Computational study of short-range order and transport properties in ionic liquid mixtures with imidazole and water.
Authorship
D.C.A.G.
Double bachelor degree in Physics and Chemistry
D.C.A.G.
Double bachelor degree in Physics and Chemistry
Defense date
07.17.2025 09:30
07.17.2025 09:30
Summary
This work focuses on the computational study of transport properties in mixtures of ionic liquids with imidazole and water, while also exploring their potential applications in short-range interactions. Specifically, it covers the analysis of the feasibility of proton mobility based on the Grotthuss mechanism, a process that enables technological applications such as proton-conducting batteries and has implications in various biological reactions. In order to evaluate the interactions between the different species interactions, the structural and dynamic properties of the mixtures are calculated. Initially, the properties of two different types of ionic liquids (protic and aprotic) dissolved in imidazole are analyzed. Subsequently, the effect that the presence of water would have on the properties of the different mixtures is evaluated, with an upper tolerance limit for water being determined.
This work focuses on the computational study of transport properties in mixtures of ionic liquids with imidazole and water, while also exploring their potential applications in short-range interactions. Specifically, it covers the analysis of the feasibility of proton mobility based on the Grotthuss mechanism, a process that enables technological applications such as proton-conducting batteries and has implications in various biological reactions. In order to evaluate the interactions between the different species interactions, the structural and dynamic properties of the mixtures are calculated. Initially, the properties of two different types of ionic liquids (protic and aprotic) dissolved in imidazole are analyzed. Subsequently, the effect that the presence of water would have on the properties of the different mixtures is evaluated, with an upper tolerance limit for water being determined.
Direction
MENDEZ MORALES, TRINIDAD (Tutorships)
OTERO LEMA, MARTIN (Co-tutorships)
MENDEZ MORALES, TRINIDAD (Tutorships)
OTERO LEMA, MARTIN (Co-tutorships)
Court
ZAS ARREGUI, ENRIQUE (Chairman)
GARCIA FEAL, XABIER (Secretary)
FONDADO FONDADO, ALFONSO (Member)
ZAS ARREGUI, ENRIQUE (Chairman)
GARCIA FEAL, XABIER (Secretary)
FONDADO FONDADO, ALFONSO (Member)
Synthesis and study of semicarbazone ligands derived from carborane
Authorship
X.A.A.
Bachelor of Chemistry
X.A.A.
Bachelor of Chemistry
Defense date
07.15.2025 09:00
07.15.2025 09:00
Summary
This work focuses on the synthesis, characterization, and study of the coordination ability of two new semicarbazone ligands functionalized with carborane groups, one bearing the meta-carborane isomer and the other the ortho-carborane isomer. This type of ligand has not been previously studied, despite its potential relevance in pharmacological applications. The synthesis of the ligands required the prior preparation of the C-formyl-meta- and C-formyl-ortho-carborane precursors, which were condensed with the commercially available compound 4-phenyl-semicarbazide. The resulting ligands, HL1 and HL2, were characterized using standard techniques, including structural analysis by X-ray diffraction. The coordination ability of the ligands was evaluated through the synthesis of complexes with transition metals: palladium, iron, copper, and cobalt. The [PdL2] and [CuL2] complexes were successfully obtained using the meta isomer and were characterized by IR spectroscopy. The [FeL2] complex with the meta isomer could not be synthesized via electrochemical methods, and the [CoL2] complexes could not be obtained with either isomer. Additionally, the synthesis of a carboranyl-iminophosphorane-semicarbazone ligand (HL3) was attempted using the Staudinger method. Although IR spectroscopy showed no significant differences between the phosphine-semicarbazone precursor and the product, suggesting the reaction did not occur, mass spectrometry revealed a peak corresponding to the expected product. This suggests that the reaction took place partially, likely limited by the low solubility of the precursor in the reaction medium.
This work focuses on the synthesis, characterization, and study of the coordination ability of two new semicarbazone ligands functionalized with carborane groups, one bearing the meta-carborane isomer and the other the ortho-carborane isomer. This type of ligand has not been previously studied, despite its potential relevance in pharmacological applications. The synthesis of the ligands required the prior preparation of the C-formyl-meta- and C-formyl-ortho-carborane precursors, which were condensed with the commercially available compound 4-phenyl-semicarbazide. The resulting ligands, HL1 and HL2, were characterized using standard techniques, including structural analysis by X-ray diffraction. The coordination ability of the ligands was evaluated through the synthesis of complexes with transition metals: palladium, iron, copper, and cobalt. The [PdL2] and [CuL2] complexes were successfully obtained using the meta isomer and were characterized by IR spectroscopy. The [FeL2] complex with the meta isomer could not be synthesized via electrochemical methods, and the [CoL2] complexes could not be obtained with either isomer. Additionally, the synthesis of a carboranyl-iminophosphorane-semicarbazone ligand (HL3) was attempted using the Staudinger method. Although IR spectroscopy showed no significant differences between the phosphine-semicarbazone precursor and the product, suggesting the reaction did not occur, mass spectrometry revealed a peak corresponding to the expected product. This suggests that the reaction took place partially, likely limited by the low solubility of the precursor in the reaction medium.
Direction
SOUSA PEDRARES, ANTONIO (Tutorships)
VÁZQUEZ CARBALLO, IRENE (Co-tutorships)
SOUSA PEDRARES, ANTONIO (Tutorships)
VÁZQUEZ CARBALLO, IRENE (Co-tutorships)
Court
GONZALEZ BELLO, CONCEPCION (Chairman)
SECO CASTRO, JOSÉ MANUEL (Secretary)
VAZQUEZ LOPEZ, MIGUEL (Member)
GONZALEZ BELLO, CONCEPCION (Chairman)
SECO CASTRO, JOSÉ MANUEL (Secretary)
VAZQUEZ LOPEZ, MIGUEL (Member)
Ethanol toxicokinetics in experimental animal models
Authorship
L.A.A.F.
Double bachelor degree in Chemistry and Biology
L.A.A.F.
Double bachelor degree in Chemistry and Biology
Defense date
07.16.2025 09:00
07.16.2025 09:00
Summary
Ethyl alcohol consumption is deeply rooted in Europe and multiple pharmacokinetic model were developed with different characteristics to try to describe its elimination over time, being its application to exprimentation animal models a crucial task in order to translate its results to humans. With this interest, a bibliographic review was conducted using the PubMed and Scopus databases reaching the conclusion that the most commonly used animal model for these pharmacokinetic studies is the rat (Rattus norvegicus). Also, factors as the administered dose, the age, sex or pregancy were found to have a significant influency on ethyl alcohol elimination, without clear conclussions about the possible influence of estral cycle. It is not possible to confirm the impact of race on the elimination pharmacokinetic in combination with the before mentioned factors, as well as the pressence of other substances, such as tobacco or cocaine, in combination with ethyl alcohol.
Ethyl alcohol consumption is deeply rooted in Europe and multiple pharmacokinetic model were developed with different characteristics to try to describe its elimination over time, being its application to exprimentation animal models a crucial task in order to translate its results to humans. With this interest, a bibliographic review was conducted using the PubMed and Scopus databases reaching the conclusion that the most commonly used animal model for these pharmacokinetic studies is the rat (Rattus norvegicus). Also, factors as the administered dose, the age, sex or pregancy were found to have a significant influency on ethyl alcohol elimination, without clear conclussions about the possible influence of estral cycle. It is not possible to confirm the impact of race on the elimination pharmacokinetic in combination with the before mentioned factors, as well as the pressence of other substances, such as tobacco or cocaine, in combination with ethyl alcohol.
Direction
POMBO RAMOS, CELIA MARIA (Tutorships)
BERMEJO BARRERA, ANA MARIA (Co-tutorships)
POMBO RAMOS, CELIA MARIA (Tutorships)
BERMEJO BARRERA, ANA MARIA (Co-tutorships)
Court
BARJA FRANCISCO, PRIMITIVO (Chairman)
FIDALGO PEREZ, MIGUEL ANGEL (Secretary)
VIÑAS DIAZ, ANA MARIA (Member)
BARJA FRANCISCO, PRIMITIVO (Chairman)
FIDALGO PEREZ, MIGUEL ANGEL (Secretary)
VIÑAS DIAZ, ANA MARIA (Member)
Optimization of methodologies in liquid chromatography - tandem mass spectrometry for the determination of hair ethyl glucuronide
Authorship
L.A.A.F.
Double bachelor degree in Chemistry and Biology
L.A.A.F.
Double bachelor degree in Chemistry and Biology
Defense date
07.15.2025 09:00
07.15.2025 09:00
Summary
Alcohol is a cause of problems in domestic, legal, workplace and economic spheres, so investigating direct alcohol markers is an important task. In this area, analysis of hair ethyl glucuronide (hEtG) is of particular interest, as this matrix has a large detection window and has gained interest in recent years. LC-MS/MS is now the preferred technique for EtG analysis, with HILIC (hydrophilic interaction liquid chromatography) playing a fundamental role. The current Degree Project has studied the effects of the composition, concentration and pH of the mobile phase, as well as the effect of column temperature, in conjunction with different chromatographic methods. Thus, an HILIC-based chromatographic method for determining hEtG was optimised, achieving a LOQ of 2,64 pg/mg, meeting the Society of Hair Testing (SoHT) requirements. Additionally, the impact of various SPE protocols and cartridges on the analytical signal was evaluated.
Alcohol is a cause of problems in domestic, legal, workplace and economic spheres, so investigating direct alcohol markers is an important task. In this area, analysis of hair ethyl glucuronide (hEtG) is of particular interest, as this matrix has a large detection window and has gained interest in recent years. LC-MS/MS is now the preferred technique for EtG analysis, with HILIC (hydrophilic interaction liquid chromatography) playing a fundamental role. The current Degree Project has studied the effects of the composition, concentration and pH of the mobile phase, as well as the effect of column temperature, in conjunction with different chromatographic methods. Thus, an HILIC-based chromatographic method for determining hEtG was optimised, achieving a LOQ of 2,64 pg/mg, meeting the Society of Hair Testing (SoHT) requirements. Additionally, the impact of various SPE protocols and cartridges on the analytical signal was evaluated.
Direction
MOREDA PIÑEIRO, ANTONIO (Tutorships)
CABARCOS FERNANDEZ, PAMELA (Co-tutorships)
MOREDA PIÑEIRO, ANTONIO (Tutorships)
CABARCOS FERNANDEZ, PAMELA (Co-tutorships)
Court
FERNANDEZ RODRIGUEZ, BERTA (Chairman)
ESTEVEZ VALCARCEL, CARLOS MANUEL (Secretary)
YEBRA BIURRUN, MARIA DEL CARMEN (Member)
FERNANDEZ RODRIGUEZ, BERTA (Chairman)
ESTEVEZ VALCARCEL, CARLOS MANUEL (Secretary)
YEBRA BIURRUN, MARIA DEL CARMEN (Member)
Photoisomerization of borylated 1,4-dienes for the synthesis of drugs and natural products
Authorship
A.A.S.
Bachelor of Chemistry
A.A.S.
Bachelor of Chemistry
Defense date
07.15.2025 09:00
07.15.2025 09:00
Summary
Photochemistry bases its reactivity in the movement of single electrons, instead of the movement of paired electrons, in other words, in the use of radicals. Traditionally, it is thought that radical chemistry is unpredictable, but that is not always the case. Using the correct substrates and conditions, photochemistry allows unique transformations with full control of the products. In modern organic chemistry, the use of photocatalysts has made it possible to extend the application of photochemistry to substrates that were previously inaccessible under low-energy conditions, leading to reactions that yield products once considered unattainable. A contra-thermodynamic alkene isomerization will be the example of transformation that it’s only available through photochemistry that we will explore in this work. This isomerization had taken place in a series of alkenyl boronates, products of an allylboration on terminal alkynes, that allow to obtain cyclopropanes after an oxidation of its C-B bond. The cyclopropanes obtained that way can be use as precursors of some drugs or products that can be found in nature, which gives this transformation a huge industrial and medical interest.
Photochemistry bases its reactivity in the movement of single electrons, instead of the movement of paired electrons, in other words, in the use of radicals. Traditionally, it is thought that radical chemistry is unpredictable, but that is not always the case. Using the correct substrates and conditions, photochemistry allows unique transformations with full control of the products. In modern organic chemistry, the use of photocatalysts has made it possible to extend the application of photochemistry to substrates that were previously inaccessible under low-energy conditions, leading to reactions that yield products once considered unattainable. A contra-thermodynamic alkene isomerization will be the example of transformation that it’s only available through photochemistry that we will explore in this work. This isomerization had taken place in a series of alkenyl boronates, products of an allylboration on terminal alkynes, that allow to obtain cyclopropanes after an oxidation of its C-B bond. The cyclopropanes obtained that way can be use as precursors of some drugs or products that can be found in nature, which gives this transformation a huge industrial and medical interest.
Direction
FAÑANAS MASTRAL, MARTIN (Tutorships)
Rivera Chao, Eva (Co-tutorships)
FAÑANAS MASTRAL, MARTIN (Tutorships)
Rivera Chao, Eva (Co-tutorships)
Court
Estévez Cabanas, Juan Carlos (Chairman)
GARCIA SUAREZ, LUIS ALBERTO (Secretary)
GONZALEZ NOYA, ANA MARIA (Member)
Estévez Cabanas, Juan Carlos (Chairman)
GARCIA SUAREZ, LUIS ALBERTO (Secretary)
GONZALEZ NOYA, ANA MARIA (Member)
Metal complexes and the study of their biological behavior in cellular environments.
Authorship
A.B.G.
Bachelor of Chemistry
A.B.G.
Bachelor of Chemistry
Defense date
07.15.2025 09:00
07.15.2025 09:00
Summary
This work presents the synthesis of coordination compounds of Cu and Zn using two different ligands, referred to in this report as HL9 [(Z)-N’- isonicotinoylpicolinohydrazonamide] and H4py [(Z)-N’-(4-methylbenzoyl)picolinohydrazonamide]. The characterization of the ligands and the complexes is carried out using several techniques: X-ray diffraction (XRD), CHNS elemental analysis, infrared (IR) spectroscopy, and, in the case of the Zn complexes, also proton nuclear magnetic resonance (1H NMR) spectroscopy. Some of these complexes will be used to assess their biological activity in two cell lines: A549 (human lung adenocarcinoma) and MRC5 (diploid fibroblasts derived from fetal lung). To understand their behavior in biological media, solubility and stability tests are conducted in different solvents: DMSO, methanol, and water. Further characterization is performed using UV-VIS, fluorescence spectroscopy and ICP-OES. The results obtained demonstrate that the procedure carried out constitutes an appropriate methodology for the synthesis of Cu and Zn metal complexes. Furthermore, these complexes show significant potential for applications of coordination chemistry in the biological field, thereby opening new avenues for future research in this area.
This work presents the synthesis of coordination compounds of Cu and Zn using two different ligands, referred to in this report as HL9 [(Z)-N’- isonicotinoylpicolinohydrazonamide] and H4py [(Z)-N’-(4-methylbenzoyl)picolinohydrazonamide]. The characterization of the ligands and the complexes is carried out using several techniques: X-ray diffraction (XRD), CHNS elemental analysis, infrared (IR) spectroscopy, and, in the case of the Zn complexes, also proton nuclear magnetic resonance (1H NMR) spectroscopy. Some of these complexes will be used to assess their biological activity in two cell lines: A549 (human lung adenocarcinoma) and MRC5 (diploid fibroblasts derived from fetal lung). To understand their behavior in biological media, solubility and stability tests are conducted in different solvents: DMSO, methanol, and water. Further characterization is performed using UV-VIS, fluorescence spectroscopy and ICP-OES. The results obtained demonstrate that the procedure carried out constitutes an appropriate methodology for the synthesis of Cu and Zn metal complexes. Furthermore, these complexes show significant potential for applications of coordination chemistry in the biological field, thereby opening new avenues for future research in this area.
Direction
García Santos, María Isabel (Tutorships)
PELAZ GARCIA, BEATRIZ (Co-tutorships)
García Santos, María Isabel (Tutorships)
PELAZ GARCIA, BEATRIZ (Co-tutorships)
Court
GONZALEZ BELLO, CONCEPCION (Chairman)
SECO CASTRO, JOSÉ MANUEL (Secretary)
VAZQUEZ LOPEZ, MIGUEL (Member)
GONZALEZ BELLO, CONCEPCION (Chairman)
SECO CASTRO, JOSÉ MANUEL (Secretary)
VAZQUEZ LOPEZ, MIGUEL (Member)
Functionalization of ketyl radicals for the synthesis of aliphatic alcohols
Authorship
G.B.C.
Bachelor of Chemistry
G.B.C.
Bachelor of Chemistry
Defense date
07.15.2025 09:00
07.15.2025 09:00
Summary
Aliphatic alcohols are a type of molecules found in a wide range of pharmaceutical compounds . Due to their importance , various methodologies have been developed to synthesize these molecules from simple aldehydes or ketones. However , because of the use of metals , highly nucleophilic reagents , or the limited scope of certain reactions , there is a great interest in developing new synthetic methods that enable the generation of these types of structures . Herein , this project aims to finalize the optimization and evaluate the scope of a new metal-free photochemica l reaction that allow us for the synthesis of aliphatic alcohols from simple aldehydes and alkenes .
Aliphatic alcohols are a type of molecules found in a wide range of pharmaceutical compounds . Due to their importance , various methodologies have been developed to synthesize these molecules from simple aldehydes or ketones. However , because of the use of metals , highly nucleophilic reagents , or the limited scope of certain reactions , there is a great interest in developing new synthetic methods that enable the generation of these types of structures . Herein , this project aims to finalize the optimization and evaluate the scope of a new metal-free photochemica l reaction that allow us for the synthesis of aliphatic alcohols from simple aldehydes and alkenes .
Direction
NAPPI , MANUEL (Tutorships)
NAPPI , MANUEL (Tutorships)
Court
Estévez Cabanas, Juan Carlos (Chairman)
GARCIA SUAREZ, LUIS ALBERTO (Secretary)
GONZALEZ NOYA, ANA MARIA (Member)
Estévez Cabanas, Juan Carlos (Chairman)
GARCIA SUAREZ, LUIS ALBERTO (Secretary)
GONZALEZ NOYA, ANA MARIA (Member)
Study of the consumption of substances of abuse with wastewater-based epidemiology
Authorship
A.C.R.
Bachelor of Chemistry
A.C.R.
Bachelor of Chemistry
Defense date
07.15.2025 09:00
07.15.2025 09:00
Summary
This Bachelor's Thesis applied Wastewater-Based Epidemiology (WBE) to measure the spatiotemporal trends of substances of abuse use. In particular, fourteen substances of (potential) abuse were analyzed: alcohol, nicotine, methadone, cannabis, amphetamine, methamphetamine, ketamine, 3,4-methylenedioxymethamphetamine (MDMA), pregabalin, gabapentin, cocaine, cis-tramadol, morphine, and fentanyl. To this end, 24-hour composite samples were collected from the wastewater of four locations (three urban and one corresponding to a correctional facility) during a “normal” week and the New Year’s week (except in the prison). Two analytical methodologies were used: direct injection for ethanol and nicotine metabolites (after enzymatic deconjugation), and solid-phase extraction for the rest of the substances, both followed by liquid chromatography coupled to tandem mass spectrometry using a triple quadrupole. Statistical analysis of the data revealed that alcohol was the most consumed legal substance of abuse, while cannabis was the most commonly used illicit drug. Furthermore, it was observed that both legal and illegal drugs were more frequently consumed during the New Year’s week, whereas pharmaceuticals were consumed at higher levels in autumn or showed no statistically significant seasonal differences. In the prison setting, with the exception of amphetamine and ethanol, the consumption of all other substances of abuse was higher.
This Bachelor's Thesis applied Wastewater-Based Epidemiology (WBE) to measure the spatiotemporal trends of substances of abuse use. In particular, fourteen substances of (potential) abuse were analyzed: alcohol, nicotine, methadone, cannabis, amphetamine, methamphetamine, ketamine, 3,4-methylenedioxymethamphetamine (MDMA), pregabalin, gabapentin, cocaine, cis-tramadol, morphine, and fentanyl. To this end, 24-hour composite samples were collected from the wastewater of four locations (three urban and one corresponding to a correctional facility) during a “normal” week and the New Year’s week (except in the prison). Two analytical methodologies were used: direct injection for ethanol and nicotine metabolites (after enzymatic deconjugation), and solid-phase extraction for the rest of the substances, both followed by liquid chromatography coupled to tandem mass spectrometry using a triple quadrupole. Statistical analysis of the data revealed that alcohol was the most consumed legal substance of abuse, while cannabis was the most commonly used illicit drug. Furthermore, it was observed that both legal and illegal drugs were more frequently consumed during the New Year’s week, whereas pharmaceuticals were consumed at higher levels in autumn or showed no statistically significant seasonal differences. In the prison setting, with the exception of amphetamine and ethanol, the consumption of all other substances of abuse was higher.
Direction
QUINTANA ALVAREZ, JOSE BENITO (Tutorships)
ESTEVEZ DANTA, ANDREA (Co-tutorships)
QUINTANA ALVAREZ, JOSE BENITO (Tutorships)
ESTEVEZ DANTA, ANDREA (Co-tutorships)
Court
FERNANDEZ RAMOS, ANTONIO (Chairman)
CASAIS LAIÑO, Mª DEL CARMEN (Secretary)
RODIL RODRIGUEZ, MARIA DEL ROSARIO (Member)
FERNANDEZ RAMOS, ANTONIO (Chairman)
CASAIS LAIÑO, Mª DEL CARMEN (Secretary)
RODIL RODRIGUEZ, MARIA DEL ROSARIO (Member)
Thiazolidinone ligands as luminescent sensors
Authorship
M.C.P.
Bachelor of Chemistry
M.C.P.
Bachelor of Chemistry
Defense date
07.15.2025 09:00
07.15.2025 09:00
Summary
This work presents a study of the luminescent properties of thiazolidinone ligands and their interaction with different salt, woth the aim of determining if they can be used as luminescent sensors for the detection of heavy metals. For this purpose, the ligands HAm4DHotaz, Am4Motaz and Am4Eotaz were synthesised and characterised. All three compounds absorbs in the visible range, but only HAm4DHotaz and Am4Eotaz exhibit emission.Additionally, solutions of the ligand HAm4DHotaz with group 12 metals (Zn, Cd and Hg) were prepared to assess wether the changes induced by these cations in the emission spectrum of the ligand allow for their detection, as a result of possible coordination with them. The resulst obtaines are promising, as the spectro of the complexews differ considerably from that of the free ligand.Furthermore, the effect of different anions,Cl-, Br- and I-, present in the zinc metal salts was also studied, with no significant differences observed in the emission spectra of the resulting complexes.
This work presents a study of the luminescent properties of thiazolidinone ligands and their interaction with different salt, woth the aim of determining if they can be used as luminescent sensors for the detection of heavy metals. For this purpose, the ligands HAm4DHotaz, Am4Motaz and Am4Eotaz were synthesised and characterised. All three compounds absorbs in the visible range, but only HAm4DHotaz and Am4Eotaz exhibit emission.Additionally, solutions of the ligand HAm4DHotaz with group 12 metals (Zn, Cd and Hg) were prepared to assess wether the changes induced by these cations in the emission spectrum of the ligand allow for their detection, as a result of possible coordination with them. The resulst obtaines are promising, as the spectro of the complexews differ considerably from that of the free ligand.Furthermore, the effect of different anions,Cl-, Br- and I-, present in the zinc metal salts was also studied, with no significant differences observed in the emission spectra of the resulting complexes.
Direction
García Santos, María Isabel (Tutorships)
CORREDOIRA VAZQUEZ, JULIO (Co-tutorships)
García Santos, María Isabel (Tutorships)
CORREDOIRA VAZQUEZ, JULIO (Co-tutorships)
Court
SAA RODRIGUEZ, CARLOS EUGENIO (Chairman)
SOUSA PEDRARES, ANTONIO (Secretary)
GARCIA DEIBE, ANA MARIA (Member)
SAA RODRIGUEZ, CARLOS EUGENIO (Chairman)
SOUSA PEDRARES, ANTONIO (Secretary)
GARCIA DEIBE, ANA MARIA (Member)
Recovery of valuable metals from electronic waste by adsorption onto carbon materials
Authorship
E.C.S.
Bachelor of Chemistry
E.C.S.
Bachelor of Chemistry
Defense date
07.15.2025 09:00
07.15.2025 09:00
Summary
This study focuses on addressing environmental pollution and the depletion of non renewable resources resulting from the overproduction of electrical and electronic devices. Precious metals, such as silver, are among their components. The recovery of Ag(I) ions from aqueous solution is investigated through adsorption onto activated carbons. Two adsorbents derived from biomass waste synthesized from almond shell (ASACK) and olive stone (OSACK) and a third synthetic one based on polyacrylonitrile (PAN), CK725, are employed. These carbons are characterized using SEM-EDX and FTIR. Functional groups associated with metal adsorption are identified, and the adsorption of Ag onto the carbons is confirmed. Adsorption experiments are conducted to evaluate the influence of the initial cation concentration, adsorbent dosage, and pH on silver adsorption efficiency and capacity, with optimal performance observed at pH 5. Adsorption kinetics are studied by applying pseudo-first-order, pseudo-second-order, and intraparticle diffusion models, with the pseudo-second-order model providing the best fit to the experimental data. To optimize the response, a Central Composite Design (CCD) is employed to study the effect of the initial silver concentration and adsorbent dosage using OSACK and CK725 carbons. Adsorption efficiency is maximized at low silver concentrations and high adsorbent dosages, while adsorption capacity increases at high silver concentrations and low adsorbent dosages. The best responses is achieved using the OSACK carbon.
This study focuses on addressing environmental pollution and the depletion of non renewable resources resulting from the overproduction of electrical and electronic devices. Precious metals, such as silver, are among their components. The recovery of Ag(I) ions from aqueous solution is investigated through adsorption onto activated carbons. Two adsorbents derived from biomass waste synthesized from almond shell (ASACK) and olive stone (OSACK) and a third synthetic one based on polyacrylonitrile (PAN), CK725, are employed. These carbons are characterized using SEM-EDX and FTIR. Functional groups associated with metal adsorption are identified, and the adsorption of Ag onto the carbons is confirmed. Adsorption experiments are conducted to evaluate the influence of the initial cation concentration, adsorbent dosage, and pH on silver adsorption efficiency and capacity, with optimal performance observed at pH 5. Adsorption kinetics are studied by applying pseudo-first-order, pseudo-second-order, and intraparticle diffusion models, with the pseudo-second-order model providing the best fit to the experimental data. To optimize the response, a Central Composite Design (CCD) is employed to study the effect of the initial silver concentration and adsorbent dosage using OSACK and CK725 carbons. Adsorption efficiency is maximized at low silver concentrations and high adsorbent dosages, while adsorption capacity increases at high silver concentrations and low adsorbent dosages. The best responses is achieved using the OSACK carbon.
Direction
FREIRE LEIRA, MARIA SONIA (Tutorships)
González Álvarez, Julia (Co-tutorships)
FREIRE LEIRA, MARIA SONIA (Tutorships)
González Álvarez, Julia (Co-tutorships)
Court
VAZQUEZ RODRIGUEZ, SAULO ANGEL (Chairman)
BARCIELA ALONSO, Ma CARMEN (Secretary)
RIVADULLA FERNANDEZ, JOSE FRANCISCO (Member)
VAZQUEZ RODRIGUEZ, SAULO ANGEL (Chairman)
BARCIELA ALONSO, Ma CARMEN (Secretary)
RIVADULLA FERNANDEZ, JOSE FRANCISCO (Member)
Synthesis and characterization of polysaccharide gels for 3D bioprinting
Authorship
L.C.P.
Bachelor of Chemistry
L.C.P.
Bachelor of Chemistry
Defense date
07.15.2025 09:00
07.15.2025 09:00
Summary
The following work focuses on the formulation of hydrogel inks based on polysaccharides such as gellan gum, carrageenan, pectin and alginate, with the aim of making them suitable for application in 3D bioprinting. To evaluate their viability as bioinks, a detailed rheological study was carried out, as well as the printing of three-dimensional structures. In the case of alginate, an exhaustive formulation study was carried out to adjust its composition to different 3D printing pressures. The results obtained showed that the inks formulated from these polysaccharide hydrogels have rheological properties suitable for use in 3D bioprinting processes.
The following work focuses on the formulation of hydrogel inks based on polysaccharides such as gellan gum, carrageenan, pectin and alginate, with the aim of making them suitable for application in 3D bioprinting. To evaluate their viability as bioinks, a detailed rheological study was carried out, as well as the printing of three-dimensional structures. In the case of alginate, an exhaustive formulation study was carried out to adjust its composition to different 3D printing pressures. The results obtained showed that the inks formulated from these polysaccharide hydrogels have rheological properties suitable for use in 3D bioprinting processes.
Direction
GIL GONZALEZ, ALVARO (Tutorships)
GIL GONZALEZ, ALVARO (Tutorships)
Court
VAZQUEZ RODRIGUEZ, SAULO ANGEL (Chairman)
BARCIELA ALONSO, Ma CARMEN (Secretary)
RIVADULLA FERNANDEZ, JOSE FRANCISCO (Member)
VAZQUEZ RODRIGUEZ, SAULO ANGEL (Chairman)
BARCIELA ALONSO, Ma CARMEN (Secretary)
RIVADULLA FERNANDEZ, JOSE FRANCISCO (Member)
Clinical laboratory contribution to the SERGAS' integrated assistencial process diabetes mellitus type 2
Authorship
I.C.F.
Double bachelor degree in Chemistry and Biology
I.C.F.
Double bachelor degree in Chemistry and Biology
Defense date
07.16.2025 09:00
07.16.2025 09:00
Summary
Precocious detection of DM in asymptomatic people can prevent or delay diabetes complications, with previous evidence proving that most of them are related to the duration and severity of hyperglicemia. The SERGAS IAP for DM2 has the objective of orienting the labor of medical professionals in the diagnosis, treatment and control of people with DM2. In this work the contributions of the Clinical Analysis Laboratory to the SERGAS’ IAP for DM2 are evaluated. Following the criteria established by the ADA, the laboratory has established an opportunistic screening for DM2, that consists on adding the determination of HbA1c to those patients without previous diagnosis of DM and an altered basal glycemia, detected in an analytic performed during the years 2023 and 2024. The data extracted from the laboratory’s informatic system, as well as the revision of the clinical history of the patients is summarized in this work. 22571 pacients with altered basal glycemia were detected. 30% of them had HbA1c values in the normal range, while 49% exhibited HbA1c values in the range of prediabetes, and 21% exhibited HbA1c values in the range of diabetes. In this last group, 2310 had also glucose values larger than 126 mg/dl in the same analytic, allowing to establish a one step diabetes diagnosis. 64% of the diabetic pacients went to subsequent analytics with HbA1c solicited in a time interval of 9,1 (std. dev. 5,4) months. The screening allows to identify undiagnosed diabetic pacients in only one analytic, as well as identifying those with unadequatelly controlled. Moreover, it helps put prediabetic pacients in the spotlight, pacients with high risk of developing diabetes, and it also gives the opportunity to act early over diabetes complications.
Precocious detection of DM in asymptomatic people can prevent or delay diabetes complications, with previous evidence proving that most of them are related to the duration and severity of hyperglicemia. The SERGAS IAP for DM2 has the objective of orienting the labor of medical professionals in the diagnosis, treatment and control of people with DM2. In this work the contributions of the Clinical Analysis Laboratory to the SERGAS’ IAP for DM2 are evaluated. Following the criteria established by the ADA, the laboratory has established an opportunistic screening for DM2, that consists on adding the determination of HbA1c to those patients without previous diagnosis of DM and an altered basal glycemia, detected in an analytic performed during the years 2023 and 2024. The data extracted from the laboratory’s informatic system, as well as the revision of the clinical history of the patients is summarized in this work. 22571 pacients with altered basal glycemia were detected. 30% of them had HbA1c values in the normal range, while 49% exhibited HbA1c values in the range of prediabetes, and 21% exhibited HbA1c values in the range of diabetes. In this last group, 2310 had also glucose values larger than 126 mg/dl in the same analytic, allowing to establish a one step diabetes diagnosis. 64% of the diabetic pacients went to subsequent analytics with HbA1c solicited in a time interval of 9,1 (std. dev. 5,4) months. The screening allows to identify undiagnosed diabetic pacients in only one analytic, as well as identifying those with unadequatelly controlled. Moreover, it helps put prediabetic pacients in the spotlight, pacients with high risk of developing diabetes, and it also gives the opportunity to act early over diabetes complications.
Direction
Rodriguez Garcia, Javier (Tutorships)
Riveiro Cruz, Manuel Alberto (Co-tutorships)
Rodriguez Garcia, Javier (Tutorships)
Riveiro Cruz, Manuel Alberto (Co-tutorships)
Court
BARJA FRANCISCO, PRIMITIVO (Chairman)
FIDALGO PEREZ, MIGUEL ANGEL (Secretary)
VIÑAS DIAZ, ANA MARIA (Member)
BARJA FRANCISCO, PRIMITIVO (Chairman)
FIDALGO PEREZ, MIGUEL ANGEL (Secretary)
VIÑAS DIAZ, ANA MARIA (Member)
Evaluation of an automatic ion exchange (HPLC) analyzer for the meassurement of glycated hemoglobin
Authorship
I.C.F.
Double bachelor degree in Chemistry and Biology
I.C.F.
Double bachelor degree in Chemistry and Biology
Defense date
07.15.2025 09:00
07.15.2025 09:00
Summary
Verifying the analytical parameters of the different equipment present in a clinical laboratory is a crucial step towards giving quality results. Specifically, glycated hemoglobin (HbA1c) is a very important parameter for both diagnosis and control of diabetic patients. This study aims to verify an HbA1c HPLC analyzer, the ADAMS 8190V, that was recently incorporated into the clinical analysis laboratory, with the purpose of verifying its analytical parameters. Clinical and Laboratory Standards Institute (CLSI) guides were used in conjunction with instructions provided by the Sociedad Española de Química Clínica (SEQC) to study imprecision, veracity and linearity. The effect of relevant interferences was also studied. Finally, a comparative study between the ADAMS 8190V and previously certificated HPLC instruments was performed, to verify that the new instruments meet the quality standards required for the technique. The ADAMS 8190V meets the required quality standards and doesn’t show interferences when exposed to most of the typical interferences that may affect its measuring capabilities, nor in the presence of hemoglobin variants. It does show interferences in the presence of high fractions of carbamylated hemoglobin. The ADAMS 8190V has good quality parameters, which coupled with its smaller analysis times, makes it a positive addition to the routine of the clinical analysis laboratory.
Verifying the analytical parameters of the different equipment present in a clinical laboratory is a crucial step towards giving quality results. Specifically, glycated hemoglobin (HbA1c) is a very important parameter for both diagnosis and control of diabetic patients. This study aims to verify an HbA1c HPLC analyzer, the ADAMS 8190V, that was recently incorporated into the clinical analysis laboratory, with the purpose of verifying its analytical parameters. Clinical and Laboratory Standards Institute (CLSI) guides were used in conjunction with instructions provided by the Sociedad Española de Química Clínica (SEQC) to study imprecision, veracity and linearity. The effect of relevant interferences was also studied. Finally, a comparative study between the ADAMS 8190V and previously certificated HPLC instruments was performed, to verify that the new instruments meet the quality standards required for the technique. The ADAMS 8190V meets the required quality standards and doesn’t show interferences when exposed to most of the typical interferences that may affect its measuring capabilities, nor in the presence of hemoglobin variants. It does show interferences in the presence of high fractions of carbamylated hemoglobin. The ADAMS 8190V has good quality parameters, which coupled with its smaller analysis times, makes it a positive addition to the routine of the clinical analysis laboratory.
Direction
Rodriguez Garcia, Javier (Tutorships)
Ortola Devesa, Juan Bautista (Co-tutorships)
Rodriguez Garcia, Javier (Tutorships)
Ortola Devesa, Juan Bautista (Co-tutorships)
Court
Estévez Cabanas, Juan Carlos (Chairman)
GARCIA SUAREZ, LUIS ALBERTO (Secretary)
GONZALEZ NOYA, ANA MARIA (Member)
Estévez Cabanas, Juan Carlos (Chairman)
GARCIA SUAREZ, LUIS ALBERTO (Secretary)
GONZALEZ NOYA, ANA MARIA (Member)
Lacquered aluminium production process
Authorship
J.C.S.
Bachelor of Chemistry
J.C.S.
Bachelor of Chemistry
Defense date
02.20.2025 09:00
02.20.2025 09:00
Summary
From its isolation to the present day, aluminium's properties have made it one of the most important metals in our society. It has numerous uses, mainly in the food industry, the manufacture of consumer goods, transport, construction and the military. This Final Degree Project studies in depth one of the procedures used to protect aluminium against corrosion, namely powder coating, which improves its resistance and durability. This type of treatment has given rise to an aluminium manufacturing industry that is currently in great demand. Specifically, the powder coating process carried out in the Aluminios Cortizo S.A.U. plant is described in detail, which involves pretreatment with different chemical solutions, a powder coating and a final polymerization. The different quality controls of the entire process are also described.
From its isolation to the present day, aluminium's properties have made it one of the most important metals in our society. It has numerous uses, mainly in the food industry, the manufacture of consumer goods, transport, construction and the military. This Final Degree Project studies in depth one of the procedures used to protect aluminium against corrosion, namely powder coating, which improves its resistance and durability. This type of treatment has given rise to an aluminium manufacturing industry that is currently in great demand. Specifically, the powder coating process carried out in the Aluminios Cortizo S.A.U. plant is described in detail, which involves pretreatment with different chemical solutions, a powder coating and a final polymerization. The different quality controls of the entire process are also described.
Direction
GONZALEZ NOYA, ANA MARIA (Tutorships)
GONZALEZ NOYA, ANA MARIA (Tutorships)
Court
Estévez Cabanas, Juan Carlos (Chairman)
GARCIA SUAREZ, LUIS ALBERTO (Secretary)
Sanmartin Matalobos, Jesus (Member)
Estévez Cabanas, Juan Carlos (Chairman)
GARCIA SUAREZ, LUIS ALBERTO (Secretary)
Sanmartin Matalobos, Jesus (Member)
Properties and applications of 6-amino-2-cyano-1,3-benzothiazole as a fluorescent probe
Authorship
N.C.V.
Bachelor of Chemistry
N.C.V.
Bachelor of Chemistry
Defense date
07.15.2025 09:00
07.15.2025 09:00
Summary
The photophysical analysis of an organic molecule and its characterization as a fluorescent probe is highly useful for the quantitative detection and/or localization of analytes. In this work, 6-amino-2-cyano-1,3-benzothiazole was characterized. Its fluorescence absorption, excitation, and emission spectra were obtained, and its solvatochromic behavior in different solvents was studied. Different models for studying solvent-solute interactions were proposed. In addition, the photophysical parameters of quantum yield and lifetime were studied for the same solvents to calculate the radiative and radiationless deactivation constants. Finally, its fluorescence emission behavior was studied at different concentrations of beta-cyclodextrin, and a model for fluorescence intensity variation based on experimental data is proposed to calculate its association constant.
The photophysical analysis of an organic molecule and its characterization as a fluorescent probe is highly useful for the quantitative detection and/or localization of analytes. In this work, 6-amino-2-cyano-1,3-benzothiazole was characterized. Its fluorescence absorption, excitation, and emission spectra were obtained, and its solvatochromic behavior in different solvents was studied. Different models for studying solvent-solute interactions were proposed. In addition, the photophysical parameters of quantum yield and lifetime were studied for the same solvents to calculate the radiative and radiationless deactivation constants. Finally, its fluorescence emission behavior was studied at different concentrations of beta-cyclodextrin, and a model for fluorescence intensity variation based on experimental data is proposed to calculate its association constant.
Direction
Rodríguez Prieto, María de la Flor (Tutorships)
Rodríguez Prieto, María de la Flor (Tutorships)
Court
VAZQUEZ RODRIGUEZ, SAULO ANGEL (Chairman)
BARCIELA ALONSO, Ma CARMEN (Secretary)
RIVADULLA FERNANDEZ, JOSE FRANCISCO (Member)
VAZQUEZ RODRIGUEZ, SAULO ANGEL (Chairman)
BARCIELA ALONSO, Ma CARMEN (Secretary)
RIVADULLA FERNANDEZ, JOSE FRANCISCO (Member)
Synthesis and modification of Caulerpin and its analogs
Authorship
H.C.C.
Bachelor of Chemistry
H.C.C.
Bachelor of Chemistry
Defense date
07.15.2025 09:00
07.15.2025 09:00
Summary
In this work we propose an alternative to the total synthesis of the seaweed alkaloid Caulerpin to that proposed by Li et al1, whose key change compromises the use of a novel C-H activation methodology developed by Huertas-Morales et al2 in 2024 for the generation of the required indole from readily available and inexpensive precursors in a scalable and high-yielding approach. Furthermore, we demonstrate the versatility of this methodology by synthesizing, characterizing and presenting for biological assays a previously unreported analogue along with all synthetic precursors. In this work we propose an alternative to the total synthesis of the seaweed alkaloid Caulerpin to that proposed by Li et al1, whose key change compromises the use of a novel C-H activation methodology developed by Huertas-Morales et al2 in 2024 for the generation of the required indole from readily available and inexpensive precursors in a scalable and high-yielding approach. Furthermore, we demonstrate the versatility of this methodology by synthesizing, characterizing and presenting for biological assays a previously unreported analogue along with all synthetic precursors.
In this work we propose an alternative to the total synthesis of the seaweed alkaloid Caulerpin to that proposed by Li et al1, whose key change compromises the use of a novel C-H activation methodology developed by Huertas-Morales et al2 in 2024 for the generation of the required indole from readily available and inexpensive precursors in a scalable and high-yielding approach. Furthermore, we demonstrate the versatility of this methodology by synthesizing, characterizing and presenting for biological assays a previously unreported analogue along with all synthetic precursors. In this work we propose an alternative to the total synthesis of the seaweed alkaloid Caulerpin to that proposed by Li et al1, whose key change compromises the use of a novel C-H activation methodology developed by Huertas-Morales et al2 in 2024 for the generation of the required indole from readily available and inexpensive precursors in a scalable and high-yielding approach. Furthermore, we demonstrate the versatility of this methodology by synthesizing, characterizing and presenting for biological assays a previously unreported analogue along with all synthetic precursors.
Direction
GULIAS COSTA, MOISES (Tutorships)
Mascareñas Cid, Jose Luis (Co-tutorships)
GULIAS COSTA, MOISES (Tutorships)
Mascareñas Cid, Jose Luis (Co-tutorships)
Court
Estévez Cabanas, Juan Carlos (Chairman)
GARCIA SUAREZ, LUIS ALBERTO (Secretary)
GONZALEZ NOYA, ANA MARIA (Member)
Estévez Cabanas, Juan Carlos (Chairman)
GARCIA SUAREZ, LUIS ALBERTO (Secretary)
GONZALEZ NOYA, ANA MARIA (Member)
Abiotic reactions using cellular machinery
Authorship
I.C.L.
Double bachelor degree in Chemistry and Biology (2ªed)
I.C.L.
Double bachelor degree in Chemistry and Biology (2ªed)
Defense date
07.15.2025 09:00
07.15.2025 09:00
Summary
Since the 2000s, one area of modern chemistry has experienced astonishing growth: bioorthogonal chemistry. This refers to any kind of chemical reaction that can be carried out within a living organism without affecting its metabolism. Bioorthogonality, in addition to avoiding secondary interactions with native functional groups, is characterized by high selectivity, rapid kinetics, and lack of toxicity. Consequently, the wide range of applications we find in biochemistry, biosynthesis, medicine and pharmacology is not surprising. Following the same philosophy, attempts are being made to develop reactions that are not only bioorthogonal but also based on photocatalytic processes. This would give rise to what we call Bioorthogonal Photocatalysis. In this Degree Final Project, new biocompatible synthetic reactions are investigated. Specifically, a photocatalytic reaction based on the a-arylation of enol acetates promoted by visible light and a photosensitizer. This reaction has been optimized, demonstrating its compatibility with aqueous media, an essential requirement for bioorthogonal chemistry. In order to transfer this transformation to cellular environments we have selected cyanobacteria since they have the necessary cellular machinery to catalyze the reaction with no external photocatalyst. This would allow the in-situ synthesis of drugs, bioactive compounds or fluorescent probes. Finally, efforts have been made to modify the substrate in order to obtain a fluorescent product, a key feature for applications in live-cell studies
Since the 2000s, one area of modern chemistry has experienced astonishing growth: bioorthogonal chemistry. This refers to any kind of chemical reaction that can be carried out within a living organism without affecting its metabolism. Bioorthogonality, in addition to avoiding secondary interactions with native functional groups, is characterized by high selectivity, rapid kinetics, and lack of toxicity. Consequently, the wide range of applications we find in biochemistry, biosynthesis, medicine and pharmacology is not surprising. Following the same philosophy, attempts are being made to develop reactions that are not only bioorthogonal but also based on photocatalytic processes. This would give rise to what we call Bioorthogonal Photocatalysis. In this Degree Final Project, new biocompatible synthetic reactions are investigated. Specifically, a photocatalytic reaction based on the a-arylation of enol acetates promoted by visible light and a photosensitizer. This reaction has been optimized, demonstrating its compatibility with aqueous media, an essential requirement for bioorthogonal chemistry. In order to transfer this transformation to cellular environments we have selected cyanobacteria since they have the necessary cellular machinery to catalyze the reaction with no external photocatalyst. This would allow the in-situ synthesis of drugs, bioactive compounds or fluorescent probes. Finally, efforts have been made to modify the substrate in order to obtain a fluorescent product, a key feature for applications in live-cell studies
Direction
Mascareñas Cid, Jose Luis (Tutorships)
TOMAS GAMASA, MARIA (Co-tutorships)
Mascareñas Cid, Jose Luis (Tutorships)
TOMAS GAMASA, MARIA (Co-tutorships)
Court
GONZALEZ BELLO, CONCEPCION (Chairman)
SECO CASTRO, JOSÉ MANUEL (Secretary)
VAZQUEZ LOPEZ, MIGUEL (Member)
GONZALEZ BELLO, CONCEPCION (Chairman)
SECO CASTRO, JOSÉ MANUEL (Secretary)
VAZQUEZ LOPEZ, MIGUEL (Member)
Multilevel selection theory: conflict between units selection
Authorship
I.C.L.
Double bachelor degree in Chemistry and Biology (2ªed)
I.C.L.
Double bachelor degree in Chemistry and Biology (2ªed)
Defense date
07.16.2025 09:00
07.16.2025 09:00
Summary
Following the acceptance of a theory of evolution mediated by natural selection and the recognition of the Modern Evolutionary Synthesis, the individual has been considered the level at which selection acts. Historically, almost every alternative has been questioned, turning this paradigm into one of the greatest pillars of Darwinism. This work reviews the most relevant literature on one of the most promising hypotheses in evolutionary biology: Multilevel Selection. This philosophy proposes that we abandon the simple model of natural selection intervening on the organism, since selection acts at different levels of biological organization, both below (cells, organelles, genes, etc.) and above (families, species, communities, etc.) the individual. The objective is to review the empirical evidence for selection proceeding at various levels and to study the biological conflict that would arise if selection at a higher level is opposed to selection at a lower level and vice versa. In addition, Multilevel Selection will be considered as a theoretical framework to explain one of the greatest enigmas of evolution: altruism. The methodology used includes the use of databases such as Web of Science and PubMed, and filters by language and date, prioritizing peer-reviewed studies. Our conclusions are positive, despite the fact that this hypothesis has been fraught with criticism since its inception and has been labeled a weak mechanism, ignoring much of the evidence. Over time, Multilevel Selection will be considered one of the most revolutionary ideas and one that has most changed our evolutionary thinking.
Following the acceptance of a theory of evolution mediated by natural selection and the recognition of the Modern Evolutionary Synthesis, the individual has been considered the level at which selection acts. Historically, almost every alternative has been questioned, turning this paradigm into one of the greatest pillars of Darwinism. This work reviews the most relevant literature on one of the most promising hypotheses in evolutionary biology: Multilevel Selection. This philosophy proposes that we abandon the simple model of natural selection intervening on the organism, since selection acts at different levels of biological organization, both below (cells, organelles, genes, etc.) and above (families, species, communities, etc.) the individual. The objective is to review the empirical evidence for selection proceeding at various levels and to study the biological conflict that would arise if selection at a higher level is opposed to selection at a lower level and vice versa. In addition, Multilevel Selection will be considered as a theoretical framework to explain one of the greatest enigmas of evolution: altruism. The methodology used includes the use of databases such as Web of Science and PubMed, and filters by language and date, prioritizing peer-reviewed studies. Our conclusions are positive, despite the fact that this hypothesis has been fraught with criticism since its inception and has been labeled a weak mechanism, ignoring much of the evidence. Over time, Multilevel Selection will be considered one of the most revolutionary ideas and one that has most changed our evolutionary thinking.
Direction
VILAS PETEIRO, ROMAN (Tutorships)
VILAS PETEIRO, ROMAN (Tutorships)
Court
BARJA FRANCISCO, PRIMITIVO (Chairman)
FIDALGO PEREZ, MIGUEL ANGEL (Secretary)
VIÑAS DIAZ, ANA MARIA (Member)
BARJA FRANCISCO, PRIMITIVO (Chairman)
FIDALGO PEREZ, MIGUEL ANGEL (Secretary)
VIÑAS DIAZ, ANA MARIA (Member)
Preparation and structural study of metallacycles with tridentate ligands [C,N,O]
Authorship
S.D.L.
Bachelor of Chemistry
S.D.L.
Bachelor of Chemistry
Defense date
07.15.2025 09:00
07.15.2025 09:00
Summary
In the present work, the synthesis and characterization of cyclometallated compounds from Schiff bases is carried out. First, compounds derived from Schiff bases are obtained by the condensation reaction between 2-aminophenol with different benzaldehydes. These ligands, which are capable of acting as tridentate ligands [C,N,O], form tetranuclear metal complexes when reacting with palladium acetate. Subsequently, the synthesis of derivatives of the complexes obtained with triphenylphosphine and 1,3,5-triaza-7-phosphatadamantane is carried out. In these derivatives, the phosphorus atom corresponding to monophosphines is coordinated to the metal atom through the phosphorus donor atoms. In turn, the tetranuclear metal complexes react with 4-aminopyridine, which is coordinated to the metal atom through the pair of free electrons from the nitrogen atom that constitutes the pyridine ring. In addition to the data corresponding to the characterization of the compounds by spectroscopic techniques such as proton, carbon and phosphorus NMR, the structural determination by X-ray diffraction of one of the tetranuclear metallic compounds and another mononuclear compound containing a monophosphine is performed.
In the present work, the synthesis and characterization of cyclometallated compounds from Schiff bases is carried out. First, compounds derived from Schiff bases are obtained by the condensation reaction between 2-aminophenol with different benzaldehydes. These ligands, which are capable of acting as tridentate ligands [C,N,O], form tetranuclear metal complexes when reacting with palladium acetate. Subsequently, the synthesis of derivatives of the complexes obtained with triphenylphosphine and 1,3,5-triaza-7-phosphatadamantane is carried out. In these derivatives, the phosphorus atom corresponding to monophosphines is coordinated to the metal atom through the phosphorus donor atoms. In turn, the tetranuclear metal complexes react with 4-aminopyridine, which is coordinated to the metal atom through the pair of free electrons from the nitrogen atom that constitutes the pyridine ring. In addition to the data corresponding to the characterization of the compounds by spectroscopic techniques such as proton, carbon and phosphorus NMR, the structural determination by X-ray diffraction of one of the tetranuclear metallic compounds and another mononuclear compound containing a monophosphine is performed.
Direction
ORTIGUEIRA AMOR, JUAN MANUEL (Tutorships)
Durán Carril, María Luz (Co-tutorships)
ORTIGUEIRA AMOR, JUAN MANUEL (Tutorships)
Durán Carril, María Luz (Co-tutorships)
Court
Estévez Cabanas, Juan Carlos (Chairman)
GARCIA SUAREZ, LUIS ALBERTO (Secretary)
GONZALEZ NOYA, ANA MARIA (Member)
Estévez Cabanas, Juan Carlos (Chairman)
GARCIA SUAREZ, LUIS ALBERTO (Secretary)
GONZALEZ NOYA, ANA MARIA (Member)
Supramolecular Polymerization of Disubstituted Opes: Role of Simetry and Absolute Configuration in Supramolecular Assemblies
Authorship
L.D.G.
Bachelor of Chemistry
L.D.G.
Bachelor of Chemistry
Defense date
07.15.2025 09:00
07.15.2025 09:00
Summary
In this Final Degree Project, the monomer 4,4’-(1,4-phenylenebis(ethyne-1,2- diyl))bis(N-((R)-nonan-2-yl)benzamide) (mono-(R)) was synthesized and characterized with the aim of studying its behavior in the formation of supramolecular aggregates. The selection of this monomer was based on previous research within the group, which demonstrated that this type of structure exhibits favorable properties for the formation of such system. Once synthesized Circular Dichroism (CD) and Ultraviolet-Visible (UV-Vis) absorption spectroscopy studies were carried out at the room temperature (ta), considering different concentration and solvent ratios. The morphology was observed by using Scanning Electron Microscopy (SEM). The results revealed that mono-(R) forms a helical structure aggregate, due to weak interactions such as hydrogen bonding and pi-pi interactions “pi-pi stacking”, which promote the formation of fibers with M-type helicity (negative Cotton effect) through an H-type self-assembly mechanism.
In this Final Degree Project, the monomer 4,4’-(1,4-phenylenebis(ethyne-1,2- diyl))bis(N-((R)-nonan-2-yl)benzamide) (mono-(R)) was synthesized and characterized with the aim of studying its behavior in the formation of supramolecular aggregates. The selection of this monomer was based on previous research within the group, which demonstrated that this type of structure exhibits favorable properties for the formation of such system. Once synthesized Circular Dichroism (CD) and Ultraviolet-Visible (UV-Vis) absorption spectroscopy studies were carried out at the room temperature (ta), considering different concentration and solvent ratios. The morphology was observed by using Scanning Electron Microscopy (SEM). The results revealed that mono-(R) forms a helical structure aggregate, due to weak interactions such as hydrogen bonding and pi-pi interactions “pi-pi stacking”, which promote the formation of fibers with M-type helicity (negative Cotton effect) through an H-type self-assembly mechanism.
Direction
QUIÑOA CABANA, EMILIO (Tutorships)
Estévez Cabanas, Juan Carlos (Co-tutorships)
QUIÑOA CABANA, EMILIO (Tutorships)
Estévez Cabanas, Juan Carlos (Co-tutorships)
Court
SAA RODRIGUEZ, CARLOS EUGENIO (Chairman)
SOUSA PEDRARES, ANTONIO (Secretary)
GARCIA DEIBE, ANA MARIA (Member)
SAA RODRIGUEZ, CARLOS EUGENIO (Chairman)
SOUSA PEDRARES, ANTONIO (Secretary)
GARCIA DEIBE, ANA MARIA (Member)
Development of analytical methodology for the analysis of emerging contaminants in waste electrical and electronic equipment.
Authorship
B.E.A.
Bachelor of Chemistry
B.E.A.
Bachelor of Chemistry
Defense date
02.20.2025 09:00
02.20.2025 09:00
Summary
The technological evolution over recent years, coupled with the increasing dependence on electrical and electronic devices in our daily lives, has led to the accumulation of large tons of Waste Electrical and Electronic Equipment (WEEE) globally. This waste includes large appliances like washing machines as well as small devices like mobile phones. Managing WEEE poses a challenge due to the presence of hazardous substances such as precious metals and polymers. Although polymers are recyclable, they contain toxic elements like bisphenols and flame retardants, which, if not handled properly, can lead to environmental contamination and adverse public health effects. In this study, an analytical methodology was developed for determining bisphenols and flame retardants in WEEE plastics. The plastic types of the samples were characterized, and various protocols based on solid-liquid extraction (LSE) assisted by ultrasound (UAE) were evaluated to identify which provided the best results in terms of recovery and matrix effects. Once the sample preparation and detection method were optimized, it was applied to 30 real WEEE samples, which were analyzed using ultra-high performance liquid chromatography coupled with tandem mass spectrometry (UPLC-MS/MS). Based on the results obtained, six out of the ten analytes considered in this study were detected in the analyzed samples, with concentrations ranging from 23 to 1,968,916 ng/g, BPA and TBBPA being the compounds with the highest detection frequencies and concentrations.
The technological evolution over recent years, coupled with the increasing dependence on electrical and electronic devices in our daily lives, has led to the accumulation of large tons of Waste Electrical and Electronic Equipment (WEEE) globally. This waste includes large appliances like washing machines as well as small devices like mobile phones. Managing WEEE poses a challenge due to the presence of hazardous substances such as precious metals and polymers. Although polymers are recyclable, they contain toxic elements like bisphenols and flame retardants, which, if not handled properly, can lead to environmental contamination and adverse public health effects. In this study, an analytical methodology was developed for determining bisphenols and flame retardants in WEEE plastics. The plastic types of the samples were characterized, and various protocols based on solid-liquid extraction (LSE) assisted by ultrasound (UAE) were evaluated to identify which provided the best results in terms of recovery and matrix effects. Once the sample preparation and detection method were optimized, it was applied to 30 real WEEE samples, which were analyzed using ultra-high performance liquid chromatography coupled with tandem mass spectrometry (UPLC-MS/MS). Based on the results obtained, six out of the ten analytes considered in this study were detected in the analyzed samples, with concentrations ranging from 23 to 1,968,916 ng/g, BPA and TBBPA being the compounds with the highest detection frequencies and concentrations.
Direction
CASTRO VARELA, GABRIELA (Tutorships)
RODRIGUEZ PEREIRO, ISAAC (Co-tutorships)
CASTRO VARELA, GABRIELA (Tutorships)
RODRIGUEZ PEREIRO, ISAAC (Co-tutorships)
Court
VAZQUEZ RODRIGUEZ, SAULO ANGEL (Chairman)
BARCIELA ALONSO, Ma CARMEN (Secretary)
RIVADULLA FERNANDEZ, JOSE FRANCISCO (Member)
VAZQUEZ RODRIGUEZ, SAULO ANGEL (Chairman)
BARCIELA ALONSO, Ma CARMEN (Secretary)
RIVADULLA FERNANDEZ, JOSE FRANCISCO (Member)
Polynuclear complexes of ligands derived from imidazolidine with short intermetallic distances
Authorship
G.F.F.
Bachelor of Chemistry
G.F.F.
Bachelor of Chemistry
Defense date
07.15.2025 09:00
07.15.2025 09:00
Summary
This memory presents two crystal structures corresponding to two Zn(II) dimeric complexes, prepared from a simple ligand (H3L = 2-(1,3-dimethylimidazolidin-2-yl)phenol), previously designed and synthesized within the research group associated with this work. Before submitting the data to the Cambridge Structural Database (CSD), it was necessary to confirm whether they had already been deposited. To make full use of the structural information available in the CSD, the use of its search software was learned. From this database, which contains over 1,350,000 deposited crystal structures, all at least dinuclear metal complexes, crystallographically characterized and with features similar to the presented compounds, were filtered. That is, those containing imidazolidine-derived ligands in which the heterocycle coordinates via both nitrogen atoms to two nearby metal centers, with the distance between them set below 4.5. Out of the 160 selected compounds, only 27 entries correspond to Zn(II) complexes. Once the key geometric parameters and associated literature were identified, an attempt was made to understand the most relevant structural characteristics of these compounds.
This memory presents two crystal structures corresponding to two Zn(II) dimeric complexes, prepared from a simple ligand (H3L = 2-(1,3-dimethylimidazolidin-2-yl)phenol), previously designed and synthesized within the research group associated with this work. Before submitting the data to the Cambridge Structural Database (CSD), it was necessary to confirm whether they had already been deposited. To make full use of the structural information available in the CSD, the use of its search software was learned. From this database, which contains over 1,350,000 deposited crystal structures, all at least dinuclear metal complexes, crystallographically characterized and with features similar to the presented compounds, were filtered. That is, those containing imidazolidine-derived ligands in which the heterocycle coordinates via both nitrogen atoms to two nearby metal centers, with the distance between them set below 4.5. Out of the 160 selected compounds, only 27 entries correspond to Zn(II) complexes. Once the key geometric parameters and associated literature were identified, an attempt was made to understand the most relevant structural characteristics of these compounds.
Direction
GARCIA DEIBE, ANA MARIA (Tutorships)
GARCIA DEIBE, ANA MARIA (Tutorships)
Court
Estévez Cabanas, Juan Carlos (Chairman)
GARCIA SUAREZ, LUIS ALBERTO (Secretary)
GONZALEZ NOYA, ANA MARIA (Member)
Estévez Cabanas, Juan Carlos (Chairman)
GARCIA SUAREZ, LUIS ALBERTO (Secretary)
GONZALEZ NOYA, ANA MARIA (Member)
Cyclotrimerizations of COTynes: Towards Carbon 3D Allotropes
Authorship
P.F.L.
Bachelor of Chemistry
P.F.L.
Bachelor of Chemistry
Defense date
07.15.2025 09:00
07.15.2025 09:00
Summary
Non-planar polycyclic aromatic hydrocarbons (PAHs) attract significant attention in research due to their unique properties which arise from their three-dimensional geometry. The COT moiety is an ideal scaffold for constructing this type of PAH, leading to molecules with novel shapes. Furthermore, COT embedded PAHs have the capacity to act as cavitands or, in their reduced forms, counterions in the presence of various metal cations. Among the common synthetic approaches to planar PAHs, metal catalyzed [2+2+2] cycloadditions of arynes (cyclotrimerizations) stand out. However, this strategy remains largely unexplored for the eight membered ring analogues, COTynes. In this project the cyclotrimerization of tribenzoCOTyne to benzofused tris(tribenzo[8]annulene) (TTBA) has been carried out. The coordination properties of TTBA in the presence of alkali metals, as well as the formation of supramolecular complexes with these cations have been explored. A theoretical and computational study was also performed to understand the behavior of the benzofused COT series upon electron addition, focusing on how the charge is distributed between the COT and benzene rings.
Non-planar polycyclic aromatic hydrocarbons (PAHs) attract significant attention in research due to their unique properties which arise from their three-dimensional geometry. The COT moiety is an ideal scaffold for constructing this type of PAH, leading to molecules with novel shapes. Furthermore, COT embedded PAHs have the capacity to act as cavitands or, in their reduced forms, counterions in the presence of various metal cations. Among the common synthetic approaches to planar PAHs, metal catalyzed [2+2+2] cycloadditions of arynes (cyclotrimerizations) stand out. However, this strategy remains largely unexplored for the eight membered ring analogues, COTynes. In this project the cyclotrimerization of tribenzoCOTyne to benzofused tris(tribenzo[8]annulene) (TTBA) has been carried out. The coordination properties of TTBA in the presence of alkali metals, as well as the formation of supramolecular complexes with these cations have been explored. A theoretical and computational study was also performed to understand the behavior of the benzofused COT series upon electron addition, focusing on how the charge is distributed between the COT and benzene rings.
Direction
SAA RODRIGUEZ, CARLOS EUGENIO (Tutorships)
VARELA CARRETE, JESUS ANGEL (Co-tutorships)
SAA RODRIGUEZ, CARLOS EUGENIO (Tutorships)
VARELA CARRETE, JESUS ANGEL (Co-tutorships)
Court
GONZALEZ BELLO, CONCEPCION (Chairman)
SECO CASTRO, JOSÉ MANUEL (Secretary)
VAZQUEZ LOPEZ, MIGUEL (Member)
GONZALEZ BELLO, CONCEPCION (Chairman)
SECO CASTRO, JOSÉ MANUEL (Secretary)
VAZQUEZ LOPEZ, MIGUEL (Member)
Development of new hydrocarbonation reactions catalyzed by iridium complexes.
Authorship
M.F.R.
Bachelor of Chemistry
M.F.R.
Bachelor of Chemistry
Defense date
07.15.2025 09:00
07.15.2025 09:00
Summary
One of the goals of this project is to study the reactivity of Iridium complexes to enable a cycloisomerization of various derivatives of a compound formed by a cyclic diketone connected by a bridge to an aromatic ring containing a directing group amide. The work focused on the synthesis of different precursors of this cyclization, creating some substrates susceptible to undergo a cycloisomerization from the activated C-H bond in ortho position relative to the amide directing group and its subsequent addition to one of the ketones on the ring. Subsequently the organometallic catalysis of these compounds were carried out using an Iridium complex that had previously yielded good results in the group. Finally, various transformations of the molecules obtained with this methodology were also carried out in order to give them greater synthetic interest.
One of the goals of this project is to study the reactivity of Iridium complexes to enable a cycloisomerization of various derivatives of a compound formed by a cyclic diketone connected by a bridge to an aromatic ring containing a directing group amide. The work focused on the synthesis of different precursors of this cyclization, creating some substrates susceptible to undergo a cycloisomerization from the activated C-H bond in ortho position relative to the amide directing group and its subsequent addition to one of the ketones on the ring. Subsequently the organometallic catalysis of these compounds were carried out using an Iridium complex that had previously yielded good results in the group. Finally, various transformations of the molecules obtained with this methodology were also carried out in order to give them greater synthetic interest.
Direction
Mascareñas Cid, Jose Luis (Tutorships)
Mascareñas Cid, Jose Luis (Tutorships)
Court
GONZALEZ BELLO, CONCEPCION (Chairman)
SECO CASTRO, JOSÉ MANUEL (Secretary)
VAZQUEZ LOPEZ, MIGUEL (Member)
GONZALEZ BELLO, CONCEPCION (Chairman)
SECO CASTRO, JOSÉ MANUEL (Secretary)
VAZQUEZ LOPEZ, MIGUEL (Member)
Synthesis of multifunctional cyclobutanes via copper-catalyzed carboboration.
Authorship
M.F.P.
Bachelor of Chemistry
M.F.P.
Bachelor of Chemistry
Defense date
07.15.2025 09:00
07.15.2025 09:00
Summary
Cyclobutanes are four-membered carbocyclic compounds that, due to their high ring strain, exhibit unique chemical properties that make them particularly attractive in organic synthesis. Despite their occurrence in natural products and bioactive compounds, their synthesis remains challenging, especially with respect to regio- and stereoselective control. In particular, the synthesis of multifuntionalized cyclobutanes continues to represent a complex and highly sought-after goal in the development of new synthetic methodologies. In this work, we present an efficient strategy for the synthesis of functionalized cyclobutanes, based on an intramolecular copper-catalyzed carboboration of 1,4-dienylboronates. This transformation enables the synthesis of highly functionalized cyclobutanes bearing two boronic esters and a vinyl group, with excellent regioselective control. This methodology could be employed due to the versatility of the incorporated boronic esters and the alkene present in the molecule, both of which can be further modified owing to the synthetic flexibility of the Bpin moiety and the alkene. This derivatization potential significantly broadens the synthetic utility and applicability of the resulting products across diverse areas of research.
Cyclobutanes are four-membered carbocyclic compounds that, due to their high ring strain, exhibit unique chemical properties that make them particularly attractive in organic synthesis. Despite their occurrence in natural products and bioactive compounds, their synthesis remains challenging, especially with respect to regio- and stereoselective control. In particular, the synthesis of multifuntionalized cyclobutanes continues to represent a complex and highly sought-after goal in the development of new synthetic methodologies. In this work, we present an efficient strategy for the synthesis of functionalized cyclobutanes, based on an intramolecular copper-catalyzed carboboration of 1,4-dienylboronates. This transformation enables the synthesis of highly functionalized cyclobutanes bearing two boronic esters and a vinyl group, with excellent regioselective control. This methodology could be employed due to the versatility of the incorporated boronic esters and the alkene present in the molecule, both of which can be further modified owing to the synthetic flexibility of the Bpin moiety and the alkene. This derivatization potential significantly broadens the synthetic utility and applicability of the resulting products across diverse areas of research.
Direction
FAÑANAS MASTRAL, MARTIN (Tutorships)
Rivera Chao, Eva (Co-tutorships)
FAÑANAS MASTRAL, MARTIN (Tutorships)
Rivera Chao, Eva (Co-tutorships)
Court
GONZALEZ BELLO, CONCEPCION (Chairman)
SECO CASTRO, JOSÉ MANUEL (Secretary)
VAZQUEZ LOPEZ, MIGUEL (Member)
GONZALEZ BELLO, CONCEPCION (Chairman)
SECO CASTRO, JOSÉ MANUEL (Secretary)
VAZQUEZ LOPEZ, MIGUEL (Member)
Bolaamphiphilic alkylbisamide hydrogels derived from (-)-shikimic acid with odd-length hydrocarbonated spacer: New nanostructured materials for drug delivery
Authorship
S.F.L.
Double bachelor degree in Chemistry and Biology
S.F.L.
Double bachelor degree in Chemistry and Biology
Defense date
07.15.2025 09:00
07.15.2025 09:00
Summary
Low molecular weight gels stand out for their versatility and structural variety, as they are soft and flexible materials capable of trapping liquids within their network, and boasting excellent properties in terms of softness, biodegradability, and biocompatibility. These characteristics generate great interest in fields such as biomedicine, cosmetics, and the food industry, increasingly expanding its outreach. This Final Degree Project focuses on the study of these materials as nanostructured systems for the transport and controlled delivery of drugs. The objectives of the project include the synthesis of a molecule derived from commercially available (-)-shikimic acid and the evaluation of its potential gelation capacity in various solvents. Furthermore, the study of its hydrogels that show optimal properties for their application as “drug delivery systems”, specifically for the entrapment and release of broad-spectrum antibiotics, is further explored.
Low molecular weight gels stand out for their versatility and structural variety, as they are soft and flexible materials capable of trapping liquids within their network, and boasting excellent properties in terms of softness, biodegradability, and biocompatibility. These characteristics generate great interest in fields such as biomedicine, cosmetics, and the food industry, increasingly expanding its outreach. This Final Degree Project focuses on the study of these materials as nanostructured systems for the transport and controlled delivery of drugs. The objectives of the project include the synthesis of a molecule derived from commercially available (-)-shikimic acid and the evaluation of its potential gelation capacity in various solvents. Furthermore, the study of its hydrogels that show optimal properties for their application as “drug delivery systems”, specifically for the entrapment and release of broad-spectrum antibiotics, is further explored.
Direction
Estévez Cabanas, Juan Carlos (Tutorships)
QUIÑOA CABANA, EMILIO (Co-tutorships)
Estévez Cabanas, Juan Carlos (Tutorships)
QUIÑOA CABANA, EMILIO (Co-tutorships)
Court
SAA RODRIGUEZ, CARLOS EUGENIO (Chairman)
SOUSA PEDRARES, ANTONIO (Secretary)
GARCIA DEIBE, ANA MARIA (Member)
SAA RODRIGUEZ, CARLOS EUGENIO (Chairman)
SOUSA PEDRARES, ANTONIO (Secretary)
GARCIA DEIBE, ANA MARIA (Member)
Antibacterial activity of synthetic hydrogels derived from (-)-shikimic acid with encapsulated antibiotics
Authorship
S.F.L.
Double bachelor degree in Chemistry and Biology
S.F.L.
Double bachelor degree in Chemistry and Biology
Defense date
07.16.2025 15:30
07.16.2025 15:30
Summary
Interest in hydrogels has increased in recent years due to their biocompatible properties, positioning them as materials of great projection in biotechnological industries such as pharmaceuticals and tissue engineering. Due to the inappropriate and abusive use of antimicrobial drugs, bacteria have developed multiple mechanisms of resistance to the action of antibiotics. In this Final Degree Project is proposed the use of a molecular hydrogel derived from (-)-shikimic acid as a transport and localized drug delivery system. Two main objectives were formulated: to evaluate the intrinsic antibacterial action of the gel, and to evaluate the capacity of encapsulation and release of antibiotics, by means of plaque diffusion studies with four bacterial species, three of them Gram-negative (Escherichia coli, Salmonella enterica subsp. enterica and Acinetobacter baumannii) and one Gram-positive (Staphylococcus epidermidis). In addition, the alteration of different parameters led to the formulation of two specific objectives: determination of the effect of incubation conditions (time and temperature), and the effect of the concentration of antibiotic used. In the latter case, the sensitivity of the bacteria was evaluated against two antibiotics from different families: beta-lactams and quinolones. The results ruled out the inherent antibacterial activity of the hydrogel but demonstrated its efficacy as an antibiotic delivery medium. Complete release of the antibiotic trapped in the hydrogel was observed, and higher concentrations resulted in greater diffusion on the plate. This verified its efficacy in inhibiting bacterial growth, with S. enterica being the bacterial species that showed the greatest sensitivity to both antibiotics. The results obtained suggest that newly synthesized hydrogels could be a promising route of antibiotic delivery in the face of the incessant emergence of bacterial resistance.
Interest in hydrogels has increased in recent years due to their biocompatible properties, positioning them as materials of great projection in biotechnological industries such as pharmaceuticals and tissue engineering. Due to the inappropriate and abusive use of antimicrobial drugs, bacteria have developed multiple mechanisms of resistance to the action of antibiotics. In this Final Degree Project is proposed the use of a molecular hydrogel derived from (-)-shikimic acid as a transport and localized drug delivery system. Two main objectives were formulated: to evaluate the intrinsic antibacterial action of the gel, and to evaluate the capacity of encapsulation and release of antibiotics, by means of plaque diffusion studies with four bacterial species, three of them Gram-negative (Escherichia coli, Salmonella enterica subsp. enterica and Acinetobacter baumannii) and one Gram-positive (Staphylococcus epidermidis). In addition, the alteration of different parameters led to the formulation of two specific objectives: determination of the effect of incubation conditions (time and temperature), and the effect of the concentration of antibiotic used. In the latter case, the sensitivity of the bacteria was evaluated against two antibiotics from different families: beta-lactams and quinolones. The results ruled out the inherent antibacterial activity of the hydrogel but demonstrated its efficacy as an antibiotic delivery medium. Complete release of the antibiotic trapped in the hydrogel was observed, and higher concentrations resulted in greater diffusion on the plate. This verified its efficacy in inhibiting bacterial growth, with S. enterica being the bacterial species that showed the greatest sensitivity to both antibiotics. The results obtained suggest that newly synthesized hydrogels could be a promising route of antibiotic delivery in the face of the incessant emergence of bacterial resistance.
Direction
LEMOS RAMOS, MANUEL LUIS (Tutorships)
AFONSO LAGES, MARTA CAROLINA (Co-tutorships)
LEMOS RAMOS, MANUEL LUIS (Tutorships)
AFONSO LAGES, MARTA CAROLINA (Co-tutorships)
Court
ESTEVEZ TORANZO, MARIA ALICIA CAROLINA (Chairman)
COVELO ARTOS, GUILLERMO (Secretary)
CANDAL SUAREZ, EVA MARIA (Member)
ESTEVEZ TORANZO, MARIA ALICIA CAROLINA (Chairman)
COVELO ARTOS, GUILLERMO (Secretary)
CANDAL SUAREZ, EVA MARIA (Member)
Design of new molecular systems for the stabilization of nucleic acids in deep eutectic solvents
Authorship
M.G.G.
Double bachelor degree in Chemistry and Biology
M.G.G.
Double bachelor degree in Chemistry and Biology
Defense date
07.16.2025 09:00
07.16.2025 09:00
Summary
Nucleic acids are currently used in a wide range of treatments due to their diverse types and functions, and they have the potential to become highly important drugs in the coming decades. One of their main drawbacks is their low stability in aqueous media, being susceptible to chemical hydrolysis, aggregation, and enzymatic degradation. A possible solution to this problem is the use of deep eutectic solvents, a type of non-aqueous solvent recently discovered, composed of a hydrogen bond donor and acceptor held together by intermolecular forces. They contain no water in their formulation, are thermally stable, inexpensive, non-toxic, and capable of dissolving biomolecules, making them potential candidates for stabilizing nucleic acids. In this research, their low toxicity was assessed through cell viability assays using MTT on model cell lines. The results obtained indicate low toxicity at relatively high concentrations, highlighting their biocompatibility and potential application in biological chemistry.
Nucleic acids are currently used in a wide range of treatments due to their diverse types and functions, and they have the potential to become highly important drugs in the coming decades. One of their main drawbacks is their low stability in aqueous media, being susceptible to chemical hydrolysis, aggregation, and enzymatic degradation. A possible solution to this problem is the use of deep eutectic solvents, a type of non-aqueous solvent recently discovered, composed of a hydrogen bond donor and acceptor held together by intermolecular forces. They contain no water in their formulation, are thermally stable, inexpensive, non-toxic, and capable of dissolving biomolecules, making them potential candidates for stabilizing nucleic acids. In this research, their low toxicity was assessed through cell viability assays using MTT on model cell lines. The results obtained indicate low toxicity at relatively high concentrations, highlighting their biocompatibility and potential application in biological chemistry.
Direction
MONTENEGRO GARCIA, JAVIER (Tutorships)
SANCHEZ FERNANDEZ, ADRIAN (Co-tutorships)
MONTENEGRO GARCIA, JAVIER (Tutorships)
SANCHEZ FERNANDEZ, ADRIAN (Co-tutorships)
Court
BARJA FRANCISCO, PRIMITIVO (Chairman)
FIDALGO PEREZ, MIGUEL ANGEL (Secretary)
VIÑAS DIAZ, ANA MARIA (Member)
BARJA FRANCISCO, PRIMITIVO (Chairman)
FIDALGO PEREZ, MIGUEL ANGEL (Secretary)
VIÑAS DIAZ, ANA MARIA (Member)
Design of new molecular systems for the stabilization and delivery of nucleic acids in deep eutectic solvents
Authorship
M.G.G.
Double bachelor degree in Chemistry and Biology
M.G.G.
Double bachelor degree in Chemistry and Biology
Defense date
07.15.2025 09:00
07.15.2025 09:00
Summary
Deep eutectic solvents (DESs) are liquids formed by mixing a hydrogen bond donor and a hydrogen bond acceptor, which promote a depression in the melting point compared to their individual components. DESs are formed through a variety of intermolecular forces (hydrogen bonds, electrostatic interactions, van der Waals forces), where different combinations of precursors allow for the generation of DESs with varied properties. Furthermore, their stability, low toxicity, and lack of water make them promising candidates for stabilizing complex molecules. In this study, experiments were conducted on the solubilization and incorporation of nucleic acids into DESs. Initially, DESs with varied compositions were formulated, and their water content was assessed using the Karl Fischer method, along with infrared spectroscopy and proton nuclear magnetic resonance measurements to verify their structure. Transfer ribonucleic acid (tRNA) was incorporated into these DESs. The conformation of the tRNA was examined using ultraviolet spectroscopy, and degradation tests were carried out to assess the stabilizing properties of the DESs. The results show the proper formation of the DESs, their purity, and a low water content. Preliminary results on the solubilization and degradation of tRNA demonstrate the ability of DESs to contain and stabilize the biomolecule. This study highlights the potential of DESs for stabilizing labile biomolecules in non-aqueous media.
Deep eutectic solvents (DESs) are liquids formed by mixing a hydrogen bond donor and a hydrogen bond acceptor, which promote a depression in the melting point compared to their individual components. DESs are formed through a variety of intermolecular forces (hydrogen bonds, electrostatic interactions, van der Waals forces), where different combinations of precursors allow for the generation of DESs with varied properties. Furthermore, their stability, low toxicity, and lack of water make them promising candidates for stabilizing complex molecules. In this study, experiments were conducted on the solubilization and incorporation of nucleic acids into DESs. Initially, DESs with varied compositions were formulated, and their water content was assessed using the Karl Fischer method, along with infrared spectroscopy and proton nuclear magnetic resonance measurements to verify their structure. Transfer ribonucleic acid (tRNA) was incorporated into these DESs. The conformation of the tRNA was examined using ultraviolet spectroscopy, and degradation tests were carried out to assess the stabilizing properties of the DESs. The results show the proper formation of the DESs, their purity, and a low water content. Preliminary results on the solubilization and degradation of tRNA demonstrate the ability of DESs to contain and stabilize the biomolecule. This study highlights the potential of DESs for stabilizing labile biomolecules in non-aqueous media.
Direction
MONTENEGRO GARCIA, JAVIER (Tutorships)
SANCHEZ FERNANDEZ, ADRIAN (Co-tutorships)
MONTENEGRO GARCIA, JAVIER (Tutorships)
SANCHEZ FERNANDEZ, ADRIAN (Co-tutorships)
Court
GONZALEZ BELLO, CONCEPCION (Chairman)
SECO CASTRO, JOSÉ MANUEL (Secretary)
VAZQUEZ LOPEZ, MIGUEL (Member)
GONZALEZ BELLO, CONCEPCION (Chairman)
SECO CASTRO, JOSÉ MANUEL (Secretary)
VAZQUEZ LOPEZ, MIGUEL (Member)
Monitoring of persistent and mobile pollutants in the aquatic environment
Authorship
N.G.M.
Bachelor of Chemistry
N.G.M.
Bachelor of Chemistry
Defense date
07.15.2025 09:00
07.15.2025 09:00
Summary
The high relevance of persistent, mobile, and toxic (PMT) compounds in the aquatic environment is due to their potential hazard, both to ecosystems and human health. This is guiding analytical research toward their detection, quantification, and control. The present study focuses on optimizing the extraction of PMT compounds from aqueous matrices using lyophilization, as well as validating an analytical methodology based on detection by LC-MS/MS. In total, the method was validated for 35 compounds from different classes, including pharmaceuticals, pesticides, and industrial reagents. The validated method was applied to a total of 72 samples collected from three regions in Spain: Galicia, Catalonia, and the Valencian Community, distributed among influent water (12), effluent (12), and surface water (48). This strategy provided a comprehensive and detailed view of the presence and distribution of these compounds throughout the different phases of the water cycle. In total, 20 compounds were quantified in the various samples, mostly belonging to the categories of pharmaceuticals and industrial reagents. Among the most frequently detected contaminants, the pharmaceutical metformin stands out, being present in 100% of the samples analyzed, with concentrations ranging from 19 to 13,103 ng/L in surface water and from 274 to 172,733 ng/L in influent and effluent water. Metformin is followed by the industrial reagents acesulfame (45 to 43,838 ng/L) and p-cumenesulfonate (102 to 376,206 ng/L).
The high relevance of persistent, mobile, and toxic (PMT) compounds in the aquatic environment is due to their potential hazard, both to ecosystems and human health. This is guiding analytical research toward their detection, quantification, and control. The present study focuses on optimizing the extraction of PMT compounds from aqueous matrices using lyophilization, as well as validating an analytical methodology based on detection by LC-MS/MS. In total, the method was validated for 35 compounds from different classes, including pharmaceuticals, pesticides, and industrial reagents. The validated method was applied to a total of 72 samples collected from three regions in Spain: Galicia, Catalonia, and the Valencian Community, distributed among influent water (12), effluent (12), and surface water (48). This strategy provided a comprehensive and detailed view of the presence and distribution of these compounds throughout the different phases of the water cycle. In total, 20 compounds were quantified in the various samples, mostly belonging to the categories of pharmaceuticals and industrial reagents. Among the most frequently detected contaminants, the pharmaceutical metformin stands out, being present in 100% of the samples analyzed, with concentrations ranging from 19 to 13,103 ng/L in surface water and from 274 to 172,733 ng/L in influent and effluent water. Metformin is followed by the industrial reagents acesulfame (45 to 43,838 ng/L) and p-cumenesulfonate (102 to 376,206 ng/L).
Direction
MONTES GOYANES, ROSA MARIA (Tutorships)
PERIN , MAURICIO (Co-tutorships)
MONTES GOYANES, ROSA MARIA (Tutorships)
PERIN , MAURICIO (Co-tutorships)
Court
FERNANDEZ RAMOS, ANTONIO (Chairman)
CASAIS LAIÑO, Mª DEL CARMEN (Secretary)
RODIL RODRIGUEZ, MARIA DEL ROSARIO (Member)
FERNANDEZ RAMOS, ANTONIO (Chairman)
CASAIS LAIÑO, Mª DEL CARMEN (Secretary)
RODIL RODRIGUEZ, MARIA DEL ROSARIO (Member)
Effect of GSK-3 inhibitors and temperature on somatic embryogenesis of Picea abies
Authorship
M.G.R.
Double bachelor degree in Chemistry and Biology
M.G.R.
Double bachelor degree in Chemistry and Biology
Defense date
07.16.2025 09:00
07.16.2025 09:00
Summary
Picea abies (Norway spruce) is a conifer of great ecological and economic importance. One option to meet the increasing demand is somatic embryogenesis, a biotechnological technique that enables the clonal propagation of elite genotypes. Futhermore, it allows for the production of individuals adapted to local cultivation conditions through the induction of an epigenetic memory to temperature, which shapes phenotypic traits. For this reason, it’s also a pioneering technique for developing plants adapted to new climate scenarios. The potential of this technique is limited by the loss of embryogenic capacity after several proliferation cycles, making it necessary to explore alternatives to maintain the production of individuals. Therefore, in this study, GSK-3 inhibitors were used with the aim of increasing the efficiency and yield of somatic embryos. The main objective of this work is to evaluate the effect of using GSK-3 inhibitors (TDZD-8 and VP3-15) on the induction and maturation of somatic embryos at different temperatures (18, 23 and 28ºC). To determinate the effect of the inhibitors, GSK-3 enzymatic activity was quantified, and macroscopic observations were conducted to assess somatic embryo production. The results showed a direct relationship between temperature and enzymatic activity, suggesting that GSK-3 activity increases in response to rising temperature. On the other hand, the inhibitors had no effect on embryo production. This is attributed to the fact that inhibitory molecules are genotype-dependent, indicating that the clones used were nor suitable for this study. This pioneering study in this species provides new insights into the effect of GSK-3 inhibitors in relation to temperature and their potential efficiency as mediators in the production of somatic embryos in Picea abies.
Picea abies (Norway spruce) is a conifer of great ecological and economic importance. One option to meet the increasing demand is somatic embryogenesis, a biotechnological technique that enables the clonal propagation of elite genotypes. Futhermore, it allows for the production of individuals adapted to local cultivation conditions through the induction of an epigenetic memory to temperature, which shapes phenotypic traits. For this reason, it’s also a pioneering technique for developing plants adapted to new climate scenarios. The potential of this technique is limited by the loss of embryogenic capacity after several proliferation cycles, making it necessary to explore alternatives to maintain the production of individuals. Therefore, in this study, GSK-3 inhibitors were used with the aim of increasing the efficiency and yield of somatic embryos. The main objective of this work is to evaluate the effect of using GSK-3 inhibitors (TDZD-8 and VP3-15) on the induction and maturation of somatic embryos at different temperatures (18, 23 and 28ºC). To determinate the effect of the inhibitors, GSK-3 enzymatic activity was quantified, and macroscopic observations were conducted to assess somatic embryo production. The results showed a direct relationship between temperature and enzymatic activity, suggesting that GSK-3 activity increases in response to rising temperature. On the other hand, the inhibitors had no effect on embryo production. This is attributed to the fact that inhibitory molecules are genotype-dependent, indicating that the clones used were nor suitable for this study. This pioneering study in this species provides new insights into the effect of GSK-3 inhibitors in relation to temperature and their potential efficiency as mediators in the production of somatic embryos in Picea abies.
Direction
VIEJO SOMOANO, MARCOS (Tutorships)
VIEJO SOMOANO, MARCOS (Tutorships)
Court
BARJA FRANCISCO, PRIMITIVO (Chairman)
FIDALGO PEREZ, MIGUEL ANGEL (Secretary)
VIÑAS DIAZ, ANA MARIA (Member)
BARJA FRANCISCO, PRIMITIVO (Chairman)
FIDALGO PEREZ, MIGUEL ANGEL (Secretary)
VIÑAS DIAZ, ANA MARIA (Member)
Experimental Study and Modeling of Protonation Mechanisms in Mosses
Authorship
M.G.R.
Double bachelor degree in Chemistry and Biology
M.G.R.
Double bachelor degree in Chemistry and Biology
Defense date
07.15.2025 09:00
07.15.2025 09:00
Summary
Mosses are good bioindicators of atmospheric and aquatic pollution. Their use as bioindicators is widely established because it is an inexpensive, simple, and highly reliable technique used for the detection of heavy metals. Understanding and characterizing the acid-base properties of the moss surfaces is essential for the subsequent determination of their metal retention capacity. In the present study, the protonation mechanisms of two moss species: Sphagnum palustre and Sphagnum denticulatum, are evaluated using the NICA and NICA-Donnan models. The fitting was performed based on charge curves obtained through acid-base titrations at different ionic strengths. These models allow for the determination of the distribution, accessibility, and abundance of active functional groups on the adsorption surface. It is shown that there are differences in adsorption capacity between the two mosses, with S. palustre being a more effective biosorbent. Furthermore, discontinuous titrations provide a better approach to understanding acid-base properties. The NICA-Donnan model is found to be suitable for predictive modeling, as it allows for the estimation of intrinsic parameters. Compared to other natural bioadsorbents, mosses are effective and versatile bioadsorbents, making them good biomonitors of environmental pollution.
Mosses are good bioindicators of atmospheric and aquatic pollution. Their use as bioindicators is widely established because it is an inexpensive, simple, and highly reliable technique used for the detection of heavy metals. Understanding and characterizing the acid-base properties of the moss surfaces is essential for the subsequent determination of their metal retention capacity. In the present study, the protonation mechanisms of two moss species: Sphagnum palustre and Sphagnum denticulatum, are evaluated using the NICA and NICA-Donnan models. The fitting was performed based on charge curves obtained through acid-base titrations at different ionic strengths. These models allow for the determination of the distribution, accessibility, and abundance of active functional groups on the adsorption surface. It is shown that there are differences in adsorption capacity between the two mosses, with S. palustre being a more effective biosorbent. Furthermore, discontinuous titrations provide a better approach to understanding acid-base properties. The NICA-Donnan model is found to be suitable for predictive modeling, as it allows for the estimation of intrinsic parameters. Compared to other natural bioadsorbents, mosses are effective and versatile bioadsorbents, making them good biomonitors of environmental pollution.
Direction
Fiol López, Sarah (Tutorships)
Antelo Martínez, Juan (Co-tutorships)
Fiol López, Sarah (Tutorships)
Antelo Martínez, Juan (Co-tutorships)
Court
VAZQUEZ RODRIGUEZ, SAULO ANGEL (Chairman)
BARCIELA ALONSO, Ma CARMEN (Secretary)
RIVADULLA FERNANDEZ, JOSE FRANCISCO (Member)
VAZQUEZ RODRIGUEZ, SAULO ANGEL (Chairman)
BARCIELA ALONSO, Ma CARMEN (Secretary)
RIVADULLA FERNANDEZ, JOSE FRANCISCO (Member)
Study of the hydrolysis process of carbamates using UV-Vis spectroscopy.
Authorship
Y.G.P.
Bachelor of Chemistry
Y.G.P.
Bachelor of Chemistry
Defense date
07.15.2025 09:00
07.15.2025 09:00
Summary
In this Bachelor's Thesis, the hydrolysis process of two carbamate ligands in the presence of different metal centers was studied using UV-Vis spectroscopy. First, the synthesis of two carbamate ligands, H2L and H2L1, was carried out, the fundamental difference between them being the presence and absence, respectively, of a nitrogen atom in the aromatic ring of the spacer, which completely affects their coordination properties. Next, their characterization was performed using solid-state and solution techniques. Finally, metal complexes derived from these were prepared with different transition metals (Cu, Ni, Zn, and Cd). Subsequently, the hydrolysis of the ligands in the presence of these metal ions was studied. For this, the UV-Vis technique was used, through which changes in the absorption bands could be observed that were associated with changes in the reaction of the H2L ligand with the different metal ions. This technique also confirmed that in the case of the H2L1 ligand, the hydrolysis process does not take place. Finally, the working temperature was modified to study its influence on the speed of the process and thus obtain information on the different reaction intermediates.
In this Bachelor's Thesis, the hydrolysis process of two carbamate ligands in the presence of different metal centers was studied using UV-Vis spectroscopy. First, the synthesis of two carbamate ligands, H2L and H2L1, was carried out, the fundamental difference between them being the presence and absence, respectively, of a nitrogen atom in the aromatic ring of the spacer, which completely affects their coordination properties. Next, their characterization was performed using solid-state and solution techniques. Finally, metal complexes derived from these were prepared with different transition metals (Cu, Ni, Zn, and Cd). Subsequently, the hydrolysis of the ligands in the presence of these metal ions was studied. For this, the UV-Vis technique was used, through which changes in the absorption bands could be observed that were associated with changes in the reaction of the H2L ligand with the different metal ions. This technique also confirmed that in the case of the H2L1 ligand, the hydrolysis process does not take place. Finally, the working temperature was modified to study its influence on the speed of the process and thus obtain information on the different reaction intermediates.
Direction
MARTINEZ CALVO, MIGUEL (Tutorships)
DOMINGUEZ CARBON, PAULA (Co-tutorships)
MARTINEZ CALVO, MIGUEL (Tutorships)
DOMINGUEZ CARBON, PAULA (Co-tutorships)
Court
SAA RODRIGUEZ, CARLOS EUGENIO (Chairman)
SOUSA PEDRARES, ANTONIO (Secretary)
GARCIA DEIBE, ANA MARIA (Member)
SAA RODRIGUEZ, CARLOS EUGENIO (Chairman)
SOUSA PEDRARES, ANTONIO (Secretary)
GARCIA DEIBE, ANA MARIA (Member)
Synthesis of nitrogenous cyclopentadienones and study of their reactivity with arynes
Authorship
G.H.G.
Bachelor of Chemistry
G.H.G.
Bachelor of Chemistry
Defense date
07.15.2025 09:00
07.15.2025 09:00
Summary
The synthesis of nanographenes and other nanometric size polycyclic systems is currently a highly interesting scientific challenge. This is due to their optoelectronic properties and the wide variety of applications as electroactive components in different devices such as organic field effect transistors (OFETs) or organic light emitting diodes (OLEDs). The nitrogen atom (N) is a versatile electron donor because its lone pair of electrons can participate in the conjugated pi system or remain perpendicular to it. The latter is what happens in heterocyclic systems derived from pyridine, where the higher electronegativity of the nitrogen compared with carbon causes the resulting polycyclic systems to be less electron rich than the carbon analogues. The incorporation of nitrogen atoms into carbon nanostructures, like nanographenes, opens the possibility of modulating their physical properties. In this final degree project, the synthesis of a nitrogen containing cyclopentadienone and its reactivity as a diene in [4+2] cycloaddition reactions with arynes is studied. Specifically, different synthetic approaches were studied to obtain 1,10 phenanthroline cyclopentadienone. Furthermore, several aryne precursors were synthesized which allowed the study of the capacity of the cyclopentadienone to participate as a diene in Diels Alder reactions.
The synthesis of nanographenes and other nanometric size polycyclic systems is currently a highly interesting scientific challenge. This is due to their optoelectronic properties and the wide variety of applications as electroactive components in different devices such as organic field effect transistors (OFETs) or organic light emitting diodes (OLEDs). The nitrogen atom (N) is a versatile electron donor because its lone pair of electrons can participate in the conjugated pi system or remain perpendicular to it. The latter is what happens in heterocyclic systems derived from pyridine, where the higher electronegativity of the nitrogen compared with carbon causes the resulting polycyclic systems to be less electron rich than the carbon analogues. The incorporation of nitrogen atoms into carbon nanostructures, like nanographenes, opens the possibility of modulating their physical properties. In this final degree project, the synthesis of a nitrogen containing cyclopentadienone and its reactivity as a diene in [4+2] cycloaddition reactions with arynes is studied. Specifically, different synthetic approaches were studied to obtain 1,10 phenanthroline cyclopentadienone. Furthermore, several aryne precursors were synthesized which allowed the study of the capacity of the cyclopentadienone to participate as a diene in Diels Alder reactions.
Direction
Pérez Meirás, María Dolores (Tutorships)
Pozo Míguez, Iago (Co-tutorships)
Pérez Meirás, María Dolores (Tutorships)
Pozo Míguez, Iago (Co-tutorships)
Court
Estévez Cabanas, Juan Carlos (Chairman)
GARCIA SUAREZ, LUIS ALBERTO (Secretary)
GONZALEZ NOYA, ANA MARIA (Member)
Estévez Cabanas, Juan Carlos (Chairman)
GARCIA SUAREZ, LUIS ALBERTO (Secretary)
GONZALEZ NOYA, ANA MARIA (Member)
Analysis of the Biological and Functional Traits (BTA) of Free-Living Marine Nematodes in Intertidal Soft Substrates of Galicia.
Authorship
J.H.D.
Double bachelor degree in Chemistry and Biology
J.H.D.
Double bachelor degree in Chemistry and Biology
Defense date
07.16.2025 15:30
07.16.2025 15:30
Summary
The analysis of biological traits (BTA) is a tool that allows the study of nematode communities from a functional point of view, as it considers both the combinations of traits expressed by the animals and the spatial distribution of the taxa. The traits commonly studied are: adult shape, adult length, buccal morphology, tail shape, and life cycle strategy. This analysis was applied to the 25 species and 73 genera of nematodes obtained from 17 intertidal localities along the Galician coast, with feeding type also added. No significant differences were found between the taxonomic composition and the biological traits of the communities with respect to sedimentary parameters. The communities are dominated by epistrate feeders or non-selective deposit feeders, scraping microvores, with conical or clavate tails, slender, with lengths ranging from 1 to 4 mm and a life strategy of extreme-intermediate colonizer (cp 2 and 3). The samples show significant differences between exposed and sheltered localities, with transitional positions for semi-exposed environments, with wave exposure thus appearing to be the factor regulating their distribution. The combination of multiple traits, rather than each individual trait, is what allows more robust detection of ecological patterns, highlighting the quality of the information provided by BTA analyses.
The analysis of biological traits (BTA) is a tool that allows the study of nematode communities from a functional point of view, as it considers both the combinations of traits expressed by the animals and the spatial distribution of the taxa. The traits commonly studied are: adult shape, adult length, buccal morphology, tail shape, and life cycle strategy. This analysis was applied to the 25 species and 73 genera of nematodes obtained from 17 intertidal localities along the Galician coast, with feeding type also added. No significant differences were found between the taxonomic composition and the biological traits of the communities with respect to sedimentary parameters. The communities are dominated by epistrate feeders or non-selective deposit feeders, scraping microvores, with conical or clavate tails, slender, with lengths ranging from 1 to 4 mm and a life strategy of extreme-intermediate colonizer (cp 2 and 3). The samples show significant differences between exposed and sheltered localities, with transitional positions for semi-exposed environments, with wave exposure thus appearing to be the factor regulating their distribution. The combination of multiple traits, rather than each individual trait, is what allows more robust detection of ecological patterns, highlighting the quality of the information provided by BTA analyses.
Direction
BESTEIRO RODRIGUEZ, MARIA CELIA (Tutorships)
CARREIRA FLORES, DIEGO (Co-tutorships)
BESTEIRO RODRIGUEZ, MARIA CELIA (Tutorships)
CARREIRA FLORES, DIEGO (Co-tutorships)
Court
ESTEVEZ TORANZO, MARIA ALICIA CAROLINA (Chairman)
COVELO ARTOS, GUILLERMO (Secretary)
CANDAL SUAREZ, EVA MARIA (Member)
ESTEVEZ TORANZO, MARIA ALICIA CAROLINA (Chairman)
COVELO ARTOS, GUILLERMO (Secretary)
CANDAL SUAREZ, EVA MARIA (Member)
Study of the Removal Efficiency of Microcontaminants in Wastewater Using Advanced Treatments
Authorship
J.H.D.
Double bachelor degree in Chemistry and Biology
J.H.D.
Double bachelor degree in Chemistry and Biology
Defense date
07.15.2025 09:00
07.15.2025 09:00
Summary
The presence of emerging microcontaminants in urban wastewater poses an environmental and health challenge, as many of these compounds are not efectively removed by conventional wastewater treatment processes. In this context, advanced oxidation processes (AOPs) offer a promising solution for their elimination, with ozonation being one of the most widely used methods. This study evaluates the effectiveness of ozone, both alone and in combination with hydrogen peroxide (H2O2), in removing various microcontaminants from the effluent of a wastewater treatment plant (WWTP). To this end, experiments were conducted under four different conditions, with the H2O2-O3 ratio varying from 0 to 0.75. Samples were analyzed by solid-phase extraction (SPE) and liquid chromatography coupled with mass spectrometry (HPLC MS). The removal results show that certain compounds such as diclofenac and carbamazepine are removed efficiently by ozone alone, while others require more reactive conditions; the test at an H2O2-O3 ratio of 0.75 was found to be the most effective. The response strongly depends on the chemical structure of the contaminant, highlighting the need to adapt the treatment to the composition of the effluent and the nature of the microcontaminants. This study demonstrates that advanced ozonation can be an effective tool for meeting new regulatory targets in wastewater treatment, when operating conditions are optimized according to the contaminant profile present.
The presence of emerging microcontaminants in urban wastewater poses an environmental and health challenge, as many of these compounds are not efectively removed by conventional wastewater treatment processes. In this context, advanced oxidation processes (AOPs) offer a promising solution for their elimination, with ozonation being one of the most widely used methods. This study evaluates the effectiveness of ozone, both alone and in combination with hydrogen peroxide (H2O2), in removing various microcontaminants from the effluent of a wastewater treatment plant (WWTP). To this end, experiments were conducted under four different conditions, with the H2O2-O3 ratio varying from 0 to 0.75. Samples were analyzed by solid-phase extraction (SPE) and liquid chromatography coupled with mass spectrometry (HPLC MS). The removal results show that certain compounds such as diclofenac and carbamazepine are removed efficiently by ozone alone, while others require more reactive conditions; the test at an H2O2-O3 ratio of 0.75 was found to be the most effective. The response strongly depends on the chemical structure of the contaminant, highlighting the need to adapt the treatment to the composition of the effluent and the nature of the microcontaminants. This study demonstrates that advanced ozonation can be an effective tool for meeting new regulatory targets in wastewater treatment, when operating conditions are optimized according to the contaminant profile present.
Direction
MONTES GOYANES, ROSA MARIA (Tutorships)
RODIL RODRIGUEZ, MARIA DEL ROSARIO (Co-tutorships)
MONTES GOYANES, ROSA MARIA (Tutorships)
RODIL RODRIGUEZ, MARIA DEL ROSARIO (Co-tutorships)
Court
FERNANDEZ RODRIGUEZ, BERTA (Chairman)
ESTEVEZ VALCARCEL, CARLOS MANUEL (Secretary)
YEBRA BIURRUN, MARIA DEL CARMEN (Member)
FERNANDEZ RODRIGUEZ, BERTA (Chairman)
ESTEVEZ VALCARCEL, CARLOS MANUEL (Secretary)
YEBRA BIURRUN, MARIA DEL CARMEN (Member)
Studies on internalisation of peptide helicates in cells
Authorship
P.I.G.
Double bachelor degree in Chemistry and Biology
P.I.G.
Double bachelor degree in Chemistry and Biology
Defense date
07.16.2025 15:30
07.16.2025 15:30
Summary
The copper helicate designed by our research group, and which will be the focus of this work, is part of a family of chemical systems that exhibit interesting DNA-binding properties, which justifies their consideration as potential therapeutic agents in the field of biomedical research. These are coordination compounds formed by a polypyridyl peptide ligand and two metal cations, Fe(II), Co(II), or in this case, Cu(II), that show selective recognition ability for three-way DNA junctions over other DNA structures, which appear transiently in the genome and, in many cases, are associated with various pathologies, such as cancer. However, their potential therapeutic application is limited by the inability to internalize into mammalian cells, as they cannot cross the membrane autonomously and, consequently, do not reach the nucleus, where the interaction with the three-way junctions or 3WJs occurs. Currently, our group is seeking new pathways for cellular internalization to replace digitonin, a non-ionic detergent used in preliminary assays, capable of permeabilizing the membrane but causing significant disruption to cellular physiology. Specifically, this project will focus on studying liposomes as an alternative pathway, given their structural and compositional analogy to the membrane. The main objective is to open the door, in the future, to the use of these compounds in biomedical research as a potential treatment for various diseases.
The copper helicate designed by our research group, and which will be the focus of this work, is part of a family of chemical systems that exhibit interesting DNA-binding properties, which justifies their consideration as potential therapeutic agents in the field of biomedical research. These are coordination compounds formed by a polypyridyl peptide ligand and two metal cations, Fe(II), Co(II), or in this case, Cu(II), that show selective recognition ability for three-way DNA junctions over other DNA structures, which appear transiently in the genome and, in many cases, are associated with various pathologies, such as cancer. However, their potential therapeutic application is limited by the inability to internalize into mammalian cells, as they cannot cross the membrane autonomously and, consequently, do not reach the nucleus, where the interaction with the three-way junctions or 3WJs occurs. Currently, our group is seeking new pathways for cellular internalization to replace digitonin, a non-ionic detergent used in preliminary assays, capable of permeabilizing the membrane but causing significant disruption to cellular physiology. Specifically, this project will focus on studying liposomes as an alternative pathway, given their structural and compositional analogy to the membrane. The main objective is to open the door, in the future, to the use of these compounds in biomedical research as a potential treatment for various diseases.
Direction
MARTINEZ COSTAS, JOSE MANUEL (Tutorships)
BARREIRO PIÑEIRO, NATALIA (Co-tutorships)
MARTINEZ COSTAS, JOSE MANUEL (Tutorships)
BARREIRO PIÑEIRO, NATALIA (Co-tutorships)
Court
ESTEVEZ TORANZO, MARIA ALICIA CAROLINA (Chairman)
COVELO ARTOS, GUILLERMO (Secretary)
CANDAL SUAREZ, EVA MARIA (Member)
ESTEVEZ TORANZO, MARIA ALICIA CAROLINA (Chairman)
COVELO ARTOS, GUILLERMO (Secretary)
CANDAL SUAREZ, EVA MARIA (Member)
Synthesis of new functionalized peptide helicates
Authorship
P.I.G.
Double bachelor degree in Chemistry and Biology
P.I.G.
Double bachelor degree in Chemistry and Biology
Defense date
07.15.2025 09:00
07.15.2025 09:00
Summary
The peptide helicates are chemical systems that exhibit interesting DNA-binding properties, justifying their consideration as potential therapeutic agents in biomedical research. They are coordination compounds composed of a polypyridyl peptide ligand and two metal cations, such as Cu(II), Co(II), or Fe(II), with the ability to selectively recognize three-way DNA junctions over other DNA structures. These junctions can transiently appear in the genome and are associated with pathologies, such as cancer. The aim of this TFG is to search for a solution, with a view to potential therapeutic application, to the main limitation of these metallopeptides: their inability to internalize cells, as they cannot cross the membrane autonomously. Currently, our group is exploring alternative strategies for the cellular internalization of these compounds to replace digitonin, which has been used effectively in preliminary assays but causes significant disruption to cellular physiology. Specifically, we will focus on the use of systems known as Cell Penetrating Peptides (CPPs), small peptides that induce the translocation of other compounds into the cell interior. This will be approached through the functionalization of the precursor peptide ligand of the helicates with a CPP composed of eight arginine residues. We will assess whether this strategy allows peptide helicates to efficiently penetrate the cells and reach the nucleus, while maintaining the selectivity of their non-functionalised analogues through three-way DNA junctions.
The peptide helicates are chemical systems that exhibit interesting DNA-binding properties, justifying their consideration as potential therapeutic agents in biomedical research. They are coordination compounds composed of a polypyridyl peptide ligand and two metal cations, such as Cu(II), Co(II), or Fe(II), with the ability to selectively recognize three-way DNA junctions over other DNA structures. These junctions can transiently appear in the genome and are associated with pathologies, such as cancer. The aim of this TFG is to search for a solution, with a view to potential therapeutic application, to the main limitation of these metallopeptides: their inability to internalize cells, as they cannot cross the membrane autonomously. Currently, our group is exploring alternative strategies for the cellular internalization of these compounds to replace digitonin, which has been used effectively in preliminary assays but causes significant disruption to cellular physiology. Specifically, we will focus on the use of systems known as Cell Penetrating Peptides (CPPs), small peptides that induce the translocation of other compounds into the cell interior. This will be approached through the functionalization of the precursor peptide ligand of the helicates with a CPP composed of eight arginine residues. We will assess whether this strategy allows peptide helicates to efficiently penetrate the cells and reach the nucleus, while maintaining the selectivity of their non-functionalised analogues through three-way DNA junctions.
Direction
VAZQUEZ LOPEZ, MIGUEL (Tutorships)
Alvar Gil, David (Co-tutorships)
VAZQUEZ LOPEZ, MIGUEL (Tutorships)
Alvar Gil, David (Co-tutorships)
Court
SAA RODRIGUEZ, CARLOS EUGENIO (Chairman)
SOUSA PEDRARES, ANTONIO (Secretary)
GARCIA DEIBE, ANA MARIA (Member)
SAA RODRIGUEZ, CARLOS EUGENIO (Chairman)
SOUSA PEDRARES, ANTONIO (Secretary)
GARCIA DEIBE, ANA MARIA (Member)
Development of a microplastic quantification method using SP-ICP-MS
Authorship
D.I.G.
Bachelor of Chemistry
D.I.G.
Bachelor of Chemistry
Defense date
07.15.2025 09:00
07.15.2025 09:00
Summary
In this work, an analytical method using single particle inductuvely coupled plasma mass spectrometry (SP-ICP-MS) was developed for determining the size and concentration of microplastics (MPs). Ammonia adduct formation was evaluated using dynamic raeaction cell (DRC) mode, observing diferents adducts at m/z 26-30. Despite this, calibration was not possible due to low signal intensity or presence of interferences. Subsequently, calibration was performed using sucrose solutions by monitoring 13C+. Calibration was also carried out using certified in size polystyrene (PS) reference materials of 2,223 um, 4,821 um and 9,475 um. The method showed a good precision and accuracy. The detection limits in size and concnetration were 416 nm and 500 particles/mL, respectively. The method was then applied to determine the size and concentration of MPs released by a tea bag and three types of food packaging films.
In this work, an analytical method using single particle inductuvely coupled plasma mass spectrometry (SP-ICP-MS) was developed for determining the size and concentration of microplastics (MPs). Ammonia adduct formation was evaluated using dynamic raeaction cell (DRC) mode, observing diferents adducts at m/z 26-30. Despite this, calibration was not possible due to low signal intensity or presence of interferences. Subsequently, calibration was performed using sucrose solutions by monitoring 13C+. Calibration was also carried out using certified in size polystyrene (PS) reference materials of 2,223 um, 4,821 um and 9,475 um. The method showed a good precision and accuracy. The detection limits in size and concnetration were 416 nm and 500 particles/mL, respectively. The method was then applied to determine the size and concentration of MPs released by a tea bag and three types of food packaging films.
Direction
PEÑA VAZQUEZ, ELENA MARIA (Tutorships)
LOPEZ MAYAN, JUAN JOSE (Co-tutorships)
PEÑA VAZQUEZ, ELENA MARIA (Tutorships)
LOPEZ MAYAN, JUAN JOSE (Co-tutorships)
Court
FERNANDEZ RODRIGUEZ, BERTA (Chairman)
ESTEVEZ VALCARCEL, CARLOS MANUEL (Secretary)
YEBRA BIURRUN, MARIA DEL CARMEN (Member)
FERNANDEZ RODRIGUEZ, BERTA (Chairman)
ESTEVEZ VALCARCEL, CARLOS MANUEL (Secretary)
YEBRA BIURRUN, MARIA DEL CARMEN (Member)
Synthesis of cyclopeptide nanotubes for energy storage.
Authorship
J.J.F.
Bachelor of Chemistry
J.J.F.
Bachelor of Chemistry
Defense date
07.15.2025 09:00
07.15.2025 09:00
Summary
In this work, the aim was to investigate the synthesis of new materials with redox properties for energy storage. For this purpose, solid-phase synthesis was used to produce cyclopeptides, which will be modified by exploiting the reaction between the amine group of a Lys residue and an alkoxyamine molecule. After the introduction of this reactive group, the compound will be purified, and reactions with two types of molecules will be explored: TTF, which can form cationic radicals capable of transmitting electrons; and HBA, whose morphology would allow the arrangement of carbon nanotubes within it. These molecules contain several carbonyl groups that can condense with the modified Lys residue, forming a macromolecule composed of a central core bound to a certain number of cyclopeptides. Once these adducts are formed and purified, they will be used in various fluorescence assays to observe their self-assembly capacity and to characterize them.
In this work, the aim was to investigate the synthesis of new materials with redox properties for energy storage. For this purpose, solid-phase synthesis was used to produce cyclopeptides, which will be modified by exploiting the reaction between the amine group of a Lys residue and an alkoxyamine molecule. After the introduction of this reactive group, the compound will be purified, and reactions with two types of molecules will be explored: TTF, which can form cationic radicals capable of transmitting electrons; and HBA, whose morphology would allow the arrangement of carbon nanotubes within it. These molecules contain several carbonyl groups that can condense with the modified Lys residue, forming a macromolecule composed of a central core bound to a certain number of cyclopeptides. Once these adducts are formed and purified, they will be used in various fluorescence assays to observe their self-assembly capacity and to characterize them.
Direction
Granja Guillán, Juan Ramón (Tutorships)
AMORIN LOPEZ, MANUEL (Co-tutorships)
Granja Guillán, Juan Ramón (Tutorships)
AMORIN LOPEZ, MANUEL (Co-tutorships)
Court
GONZALEZ BELLO, CONCEPCION (Chairman)
SECO CASTRO, JOSÉ MANUEL (Secretary)
VAZQUEZ LOPEZ, MIGUEL (Member)
GONZALEZ BELLO, CONCEPCION (Chairman)
SECO CASTRO, JOSÉ MANUEL (Secretary)
VAZQUEZ LOPEZ, MIGUEL (Member)
Epoxidation of alkenes with dioxiranes
Authorship
A.J.M.
Bachelor of Chemistry
A.J.M.
Bachelor of Chemistry
Defense date
02.20.2025 09:00
02.20.2025 09:00
Summary
This literature review is based on the analysis of dioxirane, a tricyclic organic compound characterised by a three-membered ring with two oxygen atoms of molecular form CH2O2. It was discovered in the 1970s as a very unstable and highly reactive intermediate by mechanistic and spectroscopic studies. It was soon isolated in solution, standing out for its remarkable chemical reactivity, being a powerful and selective oxidant in synthesis, particularly in epoxidations. Among the most studied derivatives is dimethyldioxirane, which can be generated in situ and which epoxidises alkenes in a stereospecific process. Its reactivity is higher with electron-rich olefins and the selectivity is marked by steric and electronic hindrances. These compounds have been applied in various chemical transformations, including the oxidation of activated C-H bonds and heteroatoms, as well as in reactions of other functional groups. The type of mechanism involved in dioxirane reactions varies depending on the substrate. In the case of epoxidations, a concerted process is observed, while with heteroatoms an SN2 type attack is observed. On the other hand, reactions with a wide variety of nucleophiles follow a heterolytic pathway and C-H bond oxidations occur via a concerted or oxygen rebound mechanism.
This literature review is based on the analysis of dioxirane, a tricyclic organic compound characterised by a three-membered ring with two oxygen atoms of molecular form CH2O2. It was discovered in the 1970s as a very unstable and highly reactive intermediate by mechanistic and spectroscopic studies. It was soon isolated in solution, standing out for its remarkable chemical reactivity, being a powerful and selective oxidant in synthesis, particularly in epoxidations. Among the most studied derivatives is dimethyldioxirane, which can be generated in situ and which epoxidises alkenes in a stereospecific process. Its reactivity is higher with electron-rich olefins and the selectivity is marked by steric and electronic hindrances. These compounds have been applied in various chemical transformations, including the oxidation of activated C-H bonds and heteroatoms, as well as in reactions of other functional groups. The type of mechanism involved in dioxirane reactions varies depending on the substrate. In the case of epoxidations, a concerted process is observed, while with heteroatoms an SN2 type attack is observed. On the other hand, reactions with a wide variety of nucleophiles follow a heterolytic pathway and C-H bond oxidations occur via a concerted or oxygen rebound mechanism.
Direction
TOJO SUAREZ, GABRIEL (Tutorships)
TOJO SUAREZ, GABRIEL (Tutorships)
Court
Estévez Cabanas, Juan Carlos (Chairman)
GARCIA SUAREZ, LUIS ALBERTO (Secretary)
Sanmartin Matalobos, Jesus (Member)
Estévez Cabanas, Juan Carlos (Chairman)
GARCIA SUAREZ, LUIS ALBERTO (Secretary)
Sanmartin Matalobos, Jesus (Member)
Synthesis of hydrophobic polymeric materials through Click reaction for the recovery of organic contaminants in wastewater
Authorship
M.L.S.
Bachelor of Chemistry
M.L.S.
Bachelor of Chemistry
Defense date
07.15.2025 09:00
07.15.2025 09:00
Summary
Today's well-being depends on the availability of petroleum, which is used as a raw material to produce food, drinking water, medicines, clothing, and numerous everyday goods. However, after use, these products often end up in the environment, where their compounds persist for years and generate adverse effects on human, animal, and plant health. These pollutants and their degradation products accumulate in soil and waterways through leaching, compromising the quality of water, an essential resource for life. It is essential to continue researching methods for the regeneration of contaminated water, with adsorption currently being one of the most widely used techniques due to its versatility and effectiveness. The adsorbents most studied by the scientific community currently are porous organic polymers (POPs) due to their characteristic properties. This thesis proposes the synthesis of hydrophobic polymeric materials that allow the extraction of organic pollutants from wastewater. The network-like structures 3 and its linear analogue 2 are the proposed targets. The synthesis of these structures via a Click reaction is proposed. The substances needed for its synthesis have been synthesized, but unfortunately, the key reaction failed, and the desired materials were not obtained.
Today's well-being depends on the availability of petroleum, which is used as a raw material to produce food, drinking water, medicines, clothing, and numerous everyday goods. However, after use, these products often end up in the environment, where their compounds persist for years and generate adverse effects on human, animal, and plant health. These pollutants and their degradation products accumulate in soil and waterways through leaching, compromising the quality of water, an essential resource for life. It is essential to continue researching methods for the regeneration of contaminated water, with adsorption currently being one of the most widely used techniques due to its versatility and effectiveness. The adsorbents most studied by the scientific community currently are porous organic polymers (POPs) due to their characteristic properties. This thesis proposes the synthesis of hydrophobic polymeric materials that allow the extraction of organic pollutants from wastewater. The network-like structures 3 and its linear analogue 2 are the proposed targets. The synthesis of these structures via a Click reaction is proposed. The substances needed for its synthesis have been synthesized, but unfortunately, the key reaction failed, and the desired materials were not obtained.
Direction
GARCIA SUAREZ, LUIS ALBERTO (Tutorships)
Rumbo Gómez, Antonio (Co-tutorships)
GARCIA SUAREZ, LUIS ALBERTO (Tutorships)
Rumbo Gómez, Antonio (Co-tutorships)
Court
SAA RODRIGUEZ, CARLOS EUGENIO (Chairman)
SOUSA PEDRARES, ANTONIO (Secretary)
GARCIA DEIBE, ANA MARIA (Member)
SAA RODRIGUEZ, CARLOS EUGENIO (Chairman)
SOUSA PEDRARES, ANTONIO (Secretary)
GARCIA DEIBE, ANA MARIA (Member)
Use of single drop microextraction for the determination of amphetamines in urine by gas chromatography-mass spectrometry
Authorship
L.L.R.
Double bachelor degree in Chemistry and Biology
L.L.R.
Double bachelor degree in Chemistry and Biology
Defense date
07.15.2025 09:00
07.15.2025 09:00
Summary
Amphetamines are a group of drugs that act as central nervous system stimulants and whose short-term consumption produces various health effects including increased heart rate and blood pressure, reduced feeling of fatigue, euphoria, decreased appetite, etc. However, long-term use can lead to dependence, anxiety, aggression, cardiovascular problems, etc. The most commonly used amphetamines include amphetamine, methamphetamine, MDMA, MDA and MDEA. In recent years, there has been a large increase in the consumption of these substances worldwide, which poses a serious problem both at individual level and for society as a whole and may lead to overdose or even death. According to this, there is a need to develop methods for their determination in biological samples. Following the principles of green chemistry, an extraction method has been proposed which is included in the so-called microextraction techniques. Therefore, the objective of this work is to optimize and validate an analytical technique for microextraction, single drop microextraction, which allows the determination and quantification of the amphetamines studied in urine samples, using gas chromatography coupled to mass spectrometry (GC-MS) as detection technique.
Amphetamines are a group of drugs that act as central nervous system stimulants and whose short-term consumption produces various health effects including increased heart rate and blood pressure, reduced feeling of fatigue, euphoria, decreased appetite, etc. However, long-term use can lead to dependence, anxiety, aggression, cardiovascular problems, etc. The most commonly used amphetamines include amphetamine, methamphetamine, MDMA, MDA and MDEA. In recent years, there has been a large increase in the consumption of these substances worldwide, which poses a serious problem both at individual level and for society as a whole and may lead to overdose or even death. According to this, there is a need to develop methods for their determination in biological samples. Following the principles of green chemistry, an extraction method has been proposed which is included in the so-called microextraction techniques. Therefore, the objective of this work is to optimize and validate an analytical technique for microextraction, single drop microextraction, which allows the determination and quantification of the amphetamines studied in urine samples, using gas chromatography coupled to mass spectrometry (GC-MS) as detection technique.
Direction
MOREDA PIÑEIRO, ANTONIO (Tutorships)
CABARCOS FERNANDEZ, PAMELA (Co-tutorships)
MOREDA PIÑEIRO, ANTONIO (Tutorships)
CABARCOS FERNANDEZ, PAMELA (Co-tutorships)
Court
FERNANDEZ RAMOS, ANTONIO (Chairman)
CASAIS LAIÑO, Mª DEL CARMEN (Secretary)
RODIL RODRIGUEZ, MARIA DEL ROSARIO (Member)
FERNANDEZ RAMOS, ANTONIO (Chairman)
CASAIS LAIÑO, Mª DEL CARMEN (Secretary)
RODIL RODRIGUEZ, MARIA DEL ROSARIO (Member)
Effect of amphetamines on the human microbiome
Authorship
L.L.R.
Double bachelor degree in Chemistry and Biology
L.L.R.
Double bachelor degree in Chemistry and Biology
Defense date
07.16.2025 15:30
07.16.2025 15:30
Summary
In recent years, the human microbiome has been the subject of much research due to its involvement in the immune system, metabolism and molecular activity. From birth, their composition varies according to various factors. This paper will focus on the impact of drugs, in particular amphetamine-type stimulants (ATS), as they are among the most abused substances worldwide. In this context, a literature review will be conducted to examine the available experimental evidence on how methamphetamine (the most common ATS) alters the composition of the microbiome, and how this dysbiosis affects human health, contributing to the development of various diseases. Methamphetamine acts as an indirect monoamine agonist, causing effects such as wakefulness, euphoria, arousal, and increased attention. However, its consumption has serious health consequences, including alterations in the microbiome. Various studies analysed show that the consumption of methamphetamine modifies the intestinal microbiota, the oral microbiota and the supragingival dental plaque microbiota, which is associated with pathologies such as obesity, intestinal inflammation, arterial hypertension, Parkinson’s disease, Alzheimer’s and certain types of cancer. All these diseases are linked to the increase or decrease of certain bacterial phyla. Therefore, it is concluded that methamphetamine consumption induces dysbiosis in microbiotas mentioned. These findings also highlight the microbiome fundamental role in the development of serious but common diseases in today’s population.
In recent years, the human microbiome has been the subject of much research due to its involvement in the immune system, metabolism and molecular activity. From birth, their composition varies according to various factors. This paper will focus on the impact of drugs, in particular amphetamine-type stimulants (ATS), as they are among the most abused substances worldwide. In this context, a literature review will be conducted to examine the available experimental evidence on how methamphetamine (the most common ATS) alters the composition of the microbiome, and how this dysbiosis affects human health, contributing to the development of various diseases. Methamphetamine acts as an indirect monoamine agonist, causing effects such as wakefulness, euphoria, arousal, and increased attention. However, its consumption has serious health consequences, including alterations in the microbiome. Various studies analysed show that the consumption of methamphetamine modifies the intestinal microbiota, the oral microbiota and the supragingival dental plaque microbiota, which is associated with pathologies such as obesity, intestinal inflammation, arterial hypertension, Parkinson’s disease, Alzheimer’s and certain types of cancer. All these diseases are linked to the increase or decrease of certain bacterial phyla. Therefore, it is concluded that methamphetamine consumption induces dysbiosis in microbiotas mentioned. These findings also highlight the microbiome fundamental role in the development of serious but common diseases in today’s population.
Direction
LEMOS RAMOS, MANUEL LUIS (Tutorships)
LEMOS RAMOS, MANUEL LUIS (Tutorships)
Court
ESTEVEZ TORANZO, MARIA ALICIA CAROLINA (Chairman)
COVELO ARTOS, GUILLERMO (Secretary)
CANDAL SUAREZ, EVA MARIA (Member)
ESTEVEZ TORANZO, MARIA ALICIA CAROLINA (Chairman)
COVELO ARTOS, GUILLERMO (Secretary)
CANDAL SUAREZ, EVA MARIA (Member)
Study of a [2+2+2] Ruthenium-catalyzed cycloaddition in cyclopeptides for their supramolecular labeling
Authorship
D.L.G.
Bachelor of Chemistry
D.L.G.
Bachelor of Chemistry
Defense date
07.15.2025 09:00
07.15.2025 09:00
Summary
The present undergraduate project was based on the solid-phase synthesis and characterization of cyclopeptides capable of participating in a Ruthenium-catalyzed cycloaddition reaction. To achieve this, a synthetic strategy was designed, consisting of the synthesis of the linear peptide, followed by its cyclization and subsequent functionalization through the introduction of an phenylacetylene group, all while the peptide remained attached to the solid support. The possibility of introducing hydrocarbon chains as a method to control and promote the final peptide assembly was also explored, enabling the study of the aforementioned cycloaddition in assembled nanotube-like models and dimeric models. The interest in these reactions stems from the conditions under which they occur, in water at room temperature, and the fluorescent properties of the resulting products. Combined with the opportunities offered by cyclopeptide chemistry, this opens up potential applications in bioorthogonal chemistry. Although the results did not meet initial expectations, this work provides a precedent in this highly promising field and helps to define future objectives for continued research.
The present undergraduate project was based on the solid-phase synthesis and characterization of cyclopeptides capable of participating in a Ruthenium-catalyzed cycloaddition reaction. To achieve this, a synthetic strategy was designed, consisting of the synthesis of the linear peptide, followed by its cyclization and subsequent functionalization through the introduction of an phenylacetylene group, all while the peptide remained attached to the solid support. The possibility of introducing hydrocarbon chains as a method to control and promote the final peptide assembly was also explored, enabling the study of the aforementioned cycloaddition in assembled nanotube-like models and dimeric models. The interest in these reactions stems from the conditions under which they occur, in water at room temperature, and the fluorescent properties of the resulting products. Combined with the opportunities offered by cyclopeptide chemistry, this opens up potential applications in bioorthogonal chemistry. Although the results did not meet initial expectations, this work provides a precedent in this highly promising field and helps to define future objectives for continued research.
Direction
Granja Guillán, Juan Ramón (Tutorships)
SAA RODRIGUEZ, CARLOS EUGENIO (Co-tutorships)
Granja Guillán, Juan Ramón (Tutorships)
SAA RODRIGUEZ, CARLOS EUGENIO (Co-tutorships)
Court
GONZALEZ BELLO, CONCEPCION (Chairman)
SECO CASTRO, JOSÉ MANUEL (Secretary)
VAZQUEZ LOPEZ, MIGUEL (Member)
GONZALEZ BELLO, CONCEPCION (Chairman)
SECO CASTRO, JOSÉ MANUEL (Secretary)
VAZQUEZ LOPEZ, MIGUEL (Member)
Determination of organic pesticides in environmental samples related to the viticulture sector.
Authorship
A.L.B.
Bachelor of Chemistry
A.L.B.
Bachelor of Chemistry
Defense date
02.20.2025 09:00
02.20.2025 09:00
Summary
The use of pesticides in agriculture has increased over the last few decades to improve productivity. At the same time, concern has grown in different international organisms and in the population regarding the adverse effects they can produce on the environment, on animals or on human beings. Therefore, over time, different analytical methodologies have been developed in order to evaluate the levels and control the possible impact of these compounds on the different environmental compartments. In this work, the optimization and validation of an analytical methodology based on the QuEChERS extraction has been carried out to determine pesticide residues in vineyard soils of Galicia and La Rioja with notable differences in their physicochemical properties, especially in their percentage of organic matter (% C) and in their texture. For this study, liquid chromatography coupled with mass spectrometry (LC-ESI-QqQ-MS) has been used as a determination technique. After the validation of the methodology, an analysis of real samples is carried out, both from La Rioja and Galicia, to study the dissipation and temporary evolution of pesticide residues in these soils over five campaigns.
The use of pesticides in agriculture has increased over the last few decades to improve productivity. At the same time, concern has grown in different international organisms and in the population regarding the adverse effects they can produce on the environment, on animals or on human beings. Therefore, over time, different analytical methodologies have been developed in order to evaluate the levels and control the possible impact of these compounds on the different environmental compartments. In this work, the optimization and validation of an analytical methodology based on the QuEChERS extraction has been carried out to determine pesticide residues in vineyard soils of Galicia and La Rioja with notable differences in their physicochemical properties, especially in their percentage of organic matter (% C) and in their texture. For this study, liquid chromatography coupled with mass spectrometry (LC-ESI-QqQ-MS) has been used as a determination technique. After the validation of the methodology, an analysis of real samples is carried out, both from La Rioja and Galicia, to study the dissipation and temporary evolution of pesticide residues in these soils over five campaigns.
Direction
RAMIL CRIADO, MARIA (Tutorships)
RAMIL CRIADO, MARIA (Tutorships)
Court
VAZQUEZ RODRIGUEZ, SAULO ANGEL (Chairman)
BARCIELA ALONSO, Ma CARMEN (Secretary)
RIVADULLA FERNANDEZ, JOSE FRANCISCO (Member)
VAZQUEZ RODRIGUEZ, SAULO ANGEL (Chairman)
BARCIELA ALONSO, Ma CARMEN (Secretary)
RIVADULLA FERNANDEZ, JOSE FRANCISCO (Member)
Design and use of technosoils for the immobilization of nitrate and phosphate in aquatic systems.
Authorship
N.L.C.
Bachelor of Chemistry
N.L.C.
Bachelor of Chemistry
Defense date
02.20.2025 09:00
02.20.2025 09:00
Summary
The retention of nitrate and phosphate in aquatic environments is crucial for maintaining ecological balance and preventing eutrophication, a phenomenon characterized by excessive algae growth due to nutrient accumulation. This leads to oxygen depletion and a consequent decline in water quality. These nutrients come from various sources, such as agricultural fertilizers, urban or industrial wastewater, making proper management and the appropriate use of products essential. Adsorption as a retention method involves the adherence of phosphates, nitrates, or other substances to the colloids present in the soil or sediments. In this study, zero-valent iron (ZVI) particles were used as an adsorbent, obtained through a green synthesis method using eucalyptus leaves, and their effectiveness under different conditions was analyzed. Additionally, the adsorptive capacity of these particles was evaluated in varying proportions combined with other materials. The results show that ZVI adsorbs phosphate present in water, with adsorption directly varying according to the concentration of the adsorbent and phosphate. Increasing the pH decreases adsorption. Conversely, nitrates are not adsorbed, meaning this anion does not interfere with phosphate adsorption. When combined with different materials, the iron particles behave differently depending on the nature of these materials. For instance, the combination with corn biochar is less effective, whereas combining with technosol or pine sawdust shows improvement, as adsorption is higher with mixed materials.
The retention of nitrate and phosphate in aquatic environments is crucial for maintaining ecological balance and preventing eutrophication, a phenomenon characterized by excessive algae growth due to nutrient accumulation. This leads to oxygen depletion and a consequent decline in water quality. These nutrients come from various sources, such as agricultural fertilizers, urban or industrial wastewater, making proper management and the appropriate use of products essential. Adsorption as a retention method involves the adherence of phosphates, nitrates, or other substances to the colloids present in the soil or sediments. In this study, zero-valent iron (ZVI) particles were used as an adsorbent, obtained through a green synthesis method using eucalyptus leaves, and their effectiveness under different conditions was analyzed. Additionally, the adsorptive capacity of these particles was evaluated in varying proportions combined with other materials. The results show that ZVI adsorbs phosphate present in water, with adsorption directly varying according to the concentration of the adsorbent and phosphate. Increasing the pH decreases adsorption. Conversely, nitrates are not adsorbed, meaning this anion does not interfere with phosphate adsorption. When combined with different materials, the iron particles behave differently depending on the nature of these materials. For instance, the combination with corn biochar is less effective, whereas combining with technosol or pine sawdust shows improvement, as adsorption is higher with mixed materials.
Direction
Fiol López, Sarah (Tutorships)
Antelo Martínez, Juan (Co-tutorships)
Fiol López, Sarah (Tutorships)
Antelo Martínez, Juan (Co-tutorships)
Court
VAZQUEZ RODRIGUEZ, SAULO ANGEL (Chairman)
BARCIELA ALONSO, Ma CARMEN (Secretary)
RIVADULLA FERNANDEZ, JOSE FRANCISCO (Member)
VAZQUEZ RODRIGUEZ, SAULO ANGEL (Chairman)
BARCIELA ALONSO, Ma CARMEN (Secretary)
RIVADULLA FERNANDEZ, JOSE FRANCISCO (Member)
Cluster platinum subnanometric electrochemistry sythesis
Authorship
S.M.G.
Bachelor of Chemistry
S.M.G.
Bachelor of Chemistry
Defense date
07.15.2025 09:00
07.15.2025 09:00
Summary
In recent years, nanotechnology has become a significant scientific discipline, with applications from our everyday life to fields such as biomedicine, catalysis and environmental science. The ability to manipulate materials at the atomic scale has enabled the development of new materials and devices with novel and improved properties. Within this context, metallic clusters stand out. These are small groupings of atoms that, due to their reduced dimension, exhibit unique physicochemical properties, closer to those of molecules than to those of bulk metal. These structures are highly promising for a variety of applications, especially in catalysis. In this work, the synthesis of platinum clusters was investigated. Platinum is a noble metal of great interest due to its scarcity in the Earth´s crust and its exceptional catalytic properties. The main objective was to optimize its synthesis using an electrochemical method, analysing the different parameters that influence the process in order to achieve better control over the size of the formed species. Due to the high sensitivity of the electrochemical method, an alternative chemical synthesis route was also explored, with the aim of achieve greater stability and reliability in cluster production, as well as evaluating the suitability of both methods.
In recent years, nanotechnology has become a significant scientific discipline, with applications from our everyday life to fields such as biomedicine, catalysis and environmental science. The ability to manipulate materials at the atomic scale has enabled the development of new materials and devices with novel and improved properties. Within this context, metallic clusters stand out. These are small groupings of atoms that, due to their reduced dimension, exhibit unique physicochemical properties, closer to those of molecules than to those of bulk metal. These structures are highly promising for a variety of applications, especially in catalysis. In this work, the synthesis of platinum clusters was investigated. Platinum is a noble metal of great interest due to its scarcity in the Earth´s crust and its exceptional catalytic properties. The main objective was to optimize its synthesis using an electrochemical method, analysing the different parameters that influence the process in order to achieve better control over the size of the formed species. Due to the high sensitivity of the electrochemical method, an alternative chemical synthesis route was also explored, with the aim of achieve greater stability and reliability in cluster production, as well as evaluating the suitability of both methods.
Direction
VAZQUEZ VAZQUEZ, CARLOS (Tutorships)
BLANCO TRILLO, JOSE MANUEL (Co-tutorships)
VAZQUEZ VAZQUEZ, CARLOS (Tutorships)
BLANCO TRILLO, JOSE MANUEL (Co-tutorships)
Court
FERNANDEZ RAMOS, ANTONIO (Chairman)
CASAIS LAIÑO, Mª DEL CARMEN (Secretary)
RODIL RODRIGUEZ, MARIA DEL ROSARIO (Member)
FERNANDEZ RAMOS, ANTONIO (Chairman)
CASAIS LAIÑO, Mª DEL CARMEN (Secretary)
RODIL RODRIGUEZ, MARIA DEL ROSARIO (Member)
Enzyme Inhibitors Based on the Intrinsic Motion of the Target
Authorship
A.M.A.
Bachelor of Chemistry
A.M.A.
Bachelor of Chemistry
Defense date
07.15.2025 09:00
07.15.2025 09:00
Summary
Antibiotics have been fundamental drugs in the advancement of modern medicine; however, their effectiveness is threatened by the concerning global spread of multidrug-resistant bacterial strains. In response to this challenge, there is a growing need to design antibacterial agents with innovative and selective mechanisms of action that target specific pathogen sites in order to preserve the microbiome and minimize the development of resistance. Shikimate kinase is an essential enzyme in the shikimic acid pathway, involved in the synthesis of metabolites crucial for the survival of pathogens such as Mycobacterium tuberculosis and Helicobacter pylori. The enzyme’s catalytic activity is closely dependent on its conformational dynamics, alternating between two main conformations: an open, catalytically inactive state and a closed, catalytically active state. The aim of this Bachelor's Thesis is the synthesis of hydroxylamines 14a and 14b, derived from the natural substrate that incorporate a bulky aromatic group at the C5 position. This substituent will interact with the nonpolar residues of the active site, stabilizing the enzyme's open conformation and inhibiting its catalytic activity. The key and challenging step in this synthesis was the oxidation of the intermediate amines 15 and the adaptation of the overoxidized products 24 and 25 to benefit the synthetic route.
Antibiotics have been fundamental drugs in the advancement of modern medicine; however, their effectiveness is threatened by the concerning global spread of multidrug-resistant bacterial strains. In response to this challenge, there is a growing need to design antibacterial agents with innovative and selective mechanisms of action that target specific pathogen sites in order to preserve the microbiome and minimize the development of resistance. Shikimate kinase is an essential enzyme in the shikimic acid pathway, involved in the synthesis of metabolites crucial for the survival of pathogens such as Mycobacterium tuberculosis and Helicobacter pylori. The enzyme’s catalytic activity is closely dependent on its conformational dynamics, alternating between two main conformations: an open, catalytically inactive state and a closed, catalytically active state. The aim of this Bachelor's Thesis is the synthesis of hydroxylamines 14a and 14b, derived from the natural substrate that incorporate a bulky aromatic group at the C5 position. This substituent will interact with the nonpolar residues of the active site, stabilizing the enzyme's open conformation and inhibiting its catalytic activity. The key and challenging step in this synthesis was the oxidation of the intermediate amines 15 and the adaptation of the overoxidized products 24 and 25 to benefit the synthetic route.
Direction
GONZALEZ BELLO, CONCEPCION (Tutorships)
GONZALEZ BELLO, CONCEPCION (Tutorships)
Court
Estévez Cabanas, Juan Carlos (Chairman)
GARCIA SUAREZ, LUIS ALBERTO (Secretary)
GONZALEZ NOYA, ANA MARIA (Member)
Estévez Cabanas, Juan Carlos (Chairman)
GARCIA SUAREZ, LUIS ALBERTO (Secretary)
GONZALEZ NOYA, ANA MARIA (Member)
Study of the potential formation of alanine in the interstellar media
Authorship
R.M.G.
Bachelor of Chemistry
R.M.G.
Bachelor of Chemistry
Defense date
07.15.2025 09:00
07.15.2025 09:00
Summary
The ISM is a vast and heterogeneous space mainly composed of gas and dust where temperatures vary over a broad range. Organic reactivity was considered limited in extraterrestrial space until the early 1970s, when isotopic analyses of the Murchison and Murray meteorites revealed the presence of amino acids, demonstrating active extraterrestrial chemistry. Nowadays, understanding how life building molecules are formed in the inhospitous conditions of the ISM is a subject of scientific interest. Surface chemistry is believed to play a key role in this matter. Nevertheless, the ISM is mainly gaseous, making gas phase reactions also promising candidates for the formation of such molecules. Here, we present an extensive computational investigation to unravel the possible pathways leading to the formation of alanine in the ISM via gas-phase reactions. With this purpose, the AutoMeKin software was used in combination with MOPAC and Gaussian16, along with the semiempirical PM7 method and Density Functional Theory (DFT) [M08HX/6-31+G(d,p)], respectively. Our findings reveal that alanine could be formed by the reaction between aminocarbenes and carbonylic compounds.
The ISM is a vast and heterogeneous space mainly composed of gas and dust where temperatures vary over a broad range. Organic reactivity was considered limited in extraterrestrial space until the early 1970s, when isotopic analyses of the Murchison and Murray meteorites revealed the presence of amino acids, demonstrating active extraterrestrial chemistry. Nowadays, understanding how life building molecules are formed in the inhospitous conditions of the ISM is a subject of scientific interest. Surface chemistry is believed to play a key role in this matter. Nevertheless, the ISM is mainly gaseous, making gas phase reactions also promising candidates for the formation of such molecules. Here, we present an extensive computational investigation to unravel the possible pathways leading to the formation of alanine in the ISM via gas-phase reactions. With this purpose, the AutoMeKin software was used in combination with MOPAC and Gaussian16, along with the semiempirical PM7 method and Density Functional Theory (DFT) [M08HX/6-31+G(d,p)], respectively. Our findings reveal that alanine could be formed by the reaction between aminocarbenes and carbonylic compounds.
Direction
FERNANDEZ RAMOS, ANTONIO (Tutorships)
CASTIÑEIRA REIS, MARTA (Co-tutorships)
FERNANDEZ RAMOS, ANTONIO (Tutorships)
CASTIÑEIRA REIS, MARTA (Co-tutorships)
Court
FERNANDEZ RODRIGUEZ, BERTA (Chairman)
ESTEVEZ VALCARCEL, CARLOS MANUEL (Secretary)
YEBRA BIURRUN, MARIA DEL CARMEN (Member)
FERNANDEZ RODRIGUEZ, BERTA (Chairman)
ESTEVEZ VALCARCEL, CARLOS MANUEL (Secretary)
YEBRA BIURRUN, MARIA DEL CARMEN (Member)
Study and stability of DNA origami: Study of the influence of magnesium concentration
Authorship
I.M.Q.
Bachelor of Chemistry
I.M.Q.
Bachelor of Chemistry
Defense date
07.15.2025 09:00
07.15.2025 09:00
Summary
DNA is an ideal material for constructing nanostructures (tiles or origami) thanks to Watson-Crick base pairing, which enables self-assembly into 2D and 3D shapes with precise control over form and size. Additionally, its water solubility, biodegradability, and biocompatibility make it a promising material for nanotechnology. However, for many applications, such as nanomedicine, its stability in physiological fluids, where conditions differ from assembly buffers, is critical. This project studied the stability of three origami structures with distinct shapes and sizes in buffer solutions containing low Mg2+ concentrations. This cation, essential for neutralizing DNA’s negative charges and reducing inter-helix repulsion, is used at high concentrations during assembly but is far less abundant in physiological environments. To achieve this, the three structures were purified in varying Mg2+ concentrations and subsequently characterized to evaluate how reduced Mg2+ levels impacted their structural integrity and stability.
DNA is an ideal material for constructing nanostructures (tiles or origami) thanks to Watson-Crick base pairing, which enables self-assembly into 2D and 3D shapes with precise control over form and size. Additionally, its water solubility, biodegradability, and biocompatibility make it a promising material for nanotechnology. However, for many applications, such as nanomedicine, its stability in physiological fluids, where conditions differ from assembly buffers, is critical. This project studied the stability of three origami structures with distinct shapes and sizes in buffer solutions containing low Mg2+ concentrations. This cation, essential for neutralizing DNA’s negative charges and reducing inter-helix repulsion, is used at high concentrations during assembly but is far less abundant in physiological environments. To achieve this, the three structures were purified in varying Mg2+ concentrations and subsequently characterized to evaluate how reduced Mg2+ levels impacted their structural integrity and stability.
Direction
PELAZ GARCIA, BEATRIZ (Tutorships)
PADIN GONZALEZ, ESPERANZA (Co-tutorships)
PELAZ GARCIA, BEATRIZ (Tutorships)
PADIN GONZALEZ, ESPERANZA (Co-tutorships)
Court
GONZALEZ BELLO, CONCEPCION (Chairman)
SECO CASTRO, JOSÉ MANUEL (Secretary)
VAZQUEZ LOPEZ, MIGUEL (Member)
GONZALEZ BELLO, CONCEPCION (Chairman)
SECO CASTRO, JOSÉ MANUEL (Secretary)
VAZQUEZ LOPEZ, MIGUEL (Member)
Structure, synthesis, and transport of catechol-type siderophores in bacteria of the genus Vibrio
Authorship
M.O.M.F.
Double bachelor degree in Chemistry and Biology
M.O.M.F.
Double bachelor degree in Chemistry and Biology
Defense date
07.16.2025 15:30
07.16.2025 15:30
Summary
Iron is a fundamental element for the growth and development of the vast majority of living organisms, and bacteria are no exception. Since it is typically found in its oxidized form (Fe3+), it is difficult to absorb directly due to its low solubility under physiological conditions. To overcome this limitation, bacteria have developed a series of iron assimilation mechanisms. One of the most important is the synthesis of low-molecular-weight compounds known as siderophores, which enable them to acquire iron from the environment. This work focuses specifically on catechol-type siderophores produced by bacteria of the genus Vibrio. These siderophores have a general structure based on 2,3-dihydroxybenzoic acid (2,3-DHBA) and norspermidine, to which different amino acids and functional groups are attached depending on the specific siderophore. Moreover, their synthesis relies on chorismate, NRPS enzymes, and the Fur regulatory system. Finally, transport is carried out by TonB-dependent outer membrane transporter proteins and ABC-type systems for translocation across the cytoplasmic membrane.
Iron is a fundamental element for the growth and development of the vast majority of living organisms, and bacteria are no exception. Since it is typically found in its oxidized form (Fe3+), it is difficult to absorb directly due to its low solubility under physiological conditions. To overcome this limitation, bacteria have developed a series of iron assimilation mechanisms. One of the most important is the synthesis of low-molecular-weight compounds known as siderophores, which enable them to acquire iron from the environment. This work focuses specifically on catechol-type siderophores produced by bacteria of the genus Vibrio. These siderophores have a general structure based on 2,3-dihydroxybenzoic acid (2,3-DHBA) and norspermidine, to which different amino acids and functional groups are attached depending on the specific siderophore. Moreover, their synthesis relies on chorismate, NRPS enzymes, and the Fur regulatory system. Finally, transport is carried out by TonB-dependent outer membrane transporter proteins and ABC-type systems for translocation across the cytoplasmic membrane.
Direction
LEMOS RAMOS, MANUEL LUIS (Tutorships)
BALADO DACOSTA, MIGUEL (Co-tutorships)
LEMOS RAMOS, MANUEL LUIS (Tutorships)
BALADO DACOSTA, MIGUEL (Co-tutorships)
Court
ESTEVEZ TORANZO, MARIA ALICIA CAROLINA (Chairman)
COVELO ARTOS, GUILLERMO (Secretary)
CANDAL SUAREZ, EVA MARIA (Member)
ESTEVEZ TORANZO, MARIA ALICIA CAROLINA (Chairman)
COVELO ARTOS, GUILLERMO (Secretary)
CANDAL SUAREZ, EVA MARIA (Member)
Lanthanide complexes as anion sensors: A literature review
Authorship
M.O.M.F.
Double bachelor degree in Chemistry and Biology
M.O.M.F.
Double bachelor degree in Chemistry and Biology
Defense date
07.15.2025 09:00
07.15.2025 09:00
Summary
In recent decades, the selective and precise detection of anions in the environment has gained significant importance due to its impact on both human health and natural ecosystems. Among the strategies studied for this purpose, the emerging use of lanthanide complexes stands out, as their unique photophysical properties allow the construction of selective sensors with fast response times and optimal spatial resolution. This work is based on a bibliographic review focused on the search for lanthanide complexes as molecular sensors or probes for the specific detection of anions in the environment, analyzing the optical signaling mechanisms involved and discussing relevant examples from recent literature. The goal is to assess their potential as effective analytical tools for environmental monitoring.
In recent decades, the selective and precise detection of anions in the environment has gained significant importance due to its impact on both human health and natural ecosystems. Among the strategies studied for this purpose, the emerging use of lanthanide complexes stands out, as their unique photophysical properties allow the construction of selective sensors with fast response times and optimal spatial resolution. This work is based on a bibliographic review focused on the search for lanthanide complexes as molecular sensors or probes for the specific detection of anions in the environment, analyzing the optical signaling mechanisms involved and discussing relevant examples from recent literature. The goal is to assess their potential as effective analytical tools for environmental monitoring.
Direction
FONDO BUSTO, MARIA MATILDE (Tutorships)
FONDO BUSTO, MARIA MATILDE (Tutorships)
Court
Estévez Cabanas, Juan Carlos (Chairman)
GARCIA SUAREZ, LUIS ALBERTO (Secretary)
GONZALEZ NOYA, ANA MARIA (Member)
Estévez Cabanas, Juan Carlos (Chairman)
GARCIA SUAREZ, LUIS ALBERTO (Secretary)
GONZALEZ NOYA, ANA MARIA (Member)
Precision Antibiotics Against Tuberculosis through Allosteric Inhibition of Glutamate-5-Kinase
Authorship
L.M.A.
Bachelor of Chemistry
L.M.A.
Bachelor of Chemistry
Defense date
07.15.2025 09:00
07.15.2025 09:00
Summary
Tuberculosis remains one of the deadliest infectious diseases worldwide, largely due to the rise of strains resistant to conventional antibiotics. In this context, the search for new drugs with innovative mechanisms of action is essential. The enzyme glutamate-5-kinase (G5K) represents a promising therapeutic target in Mycobacterium tuberculosis, as it is involved in the biosynthesis of L-glutamate, a metabolite important for bacterial survival. This work focuses on the synthesis and evaluation of allosteric inhibitors targeting G5Q, an approach that modulates enzyme activity through binding at sites distinct from the active site. Based on previous results from the research group, which identified compounds 1 and 2 as effective allosteric inhibitors, this Bachelor’s Thesis aims to design and synthesize new structural analogues: compounds 3 and 4. The synthetic route developed for obtaining compounds 3 was successfully carried out, allowing the isolation of the desired products. In contrast, the proposed route for compounds 4 faced experimental challenges that prevented the formation of the target compound.
Tuberculosis remains one of the deadliest infectious diseases worldwide, largely due to the rise of strains resistant to conventional antibiotics. In this context, the search for new drugs with innovative mechanisms of action is essential. The enzyme glutamate-5-kinase (G5K) represents a promising therapeutic target in Mycobacterium tuberculosis, as it is involved in the biosynthesis of L-glutamate, a metabolite important for bacterial survival. This work focuses on the synthesis and evaluation of allosteric inhibitors targeting G5Q, an approach that modulates enzyme activity through binding at sites distinct from the active site. Based on previous results from the research group, which identified compounds 1 and 2 as effective allosteric inhibitors, this Bachelor’s Thesis aims to design and synthesize new structural analogues: compounds 3 and 4. The synthetic route developed for obtaining compounds 3 was successfully carried out, allowing the isolation of the desired products. In contrast, the proposed route for compounds 4 faced experimental challenges that prevented the formation of the target compound.
Direction
GONZALEZ BELLO, CONCEPCION (Tutorships)
GONZALEZ BELLO, CONCEPCION (Tutorships)
Court
SAA RODRIGUEZ, CARLOS EUGENIO (Chairman)
SOUSA PEDRARES, ANTONIO (Secretary)
GARCIA DEIBE, ANA MARIA (Member)
SAA RODRIGUEZ, CARLOS EUGENIO (Chairman)
SOUSA PEDRARES, ANTONIO (Secretary)
GARCIA DEIBE, ANA MARIA (Member)
Photocatalytic deoxygenative Z-selective olefination of aliphatic alcohols
Authorship
S.M.P.R.
Bachelor of Chemistry
S.M.P.R.
Bachelor of Chemistry
Defense date
07.15.2025 09:00
07.15.2025 09:00
Summary
The creation of sustainable transformations represents a major challenge for synthetic chemists in both industry and academic research. Over the last decades, numerous advances in the creation of sustainable reactions have been made in the fields of catalysis and synthetic methodology. Photocatalysis has emerged as one of the most effective techniques for developing sustainable transformations, due to the use of visible light as an energy source. This has enabled the design of effective reactions that can be carried out under mild conditions, using artificial lamps that are economical and safe, as well as direct sunlight. Alcohols represent the most common functional groups in commercially available products and considered feedstock molecules. Recently, in the introduction of metallaphotoredox catalysis has made it possible, for the first time, to use alcohols as C(sp3) starting materials in C(sp3)-C(sp2) cross-coupling reactions. Despite the great progress in the field, only a few examples of deoxygenative olefination have been documented, which give thermodynamically favoured (E)-isomers as the only products. The thesis presents a new method for the deoxygenative (Z)-selective olefination of aliphatic alcohols using visible light. This process consists of the transformation of aliphatic alcohols into unsubstituted benzoate esters, which are photocatalytically activated and coupled to an alkenyl reagent, followed by the isomerization of the final alkene product from (E) to (Z). The experimental section of the thesis is divided into two parts: 1. Synthesis of benzoate esters from cyclic and acyclic secondary aliphatic alcohols. 2. Photocatalytic deoxygenative (Z)-selective olefination of the corresponding benzoate esters
The creation of sustainable transformations represents a major challenge for synthetic chemists in both industry and academic research. Over the last decades, numerous advances in the creation of sustainable reactions have been made in the fields of catalysis and synthetic methodology. Photocatalysis has emerged as one of the most effective techniques for developing sustainable transformations, due to the use of visible light as an energy source. This has enabled the design of effective reactions that can be carried out under mild conditions, using artificial lamps that are economical and safe, as well as direct sunlight. Alcohols represent the most common functional groups in commercially available products and considered feedstock molecules. Recently, in the introduction of metallaphotoredox catalysis has made it possible, for the first time, to use alcohols as C(sp3) starting materials in C(sp3)-C(sp2) cross-coupling reactions. Despite the great progress in the field, only a few examples of deoxygenative olefination have been documented, which give thermodynamically favoured (E)-isomers as the only products. The thesis presents a new method for the deoxygenative (Z)-selective olefination of aliphatic alcohols using visible light. This process consists of the transformation of aliphatic alcohols into unsubstituted benzoate esters, which are photocatalytically activated and coupled to an alkenyl reagent, followed by the isomerization of the final alkene product from (E) to (Z). The experimental section of the thesis is divided into two parts: 1. Synthesis of benzoate esters from cyclic and acyclic secondary aliphatic alcohols. 2. Photocatalytic deoxygenative (Z)-selective olefination of the corresponding benzoate esters
Direction
SAA RODRIGUEZ, CARLOS EUGENIO (Tutorships)
NAPPI , MANUEL (Co-tutorships)
SAA RODRIGUEZ, CARLOS EUGENIO (Tutorships)
NAPPI , MANUEL (Co-tutorships)
Court
Estévez Cabanas, Juan Carlos (Chairman)
GARCIA SUAREZ, LUIS ALBERTO (Secretary)
GONZALEZ NOYA, ANA MARIA (Member)
Estévez Cabanas, Juan Carlos (Chairman)
GARCIA SUAREZ, LUIS ALBERTO (Secretary)
GONZALEZ NOYA, ANA MARIA (Member)
Experimental characterization of resistive switching and multi-state generation in SrTiO3 thin films
Authorship
N.P.S.
Bachelor of Chemistry
N.P.S.
Bachelor of Chemistry
Defense date
07.15.2025 09:00
07.15.2025 09:00
Summary
This work focuses on the experimental study of resistive switching (RS) in thin films of transition metal oxides, specifically SrTiO3 (STO), as a basis for memristive devices. These devices emerge as a promising alternative to the limitations of CMOS technology and von Neumann architecture, offering resistive switching with low power consumption and high integration density. It addresses both the fabrication and the structural and electrical characterization of three samples: two STO samples grown at different oxygen concentrations, and one sample with a Sr3Al2O6 interlayer (SAO/STO). Advanced techniques such as pulsed laser deposition (PLD), lithography, X-ray diffraction, electrical measurements of I V curves, application of electrical pulses to study the generation of resistive multistates, and statistical analysis using the Student T method were employed. The results show differentiated behaviors between the samples. Samples M1 and M2 (STO samples) showed good resistive switching and the ability to store multiple intermediate states, making them viable candidates for non-volatile memory such as RRAM. In contrast, sample M3 (SAO/STO sample) exhibited less stable behavior, with poorly reproducible switching and high dispersion, which rules it out for practical applications. In addition, the influence of the device's active area was studied, observing some variability in resistive switching, although no clear dependence was evident. This study contributes to the development of efficient memristive devices, offering new perspectives for computing and storage through the controlled use of oxygen vacancies.
This work focuses on the experimental study of resistive switching (RS) in thin films of transition metal oxides, specifically SrTiO3 (STO), as a basis for memristive devices. These devices emerge as a promising alternative to the limitations of CMOS technology and von Neumann architecture, offering resistive switching with low power consumption and high integration density. It addresses both the fabrication and the structural and electrical characterization of three samples: two STO samples grown at different oxygen concentrations, and one sample with a Sr3Al2O6 interlayer (SAO/STO). Advanced techniques such as pulsed laser deposition (PLD), lithography, X-ray diffraction, electrical measurements of I V curves, application of electrical pulses to study the generation of resistive multistates, and statistical analysis using the Student T method were employed. The results show differentiated behaviors between the samples. Samples M1 and M2 (STO samples) showed good resistive switching and the ability to store multiple intermediate states, making them viable candidates for non-volatile memory such as RRAM. In contrast, sample M3 (SAO/STO sample) exhibited less stable behavior, with poorly reproducible switching and high dispersion, which rules it out for practical applications. In addition, the influence of the device's active area was studied, observing some variability in resistive switching, although no clear dependence was evident. This study contributes to the development of efficient memristive devices, offering new perspectives for computing and storage through the controlled use of oxygen vacancies.
Direction
RAMOS AMIGO, RAFAEL ENRIQUE (Tutorships)
RIVADULLA FERNANDEZ, JOSE FRANCISCO (Co-tutorships)
RAMOS AMIGO, RAFAEL ENRIQUE (Tutorships)
RIVADULLA FERNANDEZ, JOSE FRANCISCO (Co-tutorships)
Court
FERNANDEZ RAMOS, ANTONIO (Chairman)
CASAIS LAIÑO, Mª DEL CARMEN (Secretary)
RODIL RODRIGUEZ, MARIA DEL ROSARIO (Member)
FERNANDEZ RAMOS, ANTONIO (Chairman)
CASAIS LAIÑO, Mª DEL CARMEN (Secretary)
RODIL RODRIGUEZ, MARIA DEL ROSARIO (Member)
Study of the properties of the fluorescent amino acid tyrosine
Authorship
U.P.F.
Bachelor of Chemistry
U.P.F.
Bachelor of Chemistry
Defense date
07.15.2025 09:00
07.15.2025 09:00
Summary
The work done involves the spectroscopic study of tyrosine in aqueous solution with the aim of determining the UV-Vis absorption and fluorescence spectra of this species in different protonation states, as well as its acidity constants, both in the ground and excited states, and quantifying the fluorescence quenching induced by buffer solutions. For this purpose, ultraviolet-visible absorption and fluorescence measurements were used at different wavelengths and different pH, from very basic (12) to very acidic (0.8). By UV-Vis absorption, a pKa3 of 10.24 and a pK*a3 of 5,3 in the excited state were determined, applying the Förster cycle. Thanks to the fluorescence analysis, pKa2 of 8.9 and pKa1 of 2.44 were obtained. Finally, the kinetic analysis of quenching of fluorescence by the buffer acetic acid/acetate effect results in a dynamic quenching with a rate constant of the order of 109 M-1s-1, indicating a diffusion-controlled mechanism.
The work done involves the spectroscopic study of tyrosine in aqueous solution with the aim of determining the UV-Vis absorption and fluorescence spectra of this species in different protonation states, as well as its acidity constants, both in the ground and excited states, and quantifying the fluorescence quenching induced by buffer solutions. For this purpose, ultraviolet-visible absorption and fluorescence measurements were used at different wavelengths and different pH, from very basic (12) to very acidic (0.8). By UV-Vis absorption, a pKa3 of 10.24 and a pK*a3 of 5,3 in the excited state were determined, applying the Förster cycle. Thanks to the fluorescence analysis, pKa2 of 8.9 and pKa1 of 2.44 were obtained. Finally, the kinetic analysis of quenching of fluorescence by the buffer acetic acid/acetate effect results in a dynamic quenching with a rate constant of the order of 109 M-1s-1, indicating a diffusion-controlled mechanism.
Direction
Rodríguez Prieto, María de la Flor (Tutorships)
RIOS RODRIGUEZ, MARIA DEL CARMEN (Co-tutorships)
Rodríguez Prieto, María de la Flor (Tutorships)
RIOS RODRIGUEZ, MARIA DEL CARMEN (Co-tutorships)
Court
FERNANDEZ RAMOS, ANTONIO (Chairman)
CASAIS LAIÑO, Mª DEL CARMEN (Secretary)
RODIL RODRIGUEZ, MARIA DEL ROSARIO (Member)
FERNANDEZ RAMOS, ANTONIO (Chairman)
CASAIS LAIÑO, Mª DEL CARMEN (Secretary)
RODIL RODRIGUEZ, MARIA DEL ROSARIO (Member)
Analytical methodology for the determination of amines used as stabilizers in environmental samples and polymeric materials
Authorship
P.P.M.
Bachelor of Chemistry
P.P.M.
Bachelor of Chemistry
Defense date
07.15.2025 09:00
07.15.2025 09:00
Summary
The intensive use of polymeric materials across multiple industries have led to a growing demand for more durable products that can be adapted to today's needs. To extend the useful life of these materials, specific additives are incorporated to improve their properties. Among them, sterically impeded amines (HALS), are a family of plasticizers that act as antioxidants and absorbers of UV radiation, protecting materials against thermal and photochemical degradation. However, its technical effectiveness contrasts with the environmental and health concerns associated with its use. These substances tend to accumulate in different environmental matrices due, in part, to the scant attention paid to recycling the materials that contain them. In this context, the present work focused on the development of the analytical methodology for the detection and quantification of HALS in dust samples. To do this, dust samples were collected from different indoor atmospheres and different sample preparation protocols (MSPD, UAE and PLE) were evaluated with the aim of determining which of them provided better results in terms of recovery and matrix effects. Once the analytical methodology was optimized, it was applied to 17 real samples. The results obtained showed that three of the six analytes considered in this study (Tinuvin 292, Tinuvin 770 and HS-508) were present in all the samples studied, at concentrations between 5,7 ng/g and 36568 ng/g, with Tinuvin 770 having the highest detection frequencies and concentrations.
The intensive use of polymeric materials across multiple industries have led to a growing demand for more durable products that can be adapted to today's needs. To extend the useful life of these materials, specific additives are incorporated to improve their properties. Among them, sterically impeded amines (HALS), are a family of plasticizers that act as antioxidants and absorbers of UV radiation, protecting materials against thermal and photochemical degradation. However, its technical effectiveness contrasts with the environmental and health concerns associated with its use. These substances tend to accumulate in different environmental matrices due, in part, to the scant attention paid to recycling the materials that contain them. In this context, the present work focused on the development of the analytical methodology for the detection and quantification of HALS in dust samples. To do this, dust samples were collected from different indoor atmospheres and different sample preparation protocols (MSPD, UAE and PLE) were evaluated with the aim of determining which of them provided better results in terms of recovery and matrix effects. Once the analytical methodology was optimized, it was applied to 17 real samples. The results obtained showed that three of the six analytes considered in this study (Tinuvin 292, Tinuvin 770 and HS-508) were present in all the samples studied, at concentrations between 5,7 ng/g and 36568 ng/g, with Tinuvin 770 having the highest detection frequencies and concentrations.
Direction
RODRIGUEZ PEREIRO, ISAAC (Tutorships)
CASTRO VARELA, GABRIELA (Co-tutorships)
RODRIGUEZ PEREIRO, ISAAC (Tutorships)
CASTRO VARELA, GABRIELA (Co-tutorships)
Court
VAZQUEZ RODRIGUEZ, SAULO ANGEL (Chairman)
BARCIELA ALONSO, Ma CARMEN (Secretary)
RIVADULLA FERNANDEZ, JOSE FRANCISCO (Member)
VAZQUEZ RODRIGUEZ, SAULO ANGEL (Chairman)
BARCIELA ALONSO, Ma CARMEN (Secretary)
RIVADULLA FERNANDEZ, JOSE FRANCISCO (Member)
Study of the use of laser ablation coupled with SP-ICP-MS for the analysis of microplastics.
Authorship
M.P.C.
Bachelor of Chemistry
M.P.C.
Bachelor of Chemistry
Defense date
07.15.2025 09:00
07.15.2025 09:00
Summary
Plastics and microplastics are one of the most important emergent contaminants in our society. They are present in aquatic ecosystems and are ingested by marine organisms, consequently, entering into the human food chain. These microplastics are known to be very harmful for human health and the environment, hence it is crucial to have fast methods of screening to understand their origin, impact and interaction with our surroundings. The study of the analysis of MPs using LA-SP-ICP-MS is essential to quickly provide information on the size and number of microplastics in a sample. This technique does not need a nebulizer which allows the elimination of MP size limitations. Moreover, MPs can be analysed directly on solid substrates e.g. collected in a filter, without other pretreatment. In this project, several instrumental parameters were evaluated to improve the analysis of microplastics using LA-SP-ICP-MS. For the LA system, spot size and laser energy showed a great influence on the ablation efficiency, meanwhile scan speed and repetition rate did not show impact. For the SP-ICP-MS system, dwell time and carrier gas flow rate were crucial for minimizing the background signal, important for the detection of smaller MPs. Polyethylene powder and latex polystyrene spheres of certified sizes were used in the experiments. No significant difference was observed when evaluating suspensions in water or methanol. Moreover, fiberglass filters as substrate showed an improvement in retention of MPs compared to microscope slides. Finally, the precision and the limit of detection of the method were also determined.
Plastics and microplastics are one of the most important emergent contaminants in our society. They are present in aquatic ecosystems and are ingested by marine organisms, consequently, entering into the human food chain. These microplastics are known to be very harmful for human health and the environment, hence it is crucial to have fast methods of screening to understand their origin, impact and interaction with our surroundings. The study of the analysis of MPs using LA-SP-ICP-MS is essential to quickly provide information on the size and number of microplastics in a sample. This technique does not need a nebulizer which allows the elimination of MP size limitations. Moreover, MPs can be analysed directly on solid substrates e.g. collected in a filter, without other pretreatment. In this project, several instrumental parameters were evaluated to improve the analysis of microplastics using LA-SP-ICP-MS. For the LA system, spot size and laser energy showed a great influence on the ablation efficiency, meanwhile scan speed and repetition rate did not show impact. For the SP-ICP-MS system, dwell time and carrier gas flow rate were crucial for minimizing the background signal, important for the detection of smaller MPs. Polyethylene powder and latex polystyrene spheres of certified sizes were used in the experiments. No significant difference was observed when evaluating suspensions in water or methanol. Moreover, fiberglass filters as substrate showed an improvement in retention of MPs compared to microscope slides. Finally, the precision and the limit of detection of the method were also determined.
Direction
PEÑA VAZQUEZ, ELENA MARIA (Tutorships)
BARCIELA ALONSO, Ma CARMEN (Co-tutorships)
PEÑA VAZQUEZ, ELENA MARIA (Tutorships)
BARCIELA ALONSO, Ma CARMEN (Co-tutorships)
Court
FERNANDEZ RODRIGUEZ, BERTA (Chairman)
ESTEVEZ VALCARCEL, CARLOS MANUEL (Secretary)
YEBRA BIURRUN, MARIA DEL CARMEN (Member)
FERNANDEZ RODRIGUEZ, BERTA (Chairman)
ESTEVEZ VALCARCEL, CARLOS MANUEL (Secretary)
YEBRA BIURRUN, MARIA DEL CARMEN (Member)
Stability of transition metal oxides in aqueous solution
Authorship
L.M.P.M.
Bachelor of Chemistry
L.M.P.M.
Bachelor of Chemistry
Defense date
07.15.2025 09:00
07.15.2025 09:00
Summary
In this work, the structural and electrical properties of metal oxides with chemical composition La(1-x)SrxCo(1-y)FeyO3 will be studied, where the transition metal have an oxidation state close to 4+. Will focus the study on investigating their stability in aqueous solution, as this factor is key in the electrocatalytic processes for which these systems are used. Nanometric films with a perovskite structure will be synthesized on (LaAlO3)0,3(Sr2TaAlO6)0.7 substrate, also known as LSAT, using pulsed laser deposition (PLD) technique. Characterization will be carried out using various experimental techniques such as scanning electron microscopy (SEM) for stoichiometric composition analysis, X ray diffraction (XRD) to determine the crystallographic structure and X ray reflectivity (XRR) to measure the film thickness. The electrical resistivity of the oxides will be measured using Van der Pauw method. For the study of stability in aqueous solution, once the samples have been characterized, they will be immersed for 6 hours in water at a constant temperature of 80ºC, and their evolution will be monitored using XRD. Finally, preliminary electrocatalytic activity studies Will be conducted for the oxygen production process.
In this work, the structural and electrical properties of metal oxides with chemical composition La(1-x)SrxCo(1-y)FeyO3 will be studied, where the transition metal have an oxidation state close to 4+. Will focus the study on investigating their stability in aqueous solution, as this factor is key in the electrocatalytic processes for which these systems are used. Nanometric films with a perovskite structure will be synthesized on (LaAlO3)0,3(Sr2TaAlO6)0.7 substrate, also known as LSAT, using pulsed laser deposition (PLD) technique. Characterization will be carried out using various experimental techniques such as scanning electron microscopy (SEM) for stoichiometric composition analysis, X ray diffraction (XRD) to determine the crystallographic structure and X ray reflectivity (XRR) to measure the film thickness. The electrical resistivity of the oxides will be measured using Van der Pauw method. For the study of stability in aqueous solution, once the samples have been characterized, they will be immersed for 6 hours in water at a constant temperature of 80ºC, and their evolution will be monitored using XRD. Finally, preliminary electrocatalytic activity studies Will be conducted for the oxygen production process.
Direction
RIVADULLA FERNANDEZ, JOSE FRANCISCO (Tutorships)
RIVADULLA FERNANDEZ, JOSE FRANCISCO (Tutorships)
Court
FERNANDEZ RAMOS, ANTONIO (Chairman)
CASAIS LAIÑO, Mª DEL CARMEN (Secretary)
RODIL RODRIGUEZ, MARIA DEL ROSARIO (Member)
FERNANDEZ RAMOS, ANTONIO (Chairman)
CASAIS LAIÑO, Mª DEL CARMEN (Secretary)
RODIL RODRIGUEZ, MARIA DEL ROSARIO (Member)
Peptide folding at interfaces between media of different polarity using quantum computing
Authorship
L.R.D.L.F.
Double bachelor degree in Physics and Chemistry
L.R.D.L.F.
Double bachelor degree in Physics and Chemistry
Defense date
07.17.2025 09:30
07.17.2025 09:30
Summary
In this work, we analyze the potential of quantum computing as an innovative tool for studying the three-dimensional folding of antimicrobial peptides (AMPs) at interfaces between media of different polarities, simulating the surface of a cellular membrane. For this purpose, we use the Variational Quantum Eigensolver (VQE) algorithm alongside the hybrid quantum-classical computing system QMIO at CESGA. The project is framed within the urgent health crisis caused by bacterial resistance, emphasizing the importance of understanding the functional structure of AMPs at an atomic level to develop more effective therapeutic molecules. Methodologically, we employ a coarse-grained model based on the modified Miyazawa-Jernigan potential to capture polar gradient effects and phase transitions, combined with parameterized quantum circuits and hybrid optimization techniques. Three prototype sequences (hydrophobic P1, charged P2, and amphipathic P3) are evaluated to compare how peptide orientation and distance from the interface, the polarity gradient between the two media, and the peptide residue distribution affect folding. Results obtained using ideal quantum simulators show conformations consistent with the specific physicochemical characteristics of each sequence: P1 adopts extended configurations in nonpolar media, P2 orients toward polar phases, while P3 forms internal hydrophobic cores with selective exposure of polar residues, suggesting preferential stabilization at the interface. On the other hand, using QMIO reveals the need to mitigate quantum noise to obtain realistic results. Our study demonstrates the potential of integrating quantum and classical methods to overcome current limitations in molecular dynamics, accelerating the search for stable conformations and facilitating the rational design of AMPs. Several key challenges remain, such as improving error correction and mitigation strategies, developing more efficient ansatz for VQE circuits, and optimizing the scalability of quantum hardware.
In this work, we analyze the potential of quantum computing as an innovative tool for studying the three-dimensional folding of antimicrobial peptides (AMPs) at interfaces between media of different polarities, simulating the surface of a cellular membrane. For this purpose, we use the Variational Quantum Eigensolver (VQE) algorithm alongside the hybrid quantum-classical computing system QMIO at CESGA. The project is framed within the urgent health crisis caused by bacterial resistance, emphasizing the importance of understanding the functional structure of AMPs at an atomic level to develop more effective therapeutic molecules. Methodologically, we employ a coarse-grained model based on the modified Miyazawa-Jernigan potential to capture polar gradient effects and phase transitions, combined with parameterized quantum circuits and hybrid optimization techniques. Three prototype sequences (hydrophobic P1, charged P2, and amphipathic P3) are evaluated to compare how peptide orientation and distance from the interface, the polarity gradient between the two media, and the peptide residue distribution affect folding. Results obtained using ideal quantum simulators show conformations consistent with the specific physicochemical characteristics of each sequence: P1 adopts extended configurations in nonpolar media, P2 orients toward polar phases, while P3 forms internal hydrophobic cores with selective exposure of polar residues, suggesting preferential stabilization at the interface. On the other hand, using QMIO reveals the need to mitigate quantum noise to obtain realistic results. Our study demonstrates the potential of integrating quantum and classical methods to overcome current limitations in molecular dynamics, accelerating the search for stable conformations and facilitating the rational design of AMPs. Several key challenges remain, such as improving error correction and mitigation strategies, developing more efficient ansatz for VQE circuits, and optimizing the scalability of quantum hardware.
Direction
PIÑEIRO GUILLEN, ANGEL (Tutorships)
CONDE TORRES, DANIEL (Co-tutorships)
PIÑEIRO GUILLEN, ANGEL (Tutorships)
CONDE TORRES, DANIEL (Co-tutorships)
Court
ACOSTA PLAZA, EVA MARIA (Chairman)
VIEITES DIAZ, MARIA (Secretary)
Wu , Bin (Member)
ACOSTA PLAZA, EVA MARIA (Chairman)
VIEITES DIAZ, MARIA (Secretary)
Wu , Bin (Member)
Artificial Intelligence and Molecular Simulation: Computational Tools for the Development of New Antibiotics
Authorship
L.R.D.L.F.
Double bachelor degree in Physics and Chemistry
L.R.D.L.F.
Double bachelor degree in Physics and Chemistry
Defense date
07.15.2025 09:00
07.15.2025 09:00
Summary
Antibiotic resistance has become a global health crisis, with alarming projections estimating up to 10 million annual deaths by 2050 if effective therapeutic alternatives are not developed. Among these alternatives, antimicrobial peptides (AMPs) stand out due to their ability to selectively interact with bacterial membranes, thanks to their positive charge and amphipathic nature. However, their structural study presents unique challenges, as many AMPs only adopt their functional conformation (typically Alpha-helical) upon contact with lipid environments, remaining unstructured in aqueous solution. In this study, we employed atomistic molecular dynamics to characterize the structural stability of the peptide Lasioglossin III (LL-III) in a model lipid bilayer (POPC:POPG 80:20), which simulates the anionic composition of bacterial membranes. Using 200 ns simulations and independent replicas, we compared surface-adsorbed and pre-inserted (partially membrane-embedded) configurations. The results show that membrane insertion promotes the preservation of the helical structure, while surface adsorption induces conformational disorder. Additionally, a strong dependence on the initial peptide orientation was observed in its structural evolution. These findings demonstrate that molecular dynamics can capture membrane-induced folding, overcoming limitations of methods like AlphaFold (trained on globular proteins in aqueous solution). Future work could integrate these data into machine learning models to design new antimicrobials.
Antibiotic resistance has become a global health crisis, with alarming projections estimating up to 10 million annual deaths by 2050 if effective therapeutic alternatives are not developed. Among these alternatives, antimicrobial peptides (AMPs) stand out due to their ability to selectively interact with bacterial membranes, thanks to their positive charge and amphipathic nature. However, their structural study presents unique challenges, as many AMPs only adopt their functional conformation (typically Alpha-helical) upon contact with lipid environments, remaining unstructured in aqueous solution. In this study, we employed atomistic molecular dynamics to characterize the structural stability of the peptide Lasioglossin III (LL-III) in a model lipid bilayer (POPC:POPG 80:20), which simulates the anionic composition of bacterial membranes. Using 200 ns simulations and independent replicas, we compared surface-adsorbed and pre-inserted (partially membrane-embedded) configurations. The results show that membrane insertion promotes the preservation of the helical structure, while surface adsorption induces conformational disorder. Additionally, a strong dependence on the initial peptide orientation was observed in its structural evolution. These findings demonstrate that molecular dynamics can capture membrane-induced folding, overcoming limitations of methods like AlphaFold (trained on globular proteins in aqueous solution). Future work could integrate these data into machine learning models to design new antimicrobials.
Direction
GARCIA FANDIÑO, REBECA (Tutorships)
PIÑEIRO GUILLEN, ANGEL (Co-tutorships)
GARCIA FANDIÑO, REBECA (Tutorships)
PIÑEIRO GUILLEN, ANGEL (Co-tutorships)
Court
SAA RODRIGUEZ, CARLOS EUGENIO (Chairman)
SOUSA PEDRARES, ANTONIO (Secretary)
GARCIA DEIBE, ANA MARIA (Member)
SAA RODRIGUEZ, CARLOS EUGENIO (Chairman)
SOUSA PEDRARES, ANTONIO (Secretary)
GARCIA DEIBE, ANA MARIA (Member)
Effect of osmotic stress on the maturation of somatic embryos of grapevine (Vitis vinifera L.)
Authorship
D.S.G.
Double bachelor degree in Chemistry and Biology
D.S.G.
Double bachelor degree in Chemistry and Biology
Defense date
07.16.2025 09:00
07.16.2025 09:00
Summary
Somatic embryogenesis is a very useful biotechnological tool in species such as grapevines, where genetic improvement is limited due to the need to maintain cultivar genotypes. This species is considered recalcitrant to the application of this technology, but our research group recently developed an efficient protocol for inducing somatic embryogenesis in the Galician cultivar Mencía. However, during the differentiation stage of somatic embryos, cases of abnormal development and premature germination were detected, resulting in a decreased seedling conversion rate. To optimize the maturation and differentiation process, embryos must achieve an adequate morphology and undergo the necessary physiological processes. Therefore, the objective of this study is the effect of water stress on the differentiation and maturation process of somatic embryos. To this end, embryogenic aggregates were incubated under different water stress treatments based on semi-permeable membranes or osmotic agents such as polyethylene glycol 6000 (PEG). It was observed that embryos with lower water content had fewer germinants but higher conversion rates. This suggests that reducing water availability favors proper embryo maturation, resulting in viable plants. In parallel with the study, gene expression levels of a gene essential for abscisic acid (ABA) synthesis were assayed to support the above hypothesis.
Somatic embryogenesis is a very useful biotechnological tool in species such as grapevines, where genetic improvement is limited due to the need to maintain cultivar genotypes. This species is considered recalcitrant to the application of this technology, but our research group recently developed an efficient protocol for inducing somatic embryogenesis in the Galician cultivar Mencía. However, during the differentiation stage of somatic embryos, cases of abnormal development and premature germination were detected, resulting in a decreased seedling conversion rate. To optimize the maturation and differentiation process, embryos must achieve an adequate morphology and undergo the necessary physiological processes. Therefore, the objective of this study is the effect of water stress on the differentiation and maturation process of somatic embryos. To this end, embryogenic aggregates were incubated under different water stress treatments based on semi-permeable membranes or osmotic agents such as polyethylene glycol 6000 (PEG). It was observed that embryos with lower water content had fewer germinants but higher conversion rates. This suggests that reducing water availability favors proper embryo maturation, resulting in viable plants. In parallel with the study, gene expression levels of a gene essential for abscisic acid (ABA) synthesis were assayed to support the above hypothesis.
Direction
MARTINEZ TRONCOSO, OSCAR (Tutorships)
MARTINEZ TRONCOSO, OSCAR (Tutorships)
Court
BARJA FRANCISCO, PRIMITIVO (Chairman)
FIDALGO PEREZ, MIGUEL ANGEL (Secretary)
VIÑAS DIAZ, ANA MARIA (Member)
BARJA FRANCISCO, PRIMITIVO (Chairman)
FIDALGO PEREZ, MIGUEL ANGEL (Secretary)
VIÑAS DIAZ, ANA MARIA (Member)
Cluster helicates from silver salts
Authorship
D.S.G.
Double bachelor degree in Chemistry and Biology
D.S.G.
Double bachelor degree in Chemistry and Biology
Defense date
07.15.2025 09:00
07.15.2025 09:00
Summary
The aim of this Final Degree thesis is to obtain silver(I) metallosupramolecular architectures of the cluster helicate type. For this purpose, a family of four bisthiosemicarbazone ligands that differ in the substituents of their arms has been used. The Ag(I) complexes were synthesised by traditional chemical synthesis using salts with low coordinating bulky anions (hexafluorophosphate and tetrafluoroborate) and an anion with a moderate base character (acetate). Both ligands and complexes were characterised by different techniques in solid state and in solution, including elemental analysis, IR, mass spectrometry, 1H NMR and, where possible, X-ray diffraction. Cationic tetranuclear Ag(I) complexes with hexafluorofostate and tetrafluoroborate anions have been obtained, while neutral tetranuclear cluster helicates are stabilised from acetate.
The aim of this Final Degree thesis is to obtain silver(I) metallosupramolecular architectures of the cluster helicate type. For this purpose, a family of four bisthiosemicarbazone ligands that differ in the substituents of their arms has been used. The Ag(I) complexes were synthesised by traditional chemical synthesis using salts with low coordinating bulky anions (hexafluorophosphate and tetrafluoroborate) and an anion with a moderate base character (acetate). Both ligands and complexes were characterised by different techniques in solid state and in solution, including elemental analysis, IR, mass spectrometry, 1H NMR and, where possible, X-ray diffraction. Cationic tetranuclear Ag(I) complexes with hexafluorofostate and tetrafluoroborate anions have been obtained, while neutral tetranuclear cluster helicates are stabilised from acetate.
Direction
GONZALEZ NOYA, ANA MARIA (Tutorships)
BARREIRO SISTO, UXIA (Co-tutorships)
GONZALEZ NOYA, ANA MARIA (Tutorships)
BARREIRO SISTO, UXIA (Co-tutorships)
Court
GONZALEZ BELLO, CONCEPCION (Chairman)
SECO CASTRO, JOSÉ MANUEL (Secretary)
VAZQUEZ LOPEZ, MIGUEL (Member)
GONZALEZ BELLO, CONCEPCION (Chairman)
SECO CASTRO, JOSÉ MANUEL (Secretary)
VAZQUEZ LOPEZ, MIGUEL (Member)
Evaluation of the antibacterial activity of hydrogels base don alkyl bisamides with encapsulated antibiotics
Authorship
L.S.M.
Double bachelor degree in Chemistry and Biology
L.S.M.
Double bachelor degree in Chemistry and Biology
Defense date
07.16.2025 15:30
07.16.2025 15:30
Summary
Antibiotic resistance is a current issue that effects all regions and socioeconomic levels. One of the new approaches being studied for the controlled administration of these drugs is the use os organic hydrogels, due to properties such as their biocompatibility, biodegradabilitiy, and ability to encapsulate various antibiotics. This Final Degree Project aims to study the bacterricidal capacity of a gel formed from a derivate of shikimic acid. The encapsulation of two different groups of antibiotics was carried outs: beta-lactams (ampicilin) and quinolones (nalidixic acid), and various variables were analysed to characterise the drug-release potential of the gel, as well as the bactericidal capacity of the gel itself. Controlled release of the encapsulated drug was observed through agar diffusion tests with two bacterial species under evaluation (Escherichia coli anda Staphylococcus epidermidis). another variable analysed was the potential effect of incubation time and temperatura on the release of the encapsulated antibiotic. It was concluded that gels formed by thermal shock and sonication do not exhibit intrinsic bactericidal activity, and the release capacity of the formed cogel was confirmed. An effect of incubation time and temperature on the inhibitory effect was detected, with a prior incubation at fifteen degrees Celsius for twelve hours allowing the cogel to display a greater bactericidal effect. Overall results showed a greater sensitivity of E. coli to the antibiotics.
Antibiotic resistance is a current issue that effects all regions and socioeconomic levels. One of the new approaches being studied for the controlled administration of these drugs is the use os organic hydrogels, due to properties such as their biocompatibility, biodegradabilitiy, and ability to encapsulate various antibiotics. This Final Degree Project aims to study the bacterricidal capacity of a gel formed from a derivate of shikimic acid. The encapsulation of two different groups of antibiotics was carried outs: beta-lactams (ampicilin) and quinolones (nalidixic acid), and various variables were analysed to characterise the drug-release potential of the gel, as well as the bactericidal capacity of the gel itself. Controlled release of the encapsulated drug was observed through agar diffusion tests with two bacterial species under evaluation (Escherichia coli anda Staphylococcus epidermidis). another variable analysed was the potential effect of incubation time and temperatura on the release of the encapsulated antibiotic. It was concluded that gels formed by thermal shock and sonication do not exhibit intrinsic bactericidal activity, and the release capacity of the formed cogel was confirmed. An effect of incubation time and temperature on the inhibitory effect was detected, with a prior incubation at fifteen degrees Celsius for twelve hours allowing the cogel to display a greater bactericidal effect. Overall results showed a greater sensitivity of E. coli to the antibiotics.
Direction
LEMOS RAMOS, MANUEL LUIS (Tutorships)
AFONSO LAGES, MARTA CAROLINA (Co-tutorships)
LEMOS RAMOS, MANUEL LUIS (Tutorships)
AFONSO LAGES, MARTA CAROLINA (Co-tutorships)
Court
ESTEVEZ TORANZO, MARIA ALICIA CAROLINA (Chairman)
COVELO ARTOS, GUILLERMO (Secretary)
CANDAL SUAREZ, EVA MARIA (Member)
ESTEVEZ TORANZO, MARIA ALICIA CAROLINA (Chairman)
COVELO ARTOS, GUILLERMO (Secretary)
CANDAL SUAREZ, EVA MARIA (Member)
Bolaamphiphilic alkylbisamide hydrogels derived from (-)-shikimic acid with even-length hydrocarbonated spacer: New nanostructured materials for drug delivery
Authorship
L.S.M.
Double bachelor degree in Chemistry and Biology
L.S.M.
Double bachelor degree in Chemistry and Biology
Defense date
07.15.2025 09:00
07.15.2025 09:00
Summary
The identification of gels opened up a new and promising field of research in chemistry, due to their high versatility. The wide structural diversity that they can present, together with their capacity to retain substances in their interior, as well as their flexibility, biodegradability and biocompatibility, turn these materials into candidates of great interest for the development of applications in fields as diverse as the food, cosmetic, pharmaceutical, biomedical and environmental industries. This Final Degree Project focuses on the study of low molecular weight organic gellants (LMWOGs). In particular, it is carried out the synthesis of a bolaamphiphilic molecule derived from the shikimic acid-(-)-shikimic acid with an intermediate alkyl chain of 12 carbon atoms in length. Its gellating capacity in different solvents was evaluated by calculating the minimum gelation concentration in cases where gel is stably formed. In addition, this molecule’s potential as a controlled drug release system is studied by the formation of cogels with two broad-spectrum antibiotics (ampicillin and nalidixic acid) incorporated in its three-dimensional network.
The identification of gels opened up a new and promising field of research in chemistry, due to their high versatility. The wide structural diversity that they can present, together with their capacity to retain substances in their interior, as well as their flexibility, biodegradability and biocompatibility, turn these materials into candidates of great interest for the development of applications in fields as diverse as the food, cosmetic, pharmaceutical, biomedical and environmental industries. This Final Degree Project focuses on the study of low molecular weight organic gellants (LMWOGs). In particular, it is carried out the synthesis of a bolaamphiphilic molecule derived from the shikimic acid-(-)-shikimic acid with an intermediate alkyl chain of 12 carbon atoms in length. Its gellating capacity in different solvents was evaluated by calculating the minimum gelation concentration in cases where gel is stably formed. In addition, this molecule’s potential as a controlled drug release system is studied by the formation of cogels with two broad-spectrum antibiotics (ampicillin and nalidixic acid) incorporated in its three-dimensional network.
Direction
Estévez Cabanas, Juan Carlos (Tutorships)
QUIÑOA CABANA, EMILIO (Co-tutorships)
Estévez Cabanas, Juan Carlos (Tutorships)
QUIÑOA CABANA, EMILIO (Co-tutorships)
Court
GONZALEZ BELLO, CONCEPCION (Chairman)
SECO CASTRO, JOSÉ MANUEL (Secretary)
VAZQUEZ LOPEZ, MIGUEL (Member)
GONZALEZ BELLO, CONCEPCION (Chairman)
SECO CASTRO, JOSÉ MANUEL (Secretary)
VAZQUEZ LOPEZ, MIGUEL (Member)
Development of the analytical methodology for the determination of emerging contaminants in sludge
Authorship
J.S.D.C.
Bachelor of Chemistry
J.S.D.C.
Bachelor of Chemistry
Defense date
07.15.2025 09:00
07.15.2025 09:00
Summary
The study of the presence of antibiotics in the environment has become increasingly relevant in recent years, due to the risk associated with the emergence of microbial resistance and the potential harm to non-target organisms. One of the most environmentally sensitive matrices is the sludge generated by wastewater treatment plants (WWTP), especially due to its application to agricultural soils as fertilizer. In this work, an analytical procedure has been developed, optimized and validated for the determination of a series of antibiotics, belonging to various chemical families in complex matrices. The selection of antibiotics includes those most used in Spain and those most frequently detected in Galician waters. Once optimized, the method was applied to the analysis of sludge samples collected from different locations in Galicia, in order to estimate the levels of antibiotics present. The main objective of the study is to quantify the presence of these antibiotics in sewage sludge and to assess the potential risks associated with their application as fertilizer in agricultural soils.
The study of the presence of antibiotics in the environment has become increasingly relevant in recent years, due to the risk associated with the emergence of microbial resistance and the potential harm to non-target organisms. One of the most environmentally sensitive matrices is the sludge generated by wastewater treatment plants (WWTP), especially due to its application to agricultural soils as fertilizer. In this work, an analytical procedure has been developed, optimized and validated for the determination of a series of antibiotics, belonging to various chemical families in complex matrices. The selection of antibiotics includes those most used in Spain and those most frequently detected in Galician waters. Once optimized, the method was applied to the analysis of sludge samples collected from different locations in Galicia, in order to estimate the levels of antibiotics present. The main objective of the study is to quantify the presence of these antibiotics in sewage sludge and to assess the potential risks associated with their application as fertilizer in agricultural soils.
Direction
RAMIL CRIADO, MARIA (Tutorships)
RODRIGUEZ PEREIRO, ISAAC (Co-tutorships)
RAMIL CRIADO, MARIA (Tutorships)
RODRIGUEZ PEREIRO, ISAAC (Co-tutorships)
Court
FERNANDEZ RODRIGUEZ, BERTA (Chairman)
ESTEVEZ VALCARCEL, CARLOS MANUEL (Secretary)
YEBRA BIURRUN, MARIA DEL CARMEN (Member)
FERNANDEZ RODRIGUEZ, BERTA (Chairman)
ESTEVEZ VALCARCEL, CARLOS MANUEL (Secretary)
YEBRA BIURRUN, MARIA DEL CARMEN (Member)
Lanthanide molecular magnets with macrocyclic ligands
Authorship
J.S.A.
Bachelor of Chemistry
J.S.A.
Bachelor of Chemistry
Defense date
07.15.2025 09:00
07.15.2025 09:00
Summary
This work presents the results obtained in the attempted synthesis of mononuclear unimolecular metal complexes of HoIII and DyIII with hexagonal bipyramidal (bph) geometry, through the coordination of hexaazamacrocyclic ligands in the equatorial plane and triphenylsilanolate in the axial positions. These attempts were carried out starting from metal precursor complexes containing acetate ligands. As a result, the precursors [Ho(LN6en)(OAc)2](BPh4)·H2O (1·H2O), [Dy(LN6PhenNO2)(OAc)2](OAc)·H2O (2·H2O) and [Dy(LN6enr)(OAc)2](OAc)·4H2O (3·4H2O) were successfully isolated. Among this 3 precursors, only 1·H2O enabled the effective exchange of acetate ligands for triphenylsilanolate, yielding the compound [Ho(LN6en)(OSiPh3)2](BPh4)·2CH2Cl2 (4·2CH2Cl2). Ligand exchange attempts with both 2·H2O and 3·4H2O resulted in the formation of solids whose characterization did not allow the proposal of any structural formulation. Compound 4·2CH2Cl2 was crystallographically characterized, showing the target hbp geometry. Magnetic studies were conducted on 4·2CH2Cl2, which demonstrated that it is a mononuclear single-molecule magnet induced by an external magnetic field, in which the observed spin relaxation mechanisms are the Raman process and quantum tunneling of magnetization demonstrated that it behaves as a mononuclear molecular magnet induced by an external magnetic field, in which the spin relaxation occurs via Raman and quantum tunneling mechanisms. 4·2CH2Cl2 is the first holmium complex with hbp geometry to exhibit single-molecule magnet behavior.
This work presents the results obtained in the attempted synthesis of mononuclear unimolecular metal complexes of HoIII and DyIII with hexagonal bipyramidal (bph) geometry, through the coordination of hexaazamacrocyclic ligands in the equatorial plane and triphenylsilanolate in the axial positions. These attempts were carried out starting from metal precursor complexes containing acetate ligands. As a result, the precursors [Ho(LN6en)(OAc)2](BPh4)·H2O (1·H2O), [Dy(LN6PhenNO2)(OAc)2](OAc)·H2O (2·H2O) and [Dy(LN6enr)(OAc)2](OAc)·4H2O (3·4H2O) were successfully isolated. Among this 3 precursors, only 1·H2O enabled the effective exchange of acetate ligands for triphenylsilanolate, yielding the compound [Ho(LN6en)(OSiPh3)2](BPh4)·2CH2Cl2 (4·2CH2Cl2). Ligand exchange attempts with both 2·H2O and 3·4H2O resulted in the formation of solids whose characterization did not allow the proposal of any structural formulation. Compound 4·2CH2Cl2 was crystallographically characterized, showing the target hbp geometry. Magnetic studies were conducted on 4·2CH2Cl2, which demonstrated that it is a mononuclear single-molecule magnet induced by an external magnetic field, in which the observed spin relaxation mechanisms are the Raman process and quantum tunneling of magnetization demonstrated that it behaves as a mononuclear molecular magnet induced by an external magnetic field, in which the spin relaxation occurs via Raman and quantum tunneling mechanisms. 4·2CH2Cl2 is the first holmium complex with hbp geometry to exhibit single-molecule magnet behavior.
Direction
FONDO BUSTO, MARIA MATILDE (Tutorships)
CORREDOIRA VAZQUEZ, JULIO (Co-tutorships)
FONDO BUSTO, MARIA MATILDE (Tutorships)
CORREDOIRA VAZQUEZ, JULIO (Co-tutorships)
Court
SAA RODRIGUEZ, CARLOS EUGENIO (Chairman)
SOUSA PEDRARES, ANTONIO (Secretary)
GARCIA DEIBE, ANA MARIA (Member)
SAA RODRIGUEZ, CARLOS EUGENIO (Chairman)
SOUSA PEDRARES, ANTONIO (Secretary)
GARCIA DEIBE, ANA MARIA (Member)
Development and application of a analytical screening methodology for the detection of pollutants persistent and mobile organics in indoor dust samples
Authorship
A.T.N.
Bachelor of Chemistry
A.T.N.
Bachelor of Chemistry
Defense date
02.20.2025 09:00
02.20.2025 09:00
Summary
Persistent, mobile and toxic substances (PMTs) are becoming a cause of concern in the environment due to their intrinsic properties, that make their dispersion in the aquatic environment possible. The present work consists in the optimization and validation of an analytical method for the extraction and identification of PMTs present in domestic dust through the use of ultrasound assisted extraction and detection by liquid chromatography coupled to high resolution mass spectrometry, and then applying it to real samples. To optimize the extraction process, domestic dust samples spiked with 24 model chemicals (including drugs, pesticides, plastic additives, etc.). Different compositions of the extraction solvent and pH were tested in order to obtain the maximum extraction efficiency of the compounds. The results showed that a methanol based solvent with 2% formic acid offered the best results. Once the extraction conditions were selected, the methodology of suspects screening was applied to different dust samples. To do this, a library of suspects was used, which contains approximately 1100 compounds prioritized based on toxicity (T), persistence (P) and mobility (M) criteria. A total of 39 PMTs were identified (of which 21 with level 1, 10 at level 2 and 8 at level 3), according to the identification levels proposed in the literature. Compounds such as the 1,3-di-o-tolylguanidine, the 1,3-diphenylguanidine or the desethylatrazine and gentamicin, among others, could be identified in these samples.
Persistent, mobile and toxic substances (PMTs) are becoming a cause of concern in the environment due to their intrinsic properties, that make their dispersion in the aquatic environment possible. The present work consists in the optimization and validation of an analytical method for the extraction and identification of PMTs present in domestic dust through the use of ultrasound assisted extraction and detection by liquid chromatography coupled to high resolution mass spectrometry, and then applying it to real samples. To optimize the extraction process, domestic dust samples spiked with 24 model chemicals (including drugs, pesticides, plastic additives, etc.). Different compositions of the extraction solvent and pH were tested in order to obtain the maximum extraction efficiency of the compounds. The results showed that a methanol based solvent with 2% formic acid offered the best results. Once the extraction conditions were selected, the methodology of suspects screening was applied to different dust samples. To do this, a library of suspects was used, which contains approximately 1100 compounds prioritized based on toxicity (T), persistence (P) and mobility (M) criteria. A total of 39 PMTs were identified (of which 21 with level 1, 10 at level 2 and 8 at level 3), according to the identification levels proposed in the literature. Compounds such as the 1,3-di-o-tolylguanidine, the 1,3-diphenylguanidine or the desethylatrazine and gentamicin, among others, could be identified in these samples.
Direction
QUINTANA ALVAREZ, JOSE BENITO (Tutorships)
PERIN , MAURICIO (Co-tutorships)
QUINTANA ALVAREZ, JOSE BENITO (Tutorships)
PERIN , MAURICIO (Co-tutorships)
Court
VAZQUEZ RODRIGUEZ, SAULO ANGEL (Chairman)
BARCIELA ALONSO, Ma CARMEN (Secretary)
RIVADULLA FERNANDEZ, JOSE FRANCISCO (Member)
VAZQUEZ RODRIGUEZ, SAULO ANGEL (Chairman)
BARCIELA ALONSO, Ma CARMEN (Secretary)
RIVADULLA FERNANDEZ, JOSE FRANCISCO (Member)
Fabrication and characterization of adsorbent carbons for the recovery of valuable metals
Authorship
A.T.P.
Bachelor of Chemistry
A.T.P.
Bachelor of Chemistry
Defense date
07.15.2025 09:00
07.15.2025 09:00
Summary
This work focuses on the fabrication and characterization of carbons produced from polyacrylonitrile through a carbonization process followed by chemical activation with KOH at different temperatures, also analyzing the effect of sulfur doping, in addition to their subsequent application for the removal of Cu2+, Pb2+, and Ag+ ions from aqueous solutions. The carbons are characterized using various techniques such as the determination of the point of zero charge (pHzpc), scanning electron microscopy (SEM-EDX) for morphological and surface analysis of the samples, BET analysis to determine their surface area and porosity, Fourier Transform Infrared Spectroscopy (FTIR) to identify surface functional groups, X-ray diffraction (XRD) to study the crystalline structure of the carbons, and elemental analysis to determine their elemental composition. To evaluate their capacity as metal adsorbents, batch adsorption experiments are also conducted at 25 ºC, varying the adsorbent dose between 0.5 and 1 g/L, using metal ion solutions (Cu, Pb, and Ag) with concentrations of 100 and 500 mg/L, at natural pH (around 5), with stirring at 350 rpm for 24 hours. The data obtained from these analyses allow for the extraction of conclusive results regarding the removal of heavy metals that cause water pollution, which represents a significant advancement for companies aiming to reduce their generated waste with a view toward a more sustainable future.
This work focuses on the fabrication and characterization of carbons produced from polyacrylonitrile through a carbonization process followed by chemical activation with KOH at different temperatures, also analyzing the effect of sulfur doping, in addition to their subsequent application for the removal of Cu2+, Pb2+, and Ag+ ions from aqueous solutions. The carbons are characterized using various techniques such as the determination of the point of zero charge (pHzpc), scanning electron microscopy (SEM-EDX) for morphological and surface analysis of the samples, BET analysis to determine their surface area and porosity, Fourier Transform Infrared Spectroscopy (FTIR) to identify surface functional groups, X-ray diffraction (XRD) to study the crystalline structure of the carbons, and elemental analysis to determine their elemental composition. To evaluate their capacity as metal adsorbents, batch adsorption experiments are also conducted at 25 ºC, varying the adsorbent dose between 0.5 and 1 g/L, using metal ion solutions (Cu, Pb, and Ag) with concentrations of 100 and 500 mg/L, at natural pH (around 5), with stirring at 350 rpm for 24 hours. The data obtained from these analyses allow for the extraction of conclusive results regarding the removal of heavy metals that cause water pollution, which represents a significant advancement for companies aiming to reduce their generated waste with a view toward a more sustainable future.
Direction
FREIRE LEIRA, MARIA SONIA (Tutorships)
GOMEZ DIAZ, DIEGO (Co-tutorships)
FREIRE LEIRA, MARIA SONIA (Tutorships)
GOMEZ DIAZ, DIEGO (Co-tutorships)
Court
FERNANDEZ RODRIGUEZ, BERTA (Chairman)
ESTEVEZ VALCARCEL, CARLOS MANUEL (Secretary)
YEBRA BIURRUN, MARIA DEL CARMEN (Member)
FERNANDEZ RODRIGUEZ, BERTA (Chairman)
ESTEVEZ VALCARCEL, CARLOS MANUEL (Secretary)
YEBRA BIURRUN, MARIA DEL CARMEN (Member)
Cyclometalated palladium and/or platinum compounds: Nucleophilic addition and estimation of their antineoplastic potential
Authorship
N.T.V.
Bachelor of Chemistry
N.T.V.
Bachelor of Chemistry
Defense date
07.15.2025 09:00
07.15.2025 09:00
Summary
This work has focused on the study and structural characterisation of palladium(II) cyclometallated compounds derived from Schiff bases. The ligands were synthesised by condensation of various aldehydes with primary amines in chloroform. Reaction of these ligands with palladium(II) acetate in acetic acid led to the formation of the cyclometallated complexes. Subsequently, the reactivity of these compounds was explored by forming dinuclear products with different bridging ligands or mononuclear products with tertiary phosphine ligands. The obtained compounds were characterised by NMR spectroscopy, IR spectroscopy and elemental analysis. Where it was possible to obtain single crystals, their structure was determined by X-ray diffraction.
This work has focused on the study and structural characterisation of palladium(II) cyclometallated compounds derived from Schiff bases. The ligands were synthesised by condensation of various aldehydes with primary amines in chloroform. Reaction of these ligands with palladium(II) acetate in acetic acid led to the formation of the cyclometallated complexes. Subsequently, the reactivity of these compounds was explored by forming dinuclear products with different bridging ligands or mononuclear products with tertiary phosphine ligands. The obtained compounds were characterised by NMR spectroscopy, IR spectroscopy and elemental analysis. Where it was possible to obtain single crystals, their structure was determined by X-ray diffraction.
Direction
Durán Carril, María Luz (Tutorships)
ORTIGUEIRA AMOR, JUAN MANUEL (Co-tutorships)
Durán Carril, María Luz (Tutorships)
ORTIGUEIRA AMOR, JUAN MANUEL (Co-tutorships)
Court
SAA RODRIGUEZ, CARLOS EUGENIO (Chairman)
SOUSA PEDRARES, ANTONIO (Secretary)
GARCIA DEIBE, ANA MARIA (Member)
SAA RODRIGUEZ, CARLOS EUGENIO (Chairman)
SOUSA PEDRARES, ANTONIO (Secretary)
GARCIA DEIBE, ANA MARIA (Member)
Review of styrene metathesis for its potential application in reticular chemistry
Authorship
L.U.U.
Bachelor of Chemistry
L.U.U.
Bachelor of Chemistry
Defense date
02.20.2025 09:00
02.20.2025 09:00
Summary
This literature review is based on the alkene metathesis reaction, a key reaction in my research project in our laboratory focused on the development of cross-linked materials, especially those with a crystalline and porous structure. In the first part, a summary of the most important porous materials is made, differentiating between crystalline and amorphous materials. On the other hand, the most important metathesis catalysts are also studied, among which are the Shrock, Grubbs and Hoveyda-Grubbs catalysts. Next, several articles are reviewed regarding the reactivity of styrene in the metathesis reaction, exploring its behavior under varying reaction conditions. The use of ionic liquids as solvents is highlighted for improving catalyst recyclability while achieving high yields. Nonetheless, the highest yields are obtained through catalyst encapsulation, a process also described. Moreover, a method combining alkene metathesis with photocatalysis to produce Z-olefins is discussed. To conclude, a series of patents is presented in which styrene or stilbene molecules (products of alkene homodimerization) are used as substrates in various reactions. These include the use of styrene as a ligand in MOF formation or the development of a product that leverages the photochromic properties of stilbene, among others.
This literature review is based on the alkene metathesis reaction, a key reaction in my research project in our laboratory focused on the development of cross-linked materials, especially those with a crystalline and porous structure. In the first part, a summary of the most important porous materials is made, differentiating between crystalline and amorphous materials. On the other hand, the most important metathesis catalysts are also studied, among which are the Shrock, Grubbs and Hoveyda-Grubbs catalysts. Next, several articles are reviewed regarding the reactivity of styrene in the metathesis reaction, exploring its behavior under varying reaction conditions. The use of ionic liquids as solvents is highlighted for improving catalyst recyclability while achieving high yields. Nonetheless, the highest yields are obtained through catalyst encapsulation, a process also described. Moreover, a method combining alkene metathesis with photocatalysis to produce Z-olefins is discussed. To conclude, a series of patents is presented in which styrene or stilbene molecules (products of alkene homodimerization) are used as substrates in various reactions. These include the use of styrene as a ligand in MOF formation or the development of a product that leverages the photochromic properties of stilbene, among others.
Direction
TORNEIRO ABUIN, MERCEDES (Tutorships)
TORNEIRO ABUIN, MERCEDES (Tutorships)
Court
Estévez Cabanas, Juan Carlos (Chairman)
GARCIA SUAREZ, LUIS ALBERTO (Secretary)
Sanmartin Matalobos, Jesus (Member)
Estévez Cabanas, Juan Carlos (Chairman)
GARCIA SUAREZ, LUIS ALBERTO (Secretary)
Sanmartin Matalobos, Jesus (Member)
Synthesis, characterisation and preliminary studies of a potential sensor for metallic nanomaterials
Authorship
N.V.C.
Bachelor of Chemistry
N.V.C.
Bachelor of Chemistry
Defense date
07.15.2025 09:00
07.15.2025 09:00
Summary
The increasing production of nanomaterials (NMs) has raised major concerns regarding their toxicity to both human health and environmental systems. The identification of NMs in aqueous environments is presented as a key measure to exercise effective control over their release into the environment, contributing to improve the safety associated with the use of NMs. In this project, the synthesis, characterization and study of a potential fluorescent sensor for NMs, such as cysteine-coated CdSe quantums dots (CdSe-Cys QDs), was carried out. In this case, the synthesis of a hydrogenated ligand from a previously synthesized dansylated amine and 4-fluorobenzaldehyde was carried out. Several analytical techniques were employed for reaction monitoring and product characterization, including nuclear magnetic resonance (NMR), UV-Vis spectrophotometry, spectrofluorimetry and infrared spectrophotometry. Subsequently, the ligand was immobilized on cellulose paper in order to obtain a sensor for these QDs. To carry out the characterization of this fluorescent receptor, the UV-Vis diffuse reflectance spectrophotometry (DRS) technique was used. The fluorescent receptor obtained would be used for the detection of CdSe-Cys QDs present in aqueous samples.
The increasing production of nanomaterials (NMs) has raised major concerns regarding their toxicity to both human health and environmental systems. The identification of NMs in aqueous environments is presented as a key measure to exercise effective control over their release into the environment, contributing to improve the safety associated with the use of NMs. In this project, the synthesis, characterization and study of a potential fluorescent sensor for NMs, such as cysteine-coated CdSe quantums dots (CdSe-Cys QDs), was carried out. In this case, the synthesis of a hydrogenated ligand from a previously synthesized dansylated amine and 4-fluorobenzaldehyde was carried out. Several analytical techniques were employed for reaction monitoring and product characterization, including nuclear magnetic resonance (NMR), UV-Vis spectrophotometry, spectrofluorimetry and infrared spectrophotometry. Subsequently, the ligand was immobilized on cellulose paper in order to obtain a sensor for these QDs. To carry out the characterization of this fluorescent receptor, the UV-Vis diffuse reflectance spectrophotometry (DRS) technique was used. The fluorescent receptor obtained would be used for the detection of CdSe-Cys QDs present in aqueous samples.
Direction
Sanmartin Matalobos, Jesus (Tutorships)
ABOAL SOMOZA, MANUEL (Co-tutorships)
Sanmartin Matalobos, Jesus (Tutorships)
ABOAL SOMOZA, MANUEL (Co-tutorships)
Court
Estévez Cabanas, Juan Carlos (Chairman)
GARCIA SUAREZ, LUIS ALBERTO (Secretary)
GONZALEZ NOYA, ANA MARIA (Member)
Estévez Cabanas, Juan Carlos (Chairman)
GARCIA SUAREZ, LUIS ALBERTO (Secretary)
GONZALEZ NOYA, ANA MARIA (Member)
Metalohellical architectures derived from bisazine ligands
Authorship
A.V.F.
Bachelor of Chemistry
A.V.F.
Bachelor of Chemistry
Defense date
07.15.2025 09:00
07.15.2025 09:00
Summary
This Final Degree Work falls within the field of Metallosupramolecular Chemistry, which studies those structures in which, mostly, metal ions are coordinated to donor atoms by classical Werner-type interactions (O, N or S). Thus, it is possible to generate structures formed by two or more ligands which can be coiled around two or more metal centers, as in the case of helicates, or placed around these metal centers but without crossing each other, as in the case of mesocates. In this Final Degree Work, a pentavalent bisazine H2L ligand [N3O2] and four metals: cobalt, copper, nickel and zinc are used. The formation of complexes is carried out by two types of synthesis: electrochemical synthesis and traditional chemical synthesis using chloride salts, in order to see their differences and which of them allows us to obtain bishelicate type species. The ligand and the different complexes are characterized by different techniques: mass spectrometry, elemental analysis, infrared spectroscopy, 1H NMR, 13C NMR and single-crystal X-ray diffraction. The results obtained show that only electrochemical synthesis generates M2L2-type species for cobalt, copper and nickel, whereas in the case of zinc a trinuclear complex with one ligand and two oxo groups is formed. In chemical synthesis, type species [M(H2L)Cl2]L for cobalt, copper and nickel and [M(H2L)Cl2] for zinc are generated, with L being a new azine ligand formed by hydrolysis of the species [M(H2L)Cl2].
This Final Degree Work falls within the field of Metallosupramolecular Chemistry, which studies those structures in which, mostly, metal ions are coordinated to donor atoms by classical Werner-type interactions (O, N or S). Thus, it is possible to generate structures formed by two or more ligands which can be coiled around two or more metal centers, as in the case of helicates, or placed around these metal centers but without crossing each other, as in the case of mesocates. In this Final Degree Work, a pentavalent bisazine H2L ligand [N3O2] and four metals: cobalt, copper, nickel and zinc are used. The formation of complexes is carried out by two types of synthesis: electrochemical synthesis and traditional chemical synthesis using chloride salts, in order to see their differences and which of them allows us to obtain bishelicate type species. The ligand and the different complexes are characterized by different techniques: mass spectrometry, elemental analysis, infrared spectroscopy, 1H NMR, 13C NMR and single-crystal X-ray diffraction. The results obtained show that only electrochemical synthesis generates M2L2-type species for cobalt, copper and nickel, whereas in the case of zinc a trinuclear complex with one ligand and two oxo groups is formed. In chemical synthesis, type species [M(H2L)Cl2]L for cobalt, copper and nickel and [M(H2L)Cl2] for zinc are generated, with L being a new azine ligand formed by hydrolysis of the species [M(H2L)Cl2].
Direction
PEDRIDO CASTIÑEIRAS, ROSA MARIA (Tutorships)
BARREIRO SISTO, UXIA (Co-tutorships)
PEDRIDO CASTIÑEIRAS, ROSA MARIA (Tutorships)
BARREIRO SISTO, UXIA (Co-tutorships)
Court
SAA RODRIGUEZ, CARLOS EUGENIO (Chairman)
SOUSA PEDRARES, ANTONIO (Secretary)
GARCIA DEIBE, ANA MARIA (Member)
SAA RODRIGUEZ, CARLOS EUGENIO (Chairman)
SOUSA PEDRARES, ANTONIO (Secretary)
GARCIA DEIBE, ANA MARIA (Member)
Design and synthesis of new porphyrin-nanographene arrays
Authorship
M.V.C.
Bachelor of Chemistry
M.V.C.
Bachelor of Chemistry
Defense date
07.15.2025 09:00
07.15.2025 09:00
Summary
The preparation of hybrids comprising porphyrins and nanographene-structures derived from various polycyclic aromatic hydrocarbons is attracting growing interest in the research community due to their potential to tune the optoelectronic properties of these systems. While notable advances have been made in the development of these systems, studies incorporating acene derivatives and porphyrins remain scarce. Therefore, we hereby explore the functionalization of a nanographenic pentacene system, derived from phenanthrene, with a porphyrin (5,10,15-trimesitylporphyrin) via in-solution chemistry. For this purpose, the synthetic route was divided into three main steps: i) synthesis of the porphyrin; ii) synthesis of the nanographenic system; and iii) coupling of the porphyrin-nanographene hybrid. The porphyrin was synthesized following a synthetic route previously reported in the literature. In the nanographene synthesis, different in-solution synthetic strategies based on aryne chemistry, developed by our research group, were employed. Several [4+2] cycloaddition reactions and structural modifications were applied to improve solubility and stability in solution. Finally, the preliminary results from the porphyrin-nanographene coupling indicate the successful formation of the proposed tetramer, providing a promising starting point for developing new materials with notable structures and properties in-solution.
The preparation of hybrids comprising porphyrins and nanographene-structures derived from various polycyclic aromatic hydrocarbons is attracting growing interest in the research community due to their potential to tune the optoelectronic properties of these systems. While notable advances have been made in the development of these systems, studies incorporating acene derivatives and porphyrins remain scarce. Therefore, we hereby explore the functionalization of a nanographenic pentacene system, derived from phenanthrene, with a porphyrin (5,10,15-trimesitylporphyrin) via in-solution chemistry. For this purpose, the synthetic route was divided into three main steps: i) synthesis of the porphyrin; ii) synthesis of the nanographenic system; and iii) coupling of the porphyrin-nanographene hybrid. The porphyrin was synthesized following a synthetic route previously reported in the literature. In the nanographene synthesis, different in-solution synthetic strategies based on aryne chemistry, developed by our research group, were employed. Several [4+2] cycloaddition reactions and structural modifications were applied to improve solubility and stability in solution. Finally, the preliminary results from the porphyrin-nanographene coupling indicate the successful formation of the proposed tetramer, providing a promising starting point for developing new materials with notable structures and properties in-solution.
Direction
PEÑA GIL, DIEGO (Tutorships)
RODRIGUES VILARES CABRAL MONTEIRO, ANA RITA (Co-tutorships)
PEÑA GIL, DIEGO (Tutorships)
RODRIGUES VILARES CABRAL MONTEIRO, ANA RITA (Co-tutorships)
Court
SAA RODRIGUEZ, CARLOS EUGENIO (Chairman)
SOUSA PEDRARES, ANTONIO (Secretary)
GARCIA DEIBE, ANA MARIA (Member)
SAA RODRIGUEZ, CARLOS EUGENIO (Chairman)
SOUSA PEDRARES, ANTONIO (Secretary)
GARCIA DEIBE, ANA MARIA (Member)
Variability of the physicochemical properties and degree of contamination of the soils in the urban allotments of Compostela
Authorship
A.V.L.
Bachelor of Chemistry
A.V.L.
Bachelor of Chemistry
Defense date
07.15.2025 09:00
07.15.2025 09:00
Summary
In this dissertation, the main physicochemical properties of the soils in the municipal allotments of Santiago de Compostela were analysed, along with their levels of five heavy metals. The aim of this research was to assess the current state of the plots, their degree of contamination, the variability of the edaphic properties, and the correlation between the different variables. The properties measured included acidity, electrical conductivity, texture, total C and N, assimilable P, and exchangeable ions Ca, Mg, Na, and K. Most of the plots exhibited typical and acceptable values for agriculture. In terms of heavy metals, the total concentrations of Pb, Cu, Zn, Ni, and Cr were analysed. The observed trend, in descending order, was: Pb (49-452 mg/kg), Zn (55-387 mg/kg), Cu (6-194 mg/kg), Ni (24-46 mg/kg) and Cr (4-34 mg/kg). It was found that Ni and Cr were distributed across the allotments according to the lithology of the soil, while Pb, Cu, and Zn were strongly influenced by human activity. All the plots analysed showed to varying degrees, contamination by heavy metals, with all being at least contaminated by Pb. A significant number of correlations between the measured variables were observed. The zone and texture factors were significant. Total Cu and Cr showed the greatest variability, while the C/N ratio and acidity showed the least variation. The inter-site variability was higher than that observed in Belvís de Arriba.
In this dissertation, the main physicochemical properties of the soils in the municipal allotments of Santiago de Compostela were analysed, along with their levels of five heavy metals. The aim of this research was to assess the current state of the plots, their degree of contamination, the variability of the edaphic properties, and the correlation between the different variables. The properties measured included acidity, electrical conductivity, texture, total C and N, assimilable P, and exchangeable ions Ca, Mg, Na, and K. Most of the plots exhibited typical and acceptable values for agriculture. In terms of heavy metals, the total concentrations of Pb, Cu, Zn, Ni, and Cr were analysed. The observed trend, in descending order, was: Pb (49-452 mg/kg), Zn (55-387 mg/kg), Cu (6-194 mg/kg), Ni (24-46 mg/kg) and Cr (4-34 mg/kg). It was found that Ni and Cr were distributed across the allotments according to the lithology of the soil, while Pb, Cu, and Zn were strongly influenced by human activity. All the plots analysed showed to varying degrees, contamination by heavy metals, with all being at least contaminated by Pb. A significant number of correlations between the measured variables were observed. The zone and texture factors were significant. Total Cu and Cr showed the greatest variability, while the C/N ratio and acidity showed the least variation. The inter-site variability was higher than that observed in Belvís de Arriba.
Direction
PARADELO NUÑEZ, REMIGIO (Tutorships)
PARADELO NUÑEZ, REMIGIO (Tutorships)
Court
VAZQUEZ RODRIGUEZ, SAULO ANGEL (Chairman)
BARCIELA ALONSO, Ma CARMEN (Secretary)
RIVADULLA FERNANDEZ, JOSE FRANCISCO (Member)
VAZQUEZ RODRIGUEZ, SAULO ANGEL (Chairman)
BARCIELA ALONSO, Ma CARMEN (Secretary)
RIVADULLA FERNANDEZ, JOSE FRANCISCO (Member)
Study of magnetotransport properties in thin films of SrRuO3
Authorship
A.V.S.
Bachelor of Chemistry
A.V.S.
Bachelor of Chemistry
Defense date
07.15.2025 09:00
07.15.2025 09:00
Summary
Strontium ruthenate, SrRuO3 (SRO), is one of the most widely used transition metal oxides today, both in electronic devices and in spintronics, thanks to its fascinating magnetic and electrical properties. Recently, anomalies have been observed in magnetotransport measurements of thin films of this material, detectable as a result of the Topological Hall Effect (THE). This perspective opens scientific debate about its origin, attributing this phenomenon mainly to the presence of topological textures such as skyrmions or to the superposition of two independent contributions of the Anomalous Hall Effect (AHE). In the present work, ultrathin films grown by pulsed laser deposition (PLD) on various perovskite-type substrates were studied. The influence of different variables such as the thickness of the SRO films, the epitaxial strain induced by the substrate, and the orientation of the applied magnetic field were then studied, with the purpose of investigating the presence and magnitude of THE. Additionally, a trilayer-type structure is included to analyze the surface effect and determine its influence on this phenomenon. These samples were characterized using X-ray diffraction and reflectivity techniques, as well as magnetic and electrical measurements. Finally, the dual-channel multiple AHE theory allowed for the interpretation of the irregularities detected in the hysteresis loops, supporting the modulation of the magnetotransport properties of this material through growth and measurement conditions, providing new insights into the phenomenology of SRO
Strontium ruthenate, SrRuO3 (SRO), is one of the most widely used transition metal oxides today, both in electronic devices and in spintronics, thanks to its fascinating magnetic and electrical properties. Recently, anomalies have been observed in magnetotransport measurements of thin films of this material, detectable as a result of the Topological Hall Effect (THE). This perspective opens scientific debate about its origin, attributing this phenomenon mainly to the presence of topological textures such as skyrmions or to the superposition of two independent contributions of the Anomalous Hall Effect (AHE). In the present work, ultrathin films grown by pulsed laser deposition (PLD) on various perovskite-type substrates were studied. The influence of different variables such as the thickness of the SRO films, the epitaxial strain induced by the substrate, and the orientation of the applied magnetic field were then studied, with the purpose of investigating the presence and magnitude of THE. Additionally, a trilayer-type structure is included to analyze the surface effect and determine its influence on this phenomenon. These samples were characterized using X-ray diffraction and reflectivity techniques, as well as magnetic and electrical measurements. Finally, the dual-channel multiple AHE theory allowed for the interpretation of the irregularities detected in the hysteresis loops, supporting the modulation of the magnetotransport properties of this material through growth and measurement conditions, providing new insights into the phenomenology of SRO
Direction
RAMOS AMIGO, RAFAEL ENRIQUE (Tutorships)
RAMOS AMIGO, RAFAEL ENRIQUE (Tutorships)
Court
VAZQUEZ RODRIGUEZ, SAULO ANGEL (Chairman)
BARCIELA ALONSO, Ma CARMEN (Secretary)
RIVADULLA FERNANDEZ, JOSE FRANCISCO (Member)
VAZQUEZ RODRIGUEZ, SAULO ANGEL (Chairman)
BARCIELA ALONSO, Ma CARMEN (Secretary)
RIVADULLA FERNANDEZ, JOSE FRANCISCO (Member)
Development of techniques of microextraction for analysis of contaminants in plant-based beverages.
Authorship
A.V.F.
Bachelor of Chemistry
A.V.F.
Bachelor of Chemistry
Defense date
07.15.2025 09:00
07.15.2025 09:00
Summary
Plant-based beverages have experienced a notable increase in consumption in Spain in recent years, along with a growing diversity in the products available on the market. In these foods, reactions such as lipid peroxidation and the Maillard reaction are commonly used to enhance organoleptic properties, generating toxic carbonyl compounds with established daily intake limits. This work focuses on twelve different carbonyls from the families of aldehydes, ketones, 2-alkenals, furans, and dicarbonyls. A dispersive liquid-liquid microextraction (DLLME) method was optimized for the simultaneous extraction of these compounds, followed by their determination using gas chromatography coupled to mass spectrometry (GC-MS). Derivatization was performed during extraction using O-(2,3,4,5,6-pentafluorobenzyl)hydroxylamine hydrochloride (PFBHA) as the reagent. The optimization was carried out first by assessing individual factors and then using a multivariable approach through experimental design. Once optimal conditions were established, the method was validated according to FDA guidelines and applied to five commercial samples of plant-based beverages (almond, rice, oat, coconut, and soy). Additionally, the method’s sustainability was assessed using the AGREEprep and BAGI tools. The results demonstrate that the method is sensitive, robust, suitable for real matrices, and in line with green chemistry principles, making it appropriate for broader studies focused on quality control and food safety applications.
Plant-based beverages have experienced a notable increase in consumption in Spain in recent years, along with a growing diversity in the products available on the market. In these foods, reactions such as lipid peroxidation and the Maillard reaction are commonly used to enhance organoleptic properties, generating toxic carbonyl compounds with established daily intake limits. This work focuses on twelve different carbonyls from the families of aldehydes, ketones, 2-alkenals, furans, and dicarbonyls. A dispersive liquid-liquid microextraction (DLLME) method was optimized for the simultaneous extraction of these compounds, followed by their determination using gas chromatography coupled to mass spectrometry (GC-MS). Derivatization was performed during extraction using O-(2,3,4,5,6-pentafluorobenzyl)hydroxylamine hydrochloride (PFBHA) as the reagent. The optimization was carried out first by assessing individual factors and then using a multivariable approach through experimental design. Once optimal conditions were established, the method was validated according to FDA guidelines and applied to five commercial samples of plant-based beverages (almond, rice, oat, coconut, and soy). Additionally, the method’s sustainability was assessed using the AGREEprep and BAGI tools. The results demonstrate that the method is sensitive, robust, suitable for real matrices, and in line with green chemistry principles, making it appropriate for broader studies focused on quality control and food safety applications.
Direction
Carro Díaz, Antonia María (Tutorships)
LLOMPART VIZOSO, MARIA PILAR (Co-tutorships)
Carro Díaz, Antonia María (Tutorships)
LLOMPART VIZOSO, MARIA PILAR (Co-tutorships)
Court
FERNANDEZ RODRIGUEZ, BERTA (Chairman)
ESTEVEZ VALCARCEL, CARLOS MANUEL (Secretary)
YEBRA BIURRUN, MARIA DEL CARMEN (Member)
FERNANDEZ RODRIGUEZ, BERTA (Chairman)
ESTEVEZ VALCARCEL, CARLOS MANUEL (Secretary)
YEBRA BIURRUN, MARIA DEL CARMEN (Member)
Synthesis of Chiral Allenes with Potential Application in Smart Chiral Materials
Authorship
B.V.C.
Bachelor of Chemistry
B.V.C.
Bachelor of Chemistry
Defense date
07.15.2025 09:00
07.15.2025 09:00
Summary
In this project, the monomer 2-(4-(5-(tert-butyl)-8-hydroxy-2,2,8-trimethylnona-3,4- dien-6-yn-3-yl)-1H-1,2,3-triazol-1-yl)-N-(4-ethynylphenyl)-2-methylpropanamide (M) was synthesized from commercially available products. This molecule is of great interest due to its potential application in the synthesis of new polymers classified as “smart materials,” specifically in the field of sensors which respond to external stimuli: chiral molecules, metal ions, anions, pH, temperature, etc. Such sensor polymers will include both supramolecular and covalent polymers such as phenylacetylene type. Both the final compound and the intermediates were characterized by 13C, 1H, and 19F NMR. Additionally, mass spectrometry was performed on the intermediate products synthesized in this study.
In this project, the monomer 2-(4-(5-(tert-butyl)-8-hydroxy-2,2,8-trimethylnona-3,4- dien-6-yn-3-yl)-1H-1,2,3-triazol-1-yl)-N-(4-ethynylphenyl)-2-methylpropanamide (M) was synthesized from commercially available products. This molecule is of great interest due to its potential application in the synthesis of new polymers classified as “smart materials,” specifically in the field of sensors which respond to external stimuli: chiral molecules, metal ions, anions, pH, temperature, etc. Such sensor polymers will include both supramolecular and covalent polymers such as phenylacetylene type. Both the final compound and the intermediates were characterized by 13C, 1H, and 19F NMR. Additionally, mass spectrometry was performed on the intermediate products synthesized in this study.
Direction
QUIÑOA CABANA, EMILIO (Tutorships)
CID FERNANDEZ, MARIA MAGDALENA (Co-tutorships)
QUIÑOA CABANA, EMILIO (Tutorships)
CID FERNANDEZ, MARIA MAGDALENA (Co-tutorships)
Court
Estévez Cabanas, Juan Carlos (Chairman)
GARCIA SUAREZ, LUIS ALBERTO (Secretary)
GONZALEZ NOYA, ANA MARIA (Member)
Estévez Cabanas, Juan Carlos (Chairman)
GARCIA SUAREZ, LUIS ALBERTO (Secretary)
GONZALEZ NOYA, ANA MARIA (Member)
Extraction and characterization of chitin from shrimp by-products for use as an organogelator in edible vegetable oils.
Authorship
D.Z.F.
Bachelor of Chemistry
D.Z.F.
Bachelor of Chemistry
Defense date
07.15.2025 09:00
07.15.2025 09:00
Summary
Chitin, beta(1-4) N-acetil-d-glucosamina, the second most abundant biopolymer on Earth, has three different structural types, alpha-chitin, beta-chitin and gamma-chitin. Its extraction is usually carried out using a chemical method that involves proteolysis through basic attack and high temperatures, demineralization with an acid treatment at room temperature, and a possible depigmentation step. Despite its numerous uses, chitin is very insoluble, so this process in often followed by a deacetylation step to obtain chitosan. Chitin extraction from the exoskeletons of Litopenaeus vannamei was carried out using two different methods, an enzymatic method and a chemical method. Additionally, the use of a bioreactor was tested to carry out the enzymatic method. After obtaining chitin through the different methods, a physicochemical analysis was performed on all samples. The yields showed that the use of the bioreactor did not improve the yield of the extraction process. Solid-state 13C NRM and IR confirmed that it was alpha-chitin. X-ray analysis and elemental analysis were used to assess purity, The biggest presence of impurities was found in the enzymatic chitin and inside the enzymatic method, when the bioreactor was used. DSC was used to examine chitin´s thermal behaviuour. After completing all these analyses, it was concluded that the best method is the enzymatic without the bioreactor one.
Chitin, beta(1-4) N-acetil-d-glucosamina, the second most abundant biopolymer on Earth, has three different structural types, alpha-chitin, beta-chitin and gamma-chitin. Its extraction is usually carried out using a chemical method that involves proteolysis through basic attack and high temperatures, demineralization with an acid treatment at room temperature, and a possible depigmentation step. Despite its numerous uses, chitin is very insoluble, so this process in often followed by a deacetylation step to obtain chitosan. Chitin extraction from the exoskeletons of Litopenaeus vannamei was carried out using two different methods, an enzymatic method and a chemical method. Additionally, the use of a bioreactor was tested to carry out the enzymatic method. After obtaining chitin through the different methods, a physicochemical analysis was performed on all samples. The yields showed that the use of the bioreactor did not improve the yield of the extraction process. Solid-state 13C NRM and IR confirmed that it was alpha-chitin. X-ray analysis and elemental analysis were used to assess purity, The biggest presence of impurities was found in the enzymatic chitin and inside the enzymatic method, when the bioreactor was used. DSC was used to examine chitin´s thermal behaviuour. After completing all these analyses, it was concluded that the best method is the enzymatic without the bioreactor one.
Direction
FRANCO RUIZ, DANIEL JOSE (Tutorships)
SINEIRO TORRES, JORGE (Co-tutorships)
FRANCO RUIZ, DANIEL JOSE (Tutorships)
SINEIRO TORRES, JORGE (Co-tutorships)
Court
VAZQUEZ RODRIGUEZ, SAULO ANGEL (Chairman)
BARCIELA ALONSO, Ma CARMEN (Secretary)
RIVADULLA FERNANDEZ, JOSE FRANCISCO (Member)
VAZQUEZ RODRIGUEZ, SAULO ANGEL (Chairman)
BARCIELA ALONSO, Ma CARMEN (Secretary)
RIVADULLA FERNANDEZ, JOSE FRANCISCO (Member)