http://sedici.unlp.edu.ar:80/handle/10915/75001 2026-08-10T02:21:31Z 2026-08-10T02:21:31Z González Baró, Ana Cecilia Barone, Vicente Luis Baran, Enrique José http://sedici.unlp.edu.ar:80/handle/10915/197249 2026-08-06T04:24:54Z 2020-01-01T00:00:00Z

Articulo Anales de la Asociación Química Argentina; vol. 107, no. 1 The two Bi(III) oxalates of the title were synthesized. Their infrared and Raman spectra were recorded and showed relatively similar spectral patterns. The spectra of Bi(OH)C₂O₄ are consistent with their known structural peculiarities. In the case of Bi₂(C₂O₄)₃⋅7H₂O, the spectroscopic analysis is in agreement with presence of highly distorted tetradentate oxalate groups, generating a complex three-dimensional structural arrangement similar to those found in the two related hydrates of known structures, i.e., Bi₂(C₂O₄)₃⋅6H₂O and Bi₂(C₂O₄)₃⋅8H₂O.; Se sintetizaron los dos oxalatos de Bi(III) del título y se registraron sus espectros de infrarrojo y Raman, los que resultaron ser bastante similares en su forma y ordenamiento espectral. Los espectros del Bi(OH)C₂O₄ resultaron consistentes con sus peculiaridades estructurales conocidas. En el caso del Bi₂(C₂O₄)₃⋅7H₂O el análisis espectroscópico está de acuerdo con la presencia de grupos oxalato tetradentados fuertemente distorsionados, que generan un ordenamiento estructural tridimensional muy complejo, similar a los encontrados en los dos hidratos relacionados de estructuras conocidas, esto es, Bi₂(C₂O₄)₃⋅6H₂O y Bi₂(C₂O₄)₃⋅8H₂O.

2020-01-01T00:00:00Z The two Bi(III) oxalates of the title were synthesized. Their infrared and Raman spectra were recorded and showed relatively similar spectral patterns. The spectra of Bi(OH)C₂O₄ are consistent with their known structural peculiarities. In the case of Bi₂(C₂O₄)₃⋅7H₂O, the spectroscopic analysis is in agreement with presence of highly distorted tetradentate oxalate groups, generating a complex three-dimensional structural arrangement similar to those found in the two related hydrates of known structures, i.e., Bi₂(C₂O₄)₃⋅6H₂O and Bi₂(C₂O₄)₃⋅8H₂O. Se sintetizaron los dos oxalatos de Bi(III) del título y se registraron sus espectros de infrarrojo y Raman, los que resultaron ser bastante similares en su forma y ordenamiento espectral. Los espectros del Bi(OH)C₂O₄ resultaron consistentes con sus peculiaridades estructurales conocidas. En el caso del Bi₂(C₂O₄)₃⋅7H₂O el análisis espectroscópico está de acuerdo con la presencia de grupos oxalato tetradentados fuertemente distorsionados, que generan un ordenamiento estructural tridimensional muy complejo, similar a los encontrados en los dos hidratos relacionados de estructuras conocidas, esto es, Bi₂(C₂O₄)₃⋅6H₂O y Bi₂(C₂O₄)₃⋅8H₂O. Torres, María M. Palacios, Daniel González Baró, Ana Cecilia Barone, Vicente Luis Baran, Enrique José http://sedici.unlp.edu.ar:80/handle/10915/197248 2026-08-06T04:24:55Z 2020-01-01T00:00:00Z

Articulo Anales de la Asociación Química Argentina; vol. 107, no. 1 A series of double metal oxalates of stoichiometry MgM(C₂O₄)₂ ⋅ 4H₂O (with M = Mn, Fe, Co, Ni, Zn) have been prepared and characterized. Their structural behavior was investigated by means of X-ray powder diffractometry, showing a strong structural analogy to the so-called β-modification of the related simple oxalate complexes of composition M(C₂O₄)₂⋅2H₂O. The vibrational spectroscopic behavior of these double metal oxalates was investigated by infrared and Raman spectroscopy. The structural and spectroscopic results clearly confirmed the strong structural analogies between this new series of double oxalates and those of MM'(C₂O₄)₂⋅4H₂O, α-MC₂O₄⋅2H₂O, and β-MC₂O₄⋅2H₂O stoichiometry.; Se preparó y caracterizó una serie de oxalatos dobles de estequiometría MgM(C₂O₄)₂ ⋅ 4H₂O (con M = Mn, Fe, Co, Ni, Zn). Su comportamiento estructural fue investigado por medio de difractometría de rayos X en polvos, mostrando una fuerte analogía estructural con la llamada forma-β, de los oxalatos complejos simples de composición M(C₂O₄)₂⋅2H₂O. El comportamiento espectroscópico vibracional de estos oxalatos dobles fue investigado por espectroscopía de infrarrojo y Raman. Los resultados estructurales y espectroscópicos confirmaron claramente las fuertes analogías estructurales existentes entre esta nueva serie de oxalatos dobles y los de estequiometría MM'(C₂O₄)₂⋅4H₂O, α-MC₂O₄⋅2H₂O, and β-MC₂O₄⋅2H₂O.

2020-01-01T00:00:00Z A series of double metal oxalates of stoichiometry MgM(C₂O₄)₂ ⋅ 4H₂O (with M = Mn, Fe, Co, Ni, Zn) have been prepared and characterized. Their structural behavior was investigated by means of X-ray powder diffractometry, showing a strong structural analogy to the so-called β-modification of the related simple oxalate complexes of composition M(C₂O₄)₂⋅2H₂O. The vibrational spectroscopic behavior of these double metal oxalates was investigated by infrared and Raman spectroscopy. The structural and spectroscopic results clearly confirmed the strong structural analogies between this new series of double oxalates and those of MM'(C₂O₄)₂⋅4H₂O, α-MC₂O₄⋅2H₂O, and β-MC₂O₄⋅2H₂O stoichiometry. Se preparó y caracterizó una serie de oxalatos dobles de estequiometría MgM(C₂O₄)₂ ⋅ 4H₂O (con M = Mn, Fe, Co, Ni, Zn). Su comportamiento estructural fue investigado por medio de difractometría de rayos X en polvos, mostrando una fuerte analogía estructural con la llamada forma-β, de los oxalatos complejos simples de composición M(C₂O₄)₂⋅2H₂O. El comportamiento espectroscópico vibracional de estos oxalatos dobles fue investigado por espectroscopía de infrarrojo y Raman. Los resultados estructurales y espectroscópicos confirmaron claramente las fuertes analogías estructurales existentes entre esta nueva serie de oxalatos dobles y los de estequiometría MM'(C₂O₄)₂⋅4H₂O, α-MC₂O₄⋅2H₂O, and β-MC₂O₄⋅2H₂O. Boztepe, Tugce Sólimo, Aldana Santa María de la Parra, Lucía Goldberg, Tatiana Jazmín Fígoli, Cecilia Beatriz Bosch, María Alejandra Nieves Lamas, Diego G. Huck-Iriart, Cristián Gehring, Stephan Islan, Germán Abel Callero, Mariana León, Ignacio Esteban http://sedici.unlp.edu.ar:80/handle/10915/196341 2026-06-29T20:24:44Z 2026-06-01T00:00:00Z

Articulo International Journal of Pharmaceutics; vol. 698 Breast cancer (BC) is the most frequently diagnosed malignancy in women and triple-negative breast cancer (TNBC) is its most aggressive subtype of BC, often associated with poor prognosis due to the limited current therapies. Effective delivery systems for metal-based drugs could improve antitumor efficacy and selectivity. In this study, the copper-complex [Cu(N−N−Fur)(NO3)(H2O)] (CuL1), which has demonstrated anticancer activity, was encapsulated into Eudragit®-based nanoparticles to enhance its effects against TNBC cell lines (MDA-MB- 231, 4T1, and Hs 578T). Two nanosystems were prepared by nanoprecipitation followed by ultrasonication, using Eudragit® E100/S100 (ES-CuL1) or Eudragit® E100/NE100D (ENE-CuL1). The physicochemical and morphologic properties were characterized by dynamic light scattering (DLS), transmission electron microscopy (TEM), fourier transformed infrared spectroscopy (FTIR), and small-angle X-ray scattering/wide-angle X-ray scattering (SAXS/WAXS). Both formulations showed encapsulation efficiencies of CuL1 above 90 % and in vitro controlled drug release over 72 h. Cytotoxicity and apoptosis were evaluated in 2D monolayers and 3D spheroids of TNBC. Notably, ES-CuL1 enhances the cytotoxic activity of CuL1, showing increased cytotoxicity across all 2D cell lines. Consistently, the encapsulated complex significantly reduced clonogenic survival from 0.5 µM onward and induced a higher proportion of late apoptotic cells in all tested lines. In 3D models, ES-CuL1 produced similar effects to the free drug in 4T1 spheroids but elicited a stronger cytotoxic response in Hs 578T spheroids, sug­ gesting improved penetration and retention in tumor-like structures. The superior performance of ES-CuL1 supports its potential as effective nanocarrier for BC therapy and highlights the predictive value of 3D spher­ oids for nanodrug evaluation.

2026-06-01T00:00:00Z Breast cancer (BC) is the most frequently diagnosed malignancy in women and triple-negative breast cancer (TNBC) is its most aggressive subtype of BC, often associated with poor prognosis due to the limited current therapies. Effective delivery systems for metal-based drugs could improve antitumor efficacy and selectivity. In this study, the copper-complex [Cu(N−N−Fur)(NO3)(H2O)] (CuL1), which has demonstrated anticancer activity, was encapsulated into Eudragit®-based nanoparticles to enhance its effects against TNBC cell lines (MDA-MB- 231, 4T1, and Hs 578T). Two nanosystems were prepared by nanoprecipitation followed by ultrasonication, using Eudragit® E100/S100 (ES-CuL1) or Eudragit® E100/NE100D (ENE-CuL1). The physicochemical and morphologic properties were characterized by dynamic light scattering (DLS), transmission electron microscopy (TEM), fourier transformed infrared spectroscopy (FTIR), and small-angle X-ray scattering/wide-angle X-ray scattering (SAXS/WAXS). Both formulations showed encapsulation efficiencies of CuL1 above 90 % and in vitro controlled drug release over 72 h. Cytotoxicity and apoptosis were evaluated in 2D monolayers and 3D spheroids of TNBC. Notably, ES-CuL1 enhances the cytotoxic activity of CuL1, showing increased cytotoxicity across all 2D cell lines. Consistently, the encapsulated complex significantly reduced clonogenic survival from 0.5 µM onward and induced a higher proportion of late apoptotic cells in all tested lines. In 3D models, ES-CuL1 produced similar effects to the free drug in 4T1 spheroids but elicited a stronger cytotoxic response in Hs 578T spheroids, sug­ gesting improved penetration and retention in tumor-like structures. The superior performance of ES-CuL1 supports its potential as effective nanocarrier for BC therapy and highlights the predictive value of 3D spher­ oids for nanodrug evaluation. Salvador Vallejo, Lorena Estefanía Jios, Jorge Luis Ulic, Sonia Elizabeth Echeverría, Gustavo Alberto Piro, Oscar Enrique Pis Diez, Reinaldo Vázquez, Camila Merlo, C. http://sedici.unlp.edu.ar:80/handle/10915/194202 2026-05-11T20:21:58Z 2024-08-12T00:00:00Z

Articulo New Journal of Chemistry; no. 48 Two new 1,3-dicarbonyl compounds bearing an o-hydroxyphenyl moiety (for short, I and II) were synthesized and subjected to structural, experimental and theoretical studies. Vibrational spectroscopy (IR and Raman) and X-ray diffraction were used for solid phase studies, while NMR and electron spectroscopy allowed analysis in solution. The crystal structures of I and II, determined by X-ray diffraction methods, are closely related to each other (rms deviation of homologous atoms from their best fit is 0.147 Å). The observed planarity of b-hydroxyphenylcarbonyl enols fragment in the compounds is enforced by both extended p-bonding and intramolecular OH...O bonds. Molecules in I are arranged in the lattice as center-symmetric dimers held by relatively weak intermolecular OH...O bonds. Hirshfeld surface (HS) analysis, atoms in molecules (QTAIM), and natural bonding orbitals (NBO) approaches were employed to study theoretically selected dimers constructed from X-ray data. The results were combined with experimental ones to obtain deep insight into the strength and type of intermolecular interactions. A chalcogen bond interaction was detected in I. Although the O...O interaction is unusual, it participates in the attractive forces that stabilize the crystal lattice. The title compounds are present in the solid state only as the keto–enol tautomer, while in solution the diketo tautomer is also detected at concentrations of 5%. In vitro studies showed that I have better antimicrobial properties than II, mainly against the S. aureus strain.

2024-08-12T00:00:00Z Two new 1,3-dicarbonyl compounds bearing an o-hydroxyphenyl moiety (for short, I and II) were synthesized and subjected to structural, experimental and theoretical studies. Vibrational spectroscopy (IR and Raman) and X-ray diffraction were used for solid phase studies, while NMR and electron spectroscopy allowed analysis in solution. The crystal structures of I and II, determined by X-ray diffraction methods, are closely related to each other (rms deviation of homologous atoms from their best fit is 0.147 Å). The observed planarity of b-hydroxyphenylcarbonyl enols fragment in the compounds is enforced by both extended p-bonding and intramolecular OH...O bonds. Molecules in I are arranged in the lattice as center-symmetric dimers held by relatively weak intermolecular OH...O bonds. Hirshfeld surface (HS) analysis, atoms in molecules (QTAIM), and natural bonding orbitals (NBO) approaches were employed to study theoretically selected dimers constructed from X-ray data. The results were combined with experimental ones to obtain deep insight into the strength and type of intermolecular interactions. A chalcogen bond interaction was detected in I. Although the O...O interaction is unusual, it participates in the attractive forces that stabilize the crystal lattice. The title compounds are present in the solid state only as the keto–enol tautomer, while in solution the diketo tautomer is also detected at concentrations of 5%. In vitro studies showed that I have better antimicrobial properties than II, mainly against the S. aureus strain. Díaz Compañy, Andrés Román, Gabriel Noseda Grau, Emilia Spaltro, Agustín Pila, Matías Nicolás Colasurdo, Diego Damián Simonetti, Sandra Ruiz, Danila Luján http://sedici.unlp.edu.ar:80/handle/10915/194194 2026-05-08T20:20:59Z 2024-01-01T00:00:00Z

Articulo Theoretical-experimental study of the effect of pH and ionic strength for the adsorption of paracetamol in silica XL Congreso Argentino de Mecánica Computacional (Buenos Aires, 5 al 8 de noviembre de 2024); Mecánica Computacional; vol. 42, no. 22 En este trabajo estudiamos la adsorción de la droga paracetamol en medios ácido, neutro y básico, en un adsorbente comercial de sílica gel. Se obtienen las isotermas de equilibrio para el paracetamol y se discuten los resultados en relación con las propiedades fisicoquímicas del adsorbente y con las propiedades de la solución, como el pH y la fuerza iónica. En general, el modelo Langmuir proporciona el mejor ajuste para los datos de adsorción. La eficiencia de eliminación fue considerable para el gel de sílica. La cinética de adsorción sigue un modelo de pseudo segundo orden con un coeficiente de correlación (R2) de 0.99. Los cálculos basados en la Teoría del Funcional de la Densidad (DFT) proporcionan detalles atomísticos que complementan los estudios realizados.; In this work we study the adsorption of the drug paracetamol in acidic, neutral and basic media, in a commercial silica gel adsorbent. Equilibrium isotherms for paracetamol are obtained and the results are discussed in relation to the physicochemical properties of the adsorbent and to the properties of the solution, such as pH and ionic strength. In general, the Langmuir model provides the best fit to the adsorption data. The removal efficiency was considerable for silica gel. The adsorption kinetics follow a pseudo-second-order model with a correlation coefficient (R2) of 0.99. Calculations based on Density Functional Theory (DFT) provide atomistic details that complement the studies.

2024-01-01T00:00:00Z En este trabajo estudiamos la adsorción de la droga paracetamol en medios ácido, neutro y básico, en un adsorbente comercial de sílica gel. Se obtienen las isotermas de equilibrio para el paracetamol y se discuten los resultados en relación con las propiedades fisicoquímicas del adsorbente y con las propiedades de la solución, como el pH y la fuerza iónica. En general, el modelo Langmuir proporciona el mejor ajuste para los datos de adsorción. La eficiencia de eliminación fue considerable para el gel de sílica. La cinética de adsorción sigue un modelo de pseudo segundo orden con un coeficiente de correlación (R2) de 0.99. Los cálculos basados en la Teoría del Funcional de la Densidad (DFT) proporcionan detalles atomísticos que complementan los estudios realizados. In this work we study the adsorption of the drug paracetamol in acidic, neutral and basic media, in a commercial silica gel adsorbent. Equilibrium isotherms for paracetamol are obtained and the results are discussed in relation to the physicochemical properties of the adsorbent and to the properties of the solution, such as pH and ionic strength. In general, the Langmuir model provides the best fit to the adsorption data. The removal efficiency was considerable for silica gel. The adsorption kinetics follow a pseudo-second-order model with a correlation coefficient (R2) of 0.99. Calculations based on Density Functional Theory (DFT) provide atomistic details that complement the studies. Toledo, Axel David Erben, Mauricio Federico Geronés, Mariana Díaz, Francisco Javier http://sedici.unlp.edu.ar:80/handle/10915/193367 2026-04-22T04:37:36Z 2025-01-01T00:00:00Z

Capitulo de libro http://sedici.unlp.edu.ar/handle/10915/189200; Gas y Petróleo. Innovación, eficiencia y sostenibilidad desde la UNLP Díaz, Francisco Javier La precipitación y deposición de asfaltenos -la fracción más pesada del crudo- constituye un desafío central para la industria petrolera, afectando las diversas etapas de producción, transporte y procesamiento. A pesar de los numerosos esfuerzos y recursos invertidos en comprender, predecir y mitigar la deposición de asfaltenos, este problema sigue sin resolverse por completo. Los costos derivados de este fenómeno son considerablemente altos y muchas de las soluciones comerciales se basan en metodologías de ensayo y error. Para enfrentar eficazmente los problemas derivados de la precipitación de asfaltenos, es esencial un compromiso activo en esta área de estudio. En este capítulo se expone el enfoque de nuestra línea de trabajo, que busca profundizar en la comprensión de los mecanismos moleculares responsables de la estabilidad de los asfaltenos y su control, basada en la integración de metodologías de caracterización estructural avanzada, estudios de agregación en solución y evaluación de inhibidores.; The precipitation and deposition of asphaltenes —the heaviest fraction of crude oil— pose a major challenge for the petroleum industry, impacting various stages of production, transportation, and processing. Despite the considerable efforts and resources dedicated to understanding, predicting, and mitigating asphaltene deposition, this issue remains unresolved. The costs associated with this phenomenon are significantly high, and many commercial solutions rely on trial-and-error approaches. Effectively addressing the problems caused by asphaltene precipitation requires active engagement in this area of research. This chapter presents the approach of our research line, aimed at deepening the understanding of the molecular mechanisms responsible for asphaltene stability and its control, based on the integration of advanced structural characterization methodologies, aggregation studies in solution, and inhibitor evaluation. Universidad Nacional de La Plata (UNLP)

2025-01-01T00:00:00Z La precipitación y deposición de asfaltenos -la fracción más pesada del crudo- constituye un desafío central para la industria petrolera, afectando las diversas etapas de producción, transporte y procesamiento. A pesar de los numerosos esfuerzos y recursos invertidos en comprender, predecir y mitigar la deposición de asfaltenos, este problema sigue sin resolverse por completo. Los costos derivados de este fenómeno son considerablemente altos y muchas de las soluciones comerciales se basan en metodologías de ensayo y error. Para enfrentar eficazmente los problemas derivados de la precipitación de asfaltenos, es esencial un compromiso activo en esta área de estudio. En este capítulo se expone el enfoque de nuestra línea de trabajo, que busca profundizar en la comprensión de los mecanismos moleculares responsables de la estabilidad de los asfaltenos y su control, basada en la integración de metodologías de caracterización estructural avanzada, estudios de agregación en solución y evaluación de inhibidores. The precipitation and deposition of asphaltenes —the heaviest fraction of crude oil— pose a major challenge for the petroleum industry, impacting various stages of production, transportation, and processing. Despite the considerable efforts and resources dedicated to understanding, predicting, and mitigating asphaltene deposition, this issue remains unresolved. The costs associated with this phenomenon are significantly high, and many commercial solutions rely on trial-and-error approaches. Effectively addressing the problems caused by asphaltene precipitation requires active engagement in this area of research. This chapter presents the approach of our research line, aimed at deepening the understanding of the molecular mechanisms responsible for asphaltene stability and its control, based on the integration of advanced structural characterization methodologies, aggregation studies in solution, and inhibitor evaluation. Seng, S Tamone, Luciana Mariel Bava, Yanina Belén Juncal, Luciana Celeste Tobón Correa, Yeny Alexandra Sobanska, S. Picone, Andrea Lorena Romano, Rosana Mariel http://sedici.unlp.edu.ar:80/handle/10915/190191 2026-02-10T04:35:37Z 2017-01-01T00:00:00Z

Objeto de conferencia 27th Goldschmidt Conference of the European Association of Geochemistry (EAG) and the Geochemical Society (GS) (Paris, France, 2017) In this presentation, we will show the study carried out on a long carbon-chain S-rich compound i.e. S-allyl thiopropionate (S-ATP, CH2CHCH2SC(O)CH2CH3), isolated in argon matrix, when exposed to UV-Vis light and molecular oxygen.

2017-01-01T00:00:00Z In this presentation, we will show the study carried out on a long carbon-chain S-rich compound i.e. S-allyl thiopropionate (S-ATP, CH2CHCH2SC(O)CH2CH3), isolated in argon matrix, when exposed to UV-Vis light and molecular oxygen. Jadán, Evelin Guarimata, Juan Diego Santamaría Aguirre, Javier http://sedici.unlp.edu.ar:80/handle/10915/189657 2026-01-27T20:36:48Z 2025-11-13T00:00:00Z

Articulo The 29th International Electronic Conference on Synthetic Organic Chemistry (ECSOC); Chemistry Proceedings; vol. 18, no. 1 Antimicrobial resistance represents a mounting global health concern, primarily attributable to the widespread and indiscriminate use of antibiotics. This has led to the emergence of resistant strains and a gradual decline in the clinical efficacy of existing therapeutic agents. In this context, the design of new antimicrobials remains a significant challenge. This study evaluated, using in silico tools, the binding affinity of eight novel fluoroquinolone derivatives against the DNA gyrase of six bacterial species, using moxifloxacin as the reference compound. Target protein sequences were retrieved from the Protein Data Bank and GenBank and subsequently modeled using SwissModel, I-TASSER, and Phyre2. The generated structures were assessed with MolProbity, and those with the best scores were selected for molecular docking. Proteins were prepared using Chimera 1.18 and AutoDockTools 1.5.7. The active site was identified with Discovery Studio 2024. Ligands were built in ZINC, prepared using Open Babel v3.1.1.60, and docked with AutoDock Vina v1.2.3.57. Docking validation was performed with DockRMSD. Considering these results, four new molecules (A1, B1, C1, and D2) were designed to improve their pharmacokinetic properties by modifying the TPSA value of the original structures. However, the new docking assays revealed that these optimized compounds did not exhibit a significant increase in affinity toward the target enzyme. The findings suggest that compound C retains a favorable profile as a potential antimicrobial agent against resistant strains.

2025-11-13T00:00:00Z Antimicrobial resistance represents a mounting global health concern, primarily attributable to the widespread and indiscriminate use of antibiotics. This has led to the emergence of resistant strains and a gradual decline in the clinical efficacy of existing therapeutic agents. In this context, the design of new antimicrobials remains a significant challenge. This study evaluated, using in silico tools, the binding affinity of eight novel fluoroquinolone derivatives against the DNA gyrase of six bacterial species, using moxifloxacin as the reference compound. Target protein sequences were retrieved from the Protein Data Bank and GenBank and subsequently modeled using SwissModel, I-TASSER, and Phyre2. The generated structures were assessed with MolProbity, and those with the best scores were selected for molecular docking. Proteins were prepared using Chimera 1.18 and AutoDockTools 1.5.7. The active site was identified with Discovery Studio 2024. Ligands were built in ZINC, prepared using Open Babel v3.1.1.60, and docked with AutoDock Vina v1.2.3.57. Docking validation was performed with DockRMSD. Considering these results, four new molecules (A1, B1, C1, and D2) were designed to improve their pharmacokinetic properties by modifying the TPSA value of the original structures. However, the new docking assays revealed that these optimized compounds did not exhibit a significant increase in affinity toward the target enzyme. The findings suggest that compound C retains a favorable profile as a potential antimicrobial agent against resistant strains. Quispe Castillo, Patricia Araceli Lietha, Daniel León, Ignacio Esteban Lavecchia, Martín José http://sedici.unlp.edu.ar:80/handle/10915/189289 2025-12-23T04:25:04Z 2025-12-01T00:00:00Z

Articulo Kinases and Phosphatases; vol. 3, no. 4 Focal Adhesion Kinase (FAK) is a key regulator of tumor cell migration and survival, and its persistent overexpression in aggressive cancers has motivated ongoing efforts to identify novel small-molecule inhibitors. Despite this interest, progress in discovering new potent scaffolds has been limited. In this work, we applied a multistep computational workflow followed by experimental testing to refine hit selection and reduce the false positives typically associated with docking. DrugBank and several commercial libraries were screened using Exponential Consensus Ranking (ECR) docking, and molecular dynamics simulations were used to assess pose stability and interaction persistence. A subset of predicted binders was then tested in MG-63 (bone cancer) and MDA-MB-231 (breast cancer) cells using cell viability and wound-healing assays, followed by direct autophosphorylation assays with recombinant FAK. Several repurposed compounds, including clofazimine and tafamidis, produced clear dose-dependent effects on cell migration, although their inhibitory activity in biochemical assays remained weak (IC50 values above 100 μM), far from the potency of the reference inhibitor TAE226. Retrospective analysis of the computational workflow showed that standard MM-GBSA calculations did not correlate with these experimental outcomes. However, incorporating explicit water molecules through the NWAT-MMGBSA approach improved agreement with the biochemical data and helped to rationalize the limited affinity observed experimentally. Taken together, the results underline the relevance of explicit solvation in modeling the FAK active site and suggest that refined solvent-aware protocols may provide more reliable guidance for future screening efforts.

2025-12-01T00:00:00Z Focal Adhesion Kinase (FAK) is a key regulator of tumor cell migration and survival, and its persistent overexpression in aggressive cancers has motivated ongoing efforts to identify novel small-molecule inhibitors. Despite this interest, progress in discovering new potent scaffolds has been limited. In this work, we applied a multistep computational workflow followed by experimental testing to refine hit selection and reduce the false positives typically associated with docking. DrugBank and several commercial libraries were screened using Exponential Consensus Ranking (ECR) docking, and molecular dynamics simulations were used to assess pose stability and interaction persistence. A subset of predicted binders was then tested in MG-63 (bone cancer) and MDA-MB-231 (breast cancer) cells using cell viability and wound-healing assays, followed by direct autophosphorylation assays with recombinant FAK. Several repurposed compounds, including clofazimine and tafamidis, produced clear dose-dependent effects on cell migration, although their inhibitory activity in biochemical assays remained weak (IC50 values above 100 μM), far from the potency of the reference inhibitor TAE226. Retrospective analysis of the computational workflow showed that standard MM-GBSA calculations did not correlate with these experimental outcomes. However, incorporating explicit water molecules through the NWAT-MMGBSA approach improved agreement with the biochemical data and helped to rationalize the limited affinity observed experimentally. Taken together, the results underline the relevance of explicit solvation in modeling the FAK active site and suggest that refined solvent-aware protocols may provide more reliable guidance for future screening efforts. Cartagena, Génesis Jadán, Evelin Guarimata, Juan Diego http://sedici.unlp.edu.ar:80/handle/10915/189013 2025-12-18T04:24:40Z 2025-11-11T00:00:00Z

Articulo 29th International Electronic Conference on Synthetic Organic Chemistry (ESOC) (On line, 14-28 November 2025); Chemistry Proceedings; vol. 18, no. 1 The Aurora kinase A (Aurora-A), overexpressed in cancer cells, represents a promising anti-cancer therapeutic target due to its role in mitotic progression and chromosome instability. Aurora-A contains a recently described drug pocket within its Targeting Protein for Xklp2 (TPX2) interaction site, offering a promising target for small-molecule disruption and selective inhibition. In this study, 1281 natural products from Argentina’s database (NaturAr), encompassing chemically diverse and structurally rich metabolites, were evaluated using a machine learning model based on molecular fingerprints and variational autoencoders (VAEs) to predict inhibitory activity with high-throughput efficiency. From this initial screening, 624 compounds were classified as active type against Aurora-A, and subsequently subjected to molecular docking using FRED software (v4.3.0.3) against the Aurora-A crystal structure (PDB: 5OSD), focusing on the TPX2-binding interface. Among them, 117 compounds with various scaffolds showed better binding scores than the cocrystallized ligand, highlighting their potential to interact with the druggable target site through stable and specific molecular contacts. This workflow effectively prioritized compounds of natural origin from Argentina for the discovery of new Aurora-A kinase inhibitors, demonstrating the value of integrating AI-driven screening with structurebased modeling. These findings highlight the identification of novel scaffolds with high binding potential, offering promising starting points for the development of selective Aurora-A inhibitors.

2025-11-11T00:00:00Z The Aurora kinase A (Aurora-A), overexpressed in cancer cells, represents a promising anti-cancer therapeutic target due to its role in mitotic progression and chromosome instability. Aurora-A contains a recently described drug pocket within its Targeting Protein for Xklp2 (TPX2) interaction site, offering a promising target for small-molecule disruption and selective inhibition. In this study, 1281 natural products from Argentina’s database (NaturAr), encompassing chemically diverse and structurally rich metabolites, were evaluated using a machine learning model based on molecular fingerprints and variational autoencoders (VAEs) to predict inhibitory activity with high-throughput efficiency. From this initial screening, 624 compounds were classified as active type against Aurora-A, and subsequently subjected to molecular docking using FRED software (v4.3.0.3) against the Aurora-A crystal structure (PDB: 5OSD), focusing on the TPX2-binding interface. Among them, 117 compounds with various scaffolds showed better binding scores than the cocrystallized ligand, highlighting their potential to interact with the druggable target site through stable and specific molecular contacts. This workflow effectively prioritized compounds of natural origin from Argentina for the discovery of new Aurora-A kinase inhibitors, demonstrating the value of integrating AI-driven screening with structurebased modeling. These findings highlight the identification of novel scaffolds with high binding potential, offering promising starting points for the development of selective Aurora-A inhibitors. Guarimata, Juan Diego Lavecchia, Martín José http://sedici.unlp.edu.ar:80/handle/10915/185275 2025-10-01T04:26:45Z 2024-11-14T00:00:00Z

Articulo 28th International Electronic Conference on Synthetic Organic Chemistry (On line, 15-30 November 2024); Chemistry Proceedings; vol. 16, no. 11 The main priority in leishmaniasis-endemic countries is to find safer and more accessible treatments for this neglected disease. In this study, we focus on a drug repositioning strategy using molecular docking. New molecular entities (NMEs) approved by the FDA from 2019 to the present were analyzed. The therapeutic target was the sterol 14-alpha demethylase from Leishmania infantum. Of the 125 NMEs tested, 16 demonstrated greater affinity in virtual screening than the co-crystallized inhibitor (fluconazole). This approach offers a promising method for identifying new uses for existing drugs and provides a rapid way to discover safer treatments for leishmaniasis.

2024-11-14T00:00:00Z The main priority in leishmaniasis-endemic countries is to find safer and more accessible treatments for this neglected disease. In this study, we focus on a drug repositioning strategy using molecular docking. New molecular entities (NMEs) approved by the FDA from 2019 to the present were analyzed. The therapeutic target was the sterol 14-alpha demethylase from Leishmania infantum. Of the 125 NMEs tested, 16 demonstrated greater affinity in virtual screening than the co-crystallized inhibitor (fluconazole). This approach offers a promising method for identifying new uses for existing drugs and provides a rapid way to discover safer treatments for leishmaniasis. Guarimata, Juan Diego Alcívar, Christian Lavecchia, Martín José Poveda, Ana http://sedici.unlp.edu.ar:80/handle/10915/185271 2025-10-01T04:26:46Z 2023-11-15T00:00:00Z

Articulo 27th International Electronic Conference on Synthetic Organic Chemistry (ECSOC-27) (Spain, 15-30 November 2023); Chemistry Proceedings; vol. 14, no. 82 Topoisomerases play a pivotal role in regulating the topological structure of DNA during fundamental processes such as transcription, DNA repair, or DNA replication; because of this, topoisomerases are biological targets in pathogenic microorganisms or malignant cells. In this study, we aimed to identify potential inhibitory compounds against topoisomerases type II of Leishmania mexicana via homology model and molecular docking. A comprehensive screening of 400 compounds provided by Medicines for Malaria Venture (MMV) in the Pandemic Response Box. Here, we identify the 20 best compounds against each topoisomerase type II of L. mexicana to identify new alternatives to treat a neglected tropical disease such as leishmaniasis.

2023-11-15T00:00:00Z Topoisomerases play a pivotal role in regulating the topological structure of DNA during fundamental processes such as transcription, DNA repair, or DNA replication; because of this, topoisomerases are biological targets in pathogenic microorganisms or malignant cells. In this study, we aimed to identify potential inhibitory compounds against topoisomerases type II of Leishmania mexicana via homology model and molecular docking. A comprehensive screening of 400 compounds provided by Medicines for Malaria Venture (MMV) in the Pandemic Response Box. Here, we identify the 20 best compounds against each topoisomerase type II of L. mexicana to identify new alternatives to treat a neglected tropical disease such as leishmaniasis. Weil, Matthias Baran, Enrique José http://sedici.unlp.edu.ar:80/handle/10915/181535 2025-07-09T04:14:56Z 2025-02-01T00:00:00Z

Articulo Crystals; vol. 15, no. 2 As part of crystal growth experiments on transition metal oxidotellurates using chemical vapor transport reactions or hydrothermal conditions, single crystals of NiˡˡTeⱽˡO₄ andⱽˡ₂O₅ were obtained for the first time in the form of new modifications, as revealed by crystal structure determinations from X-ray data. In the course of these investigations, the crystal structure model of the only phase of NiˡˡTeⱽˡO₄ reported so far (from now on named α-) was corrected. Both α-(space group P21/c, Z = 2) and the new β-polymorph of NiˡˡTeⱽˡO₄ (space group I41/a, Z = 8) can be considered derivatives (hettotypes) of the rutile structure (aristotype), as shown by detailed symmetry relationships. For CuTe₂O₅ also, only one crystalline phase has been described so far (from now on named α-) that corresponds to the mineral rajite (space group P21/c, Z = 2). Its anion comprises two different trigonal-pyramidal TeO3 groups linked through corner-sharing into a ditellurite unit. The anion part of the new β-CuTe2O5 modification (space group P21/c, Z = 2), likewise, comprises two TeIV atoms but is more complex. Here, one TeIV atom exhibits a coordination number of 4 and is part of a [∝1 TeO2/2O2/1] chain, and the other has a coordination number of 5 and is part of a [∝1 TeO2/2O3/1]2 dimer. The two types of anions are linked into a tri-periodic framework where both TeIV atoms are stereochemically active. The α- and β-CuTe₂O₅ modifications show no closer structural relationship, which is also reflected in their clearly different Raman spectra. Data mining for knowledge discovery in a structure database reveals that polymorphism is a rather common phenomenon for the family of inorganic oxidotellurates.

2025-02-01T00:00:00Z As part of crystal growth experiments on transition metal oxidotellurates using chemical vapor transport reactions or hydrothermal conditions, single crystals of NiˡˡTeⱽˡO₄ andⱽˡ₂O₅ were obtained for the first time in the form of new modifications, as revealed by crystal structure determinations from X-ray data. In the course of these investigations, the crystal structure model of the only phase of NiˡˡTeⱽˡO₄ reported so far (from now on named α-) was corrected. Both α-(space group P21/c, Z = 2) and the new β-polymorph of NiˡˡTeⱽˡO₄ (space group I41/a, Z = 8) can be considered derivatives (hettotypes) of the rutile structure (aristotype), as shown by detailed symmetry relationships. For CuTe₂O₅ also, only one crystalline phase has been described so far (from now on named α-) that corresponds to the mineral rajite (space group P21/c, Z = 2). Its anion comprises two different trigonal-pyramidal TeO3 groups linked through corner-sharing into a ditellurite unit. The anion part of the new β-CuTe2O5 modification (space group P21/c, Z = 2), likewise, comprises two TeIV atoms but is more complex. Here, one TeIV atom exhibits a coordination number of 4 and is part of a [∝1 TeO2/2O2/1] chain, and the other has a coordination number of 5 and is part of a [∝1 TeO2/2O3/1]2 dimer. The two types of anions are linked into a tri-periodic framework where both TeIV atoms are stereochemically active. The α- and β-CuTe₂O₅ modifications show no closer structural relationship, which is also reflected in their clearly different Raman spectra. Data mining for knowledge discovery in a structure database reveals that polymorphism is a rather common phenomenon for the family of inorganic oxidotellurates. Spaltro, Agustín Peluas, Melina Gisella Della Védova, Carlos Omar Romano, Rosana Mariel http://sedici.unlp.edu.ar:80/handle/10915/178534 2025-04-28T20:11:41Z 2024-06-08T00:00:00Z

Articulo Spectroscopy Journal; vol. 2, no. 2 The conformations of trifluoroacetyl triflate, CF3C(O)OSO2CF3, were investigated through vibrational experimental methods (gas-phase FTIR, liquid-phase Raman, and Ar-matrix FTIR spectroscopy) and Density Functional Theory (DFT) calculations. A potential energy surface was computed using the B3P86 /6-31+g(d) approximation as a function of the dihedral angles τ1 = CCOS and τ2 = COSC. The surface reveals three minima, which were further optimized using the B3LYP method with various basis sets (6-31++G(d), 6-311++G(d), tzvp and cc-pvtz). The global minimum corresponds to a syn-anti conformer (the CO double bound syn with respect the O−S single bond and the C−O single bond anti with respect to de S−C single bond). The other two minima represent enantiomeric syn-gauche forms. The Ar-matrix FTIR spectrum exhibited clear evidence of the presence of two conformers. Furthermore, the randomization process observed following broad-band UV-visible irradiation facilitated the identification of the IR absorption of each conformer. Based on the Ar-matrix FTIR experiments, the vapour phase of trifluoroacetyl triflate at room temperatures was composed of approximately 60-70% of the syn-anti conformer and 30-40% of the syn-gauche form.

2024-06-08T00:00:00Z The conformations of trifluoroacetyl triflate, CF3C(O)OSO2CF3, were investigated through vibrational experimental methods (gas-phase FTIR, liquid-phase Raman, and Ar-matrix FTIR spectroscopy) and Density Functional Theory (DFT) calculations. A potential energy surface was computed using the B3P86 /6-31+g(d) approximation as a function of the dihedral angles τ1 = CCOS and τ2 = COSC. The surface reveals three minima, which were further optimized using the B3LYP method with various basis sets (6-31++G(d), 6-311++G(d), tzvp and cc-pvtz). The global minimum corresponds to a syn-anti conformer (the CO double bound syn with respect the O−S single bond and the C−O single bond anti with respect to de S−C single bond). The other two minima represent enantiomeric syn-gauche forms. The Ar-matrix FTIR spectrum exhibited clear evidence of the presence of two conformers. Furthermore, the randomization process observed following broad-band UV-visible irradiation facilitated the identification of the IR absorption of each conformer. Based on the Ar-matrix FTIR experiments, the vapour phase of trifluoroacetyl triflate at room temperatures was composed of approximately 60-70% of the syn-anti conformer and 30-40% of the syn-gauche form. Della Védova, Carlos Omar Romano, Rosana Mariel Stammler, Hans-Georg Mitzel, Norbert http://sedici.unlp.edu.ar:80/handle/10915/178533 2025-04-28T20:11:42Z 2025-04-23T00:00:00Z

Articulo Molecules; vol. 30, no. 9 Perfluoropropionic acid (CF₃CF₂C(O)OH) will be investigated with a focus on its com-plex structural properties. As a formal derivative of propanoic acid, the incorporation of fluorine atoms imparts unique structural features, including three distinct mono-meric conformations and a dimeric structure. This study presents experimental find-ings, supported by computational modeling, to explore these characteristics. The anal-ysis includes an FTIR study of the isolated species in an Ar-cryogenic matrix and the low-temperature determination of its crystalline structure using single-crystal X-ray diffraction.

2025-04-23T00:00:00Z Perfluoropropionic acid (CF₃CF₂C(O)OH) will be investigated with a focus on its com-plex structural properties. As a formal derivative of propanoic acid, the incorporation of fluorine atoms imparts unique structural features, including three distinct mono-meric conformations and a dimeric structure. This study presents experimental find-ings, supported by computational modeling, to explore these characteristics. The anal-ysis includes an FTIR study of the isolated species in an Ar-cryogenic matrix and the low-temperature determination of its crystalline structure using single-crystal X-ray diffraction. D'Antonio, María C. Torres, María M. Palacios, Daniel González Baró, Ana Cecilia Barone, Vicente Luis Baran, Enrique José http://sedici.unlp.edu.ar:80/handle/10915/177410 2025-03-14T20:12:03Z 2018-01-01T00:00:00Z

Comunicacion Anales de la Asociación Química Argentina; vol. 105, no. 1 A series of double metal oxalates of stoichiometry MM’(C2O4)2-4H2O (with MM’ = MnCo, MnNi, MnZn, CoNi, CoCu, CoZn, NiCu, NiZn and CuZn have been prepared and characterized. Their structural behavior was investigated by means of X-ray powder diffractometry, showing a strong structural analogy to the orthorhombic, so-called β-modification, of the related simple oxalate complexes of composition MC2O4-2H2O. The vibrational spectroscopic behavior of the double metal oxalates was investigated by infrared and Raman spectroscopy. The results clearly confirmed the close structural analogies between the MM’(C2O4)2-4H2O, β-MC2O4-2H2O and α-MC2O4-2H2O series of complexes.

2018-01-01T00:00:00Z A series of double metal oxalates of stoichiometry MM’(C2O4)2-4H2O (with MM’ = MnCo, MnNi, MnZn, CoNi, CoCu, CoZn, NiCu, NiZn and CuZn have been prepared and characterized. Their structural behavior was investigated by means of X-ray powder diffractometry, showing a strong structural analogy to the orthorhombic, so-called β-modification, of the related simple oxalate complexes of composition MC2O4-2H2O. The vibrational spectroscopic behavior of the double metal oxalates was investigated by infrared and Raman spectroscopy. The results clearly confirmed the close structural analogies between the MM’(C2O4)2-4H2O, β-MC2O4-2H2O and α-MC2O4-2H2O series of complexes. Egusquiza, María Gabriela Ben Tayeb, Karima Muñoz, Mercedes Romanelli, Gustavo Pablo Cabello, Carmen Inés Botto, Irma Lía Thomas, Horacio Jorge http://sedici.unlp.edu.ar:80/handle/10915/177404 2025-03-14T20:12:03Z 2009-01-01T00:00:00Z

Articulo The Journal of the Argentine Chemical Society; vol. 97, no. 1 The activity of complex heteropolytungstates of general formula B-α- [MII4(H2O)2(PW9O34)2]10- (1) with M= Co(II), Zn(II), Mn(II) and Cu(II) (PWM) was investigated in the selective oxidation reaction of diphenylsulfide to diphenylsulfoxide in presence of tert-butylhydroperoxide as oxidant. The characterization of phases was performed by X Ray Powder Diffraction, XRD. All phases resulted isomorphous although PWCu is obtained as a mixture of two structural isomers [Cu2(H2O)2PW10O38]7-.The oxidation reaction was carried out in batch at 80°C using toluene as solvent and t-butylhydroperoxide 5-6 M in decane as oxidant for 6 h. The catalytic evaluation made by gas chromatography revealed a similar behavior with conversions of diphenylsulfide around 60% and high selectivity to diphenylsulfoxide near to 95% for most of phases studied while PWCu resulted the most active catalyst presenting a conversion of 84%. The activity rise was correlated with the increase of the oxidant character of the cluster metal(II).; Se investigó la actividad de heteropolitungstatos complejos de fórmula general B-α- [MII4(H2O)2(PW9O34)2]10- (PMW) con M= Co(II), Zn(II), Mn(II) y Cu(II) en la reacción de oxidación selectiva de difenilsulfuro a difenilsulfóxido en presencia de peróxido de ter-butilo como oxidante. La caracterización de las fases se realizó por Difracción de Polvos por Rayos X, DRX. El estudio mostró que a excepción del precursor y la fase conteniendo MII4 Cu(II), las fases con M4 = Co(II), Zn(II) y Mn(II) son isomorfas. La fase correspondiente a Cu(II) se obtiene como componente de una mezcla conteniendo además dos isómeros estructurales de fórmula [Cu2(H2O)2PW10O38]7-. La reacción de oxidación se llevó a cabo en batch a 80°C en tolueno como solvente y peróxido de t-butilo como oxidante, durante un período de 6 h. La evaluación catalítica realizada por cromatografía gaseosa reveló un comportamiento similar con conversiones de difenilsulfuro alrededor del 60% y una alta selectividad a difenilsulfóxido no menor al 95% para la mayoría de las fases estudiadas mientras que el sistema que contiene cobre con M(II) = Cu resultó el catalizador más activo presentando una conversión de 84%. El incremento en la actividad se correlaciona con el incremento del carácter oxidante del metal del cluster.

2009-01-01T00:00:00Z The activity of complex heteropolytungstates of general formula B-α- [MII4(H2O)2(PW9O34)2]10- (1) with M= Co(II), Zn(II), Mn(II) and Cu(II) (PWM) was investigated in the selective oxidation reaction of diphenylsulfide to diphenylsulfoxide in presence of tert-butylhydroperoxide as oxidant. The characterization of phases was performed by X Ray Powder Diffraction, XRD. All phases resulted isomorphous although PWCu is obtained as a mixture of two structural isomers [Cu2(H2O)2PW10O38]7-.The oxidation reaction was carried out in batch at 80°C using toluene as solvent and t-butylhydroperoxide 5-6 M in decane as oxidant for 6 h. The catalytic evaluation made by gas chromatography revealed a similar behavior with conversions of diphenylsulfide around 60% and high selectivity to diphenylsulfoxide near to 95% for most of phases studied while PWCu resulted the most active catalyst presenting a conversion of 84%. The activity rise was correlated with the increase of the oxidant character of the cluster metal(II). Se investigó la actividad de heteropolitungstatos complejos de fórmula general B-α- [MII4(H2O)2(PW9O34)2]10- (PMW) con M= Co(II), Zn(II), Mn(II) y Cu(II) en la reacción de oxidación selectiva de difenilsulfuro a difenilsulfóxido en presencia de peróxido de ter-butilo como oxidante. La caracterización de las fases se realizó por Difracción de Polvos por Rayos X, DRX. El estudio mostró que a excepción del precursor y la fase conteniendo MII4 Cu(II), las fases con M4 = Co(II), Zn(II) y Mn(II) son isomorfas. La fase correspondiente a Cu(II) se obtiene como componente de una mezcla conteniendo además dos isómeros estructurales de fórmula [Cu2(H2O)2PW10O38]7-. La reacción de oxidación se llevó a cabo en batch a 80°C en tolueno como solvente y peróxido de t-butilo como oxidante, durante un período de 6 h. La evaluación catalítica realizada por cromatografía gaseosa reveló un comportamiento similar con conversiones de difenilsulfuro alrededor del 60% y una alta selectividad a difenilsulfóxido no menor al 95% para la mayoría de las fases estudiadas mientras que el sistema que contiene cobre con M(II) = Cu resultó el catalizador más activo presentando una conversión de 84%. El incremento en la actividad se correlaciona con el incremento del carácter oxidante del metal del cluster. Etcheverry, Susana Beatriz Ferrer, Evelina Gloria González Baró, Ana Cecilia Parajón Costa, Beatriz Susana Williams, Patricia Ana María http://sedici.unlp.edu.ar:80/handle/10915/177402 2025-03-14T20:12:06Z 2009-01-01T00:00:00Z

Articulo The Journal of the Argentine Chemical Society; vol. 97, no. 1 Vanadium is a transition element that presents a rich and varied chemical behaviour. Beyond that, vanadium compounds also show interesting biological effects both in vivo and in vitro systems. Vanadium promotes glucose transport and metabolism, lipid, DNA and protein synthesis and has also mitogenic effects in different cell types. Moreover, several vanadium compounds show potential pharmacological activity mainly as insulin mimics, antitumoral and osteogenic agents. Nevertheless, in large quantities it can be toxic to humans and other animals. Finally, another interesting line of research on vanadium bioactivity is the understanding of vanadium mechanisms of action. This subject is strongly related with the activation of several intracellular signalling pathways, the generation of free radicals, oxidative stress, and the disruption of cytoskeleton proteins, among others. Even though a great effort has been made by scientists in this area, a lot of work remains to be done in the future to completely elucidate the vanadium mechanisms of action. In this review, following a brief introduction about the discovery of the element and the general roles of vanadium in biological systems, we place the focus on the interactions of vanadium species with different biological and pharmacological interesting ligands as well as the effects of some vanadium compounds on cells in culture.; El vanadio es un elemento de transición con ricas y variadas propiedades químicas. Además, muchos compuestos de vanadio presentan interesantes efectos biológicos tanto en sistemas in vivo como in vitro. El vanadio promueve el transporte y el metabolismo de la glucosa, la síntesis de lípidos, DNA y proteínas y presenta efectos mitogénicos en diversos tipos de células. Asimismo, numerosos compuestos de vanadio muestran potencial actividad farmacológica, en especial como agentes insulino-miméticos, antitumorales y osteogénicos. Sin embargo, en cantidades apreciables puede llegar a ser tóxico para el ser humano y otros animales. Finalmente, otra línea de investigación interesante sobre la bioactividad del vanadio es la comprensión de sus mecanismos de acción. Este tema está estrechamente relacionado con la activación de diversas señales intracelulares, la generación de radicales libres, el estrés oxidativo y la alteración de las proteínas del citoesqueleto, entre otros procesos. Aún cuando los científicos han realizado un gran esfuerzo en ese sentido, resta llevar a cabo una ardua tarea en el futuro para elucidar por completo los mecanismos de acción del vanadio. En este trabajo de revisión, a continuación de una breve introducción sobre el descubrimiento de este elemento y sus roles generales en los sistemas biológicos, se centra la atención en las interacciones del vanadio con diferentes ligandos de interés biológico o farmacológico, así como en el efecto de algunos compuestos de vanadio sobre células en cultivo.

2009-01-01T00:00:00Z Vanadium is a transition element that presents a rich and varied chemical behaviour. Beyond that, vanadium compounds also show interesting biological effects both in vivo and in vitro systems. Vanadium promotes glucose transport and metabolism, lipid, DNA and protein synthesis and has also mitogenic effects in different cell types. Moreover, several vanadium compounds show potential pharmacological activity mainly as insulin mimics, antitumoral and osteogenic agents. Nevertheless, in large quantities it can be toxic to humans and other animals. Finally, another interesting line of research on vanadium bioactivity is the understanding of vanadium mechanisms of action. This subject is strongly related with the activation of several intracellular signalling pathways, the generation of free radicals, oxidative stress, and the disruption of cytoskeleton proteins, among others. Even though a great effort has been made by scientists in this area, a lot of work remains to be done in the future to completely elucidate the vanadium mechanisms of action. In this review, following a brief introduction about the discovery of the element and the general roles of vanadium in biological systems, we place the focus on the interactions of vanadium species with different biological and pharmacological interesting ligands as well as the effects of some vanadium compounds on cells in culture. El vanadio es un elemento de transición con ricas y variadas propiedades químicas. Además, muchos compuestos de vanadio presentan interesantes efectos biológicos tanto en sistemas in vivo como in vitro. El vanadio promueve el transporte y el metabolismo de la glucosa, la síntesis de lípidos, DNA y proteínas y presenta efectos mitogénicos en diversos tipos de células. Asimismo, numerosos compuestos de vanadio muestran potencial actividad farmacológica, en especial como agentes insulino-miméticos, antitumorales y osteogénicos. Sin embargo, en cantidades apreciables puede llegar a ser tóxico para el ser humano y otros animales. Finalmente, otra línea de investigación interesante sobre la bioactividad del vanadio es la comprensión de sus mecanismos de acción. Este tema está estrechamente relacionado con la activación de diversas señales intracelulares, la generación de radicales libres, el estrés oxidativo y la alteración de las proteínas del citoesqueleto, entre otros procesos. Aún cuando los científicos han realizado un gran esfuerzo en ese sentido, resta llevar a cabo una ardua tarea en el futuro para elucidar por completo los mecanismos de acción del vanadio. En este trabajo de revisión, a continuación de una breve introducción sobre el descubrimiento de este elemento y sus roles generales en los sistemas biológicos, se centra la atención en las interacciones del vanadio con diferentes ligandos de interés biológico o farmacológico, así como en el efecto de algunos compuestos de vanadio sobre células en cultivo. Franca, Carlos Alberto Pis Diez, Reinaldo http://sedici.unlp.edu.ar:80/handle/10915/177401 2025-03-14T20:12:06Z 2009-01-01T00:00:00Z

Articulo The Journal of the Argentine Chemical Society; vol. 97, no. 1 The relative Lewis acidity of boron trihalides is analyzed within the framework of modern density functional theory using larger basis sets that include both polarization and diffuse functions. Concepts such as the strength of the B-X pπ bonding and vertical electron affinities, as well as geometry and energetic features of complexes formed with ammonia are revisited. Notions often used in Basic Inorganic Chemistry courses to explain the Lewis acidity of boron trihalides are critically reviewed.; La acidez de Lewis relativa de los trihaluros de boro es analizada a la luz de la teoría del funcional de la densidad moderna utilizando además funciones base de calidad triple-zeta aumentadas con funciones de polarización y difusas. Conceptos como fuerza de enlace entre orbitales atómicos pπ y afinidades electrónicas verticales de los trihaluros aislados, así como la geometría y energética de los aductos formados con amoníaco son revisados para analizar críticamente las nociones utilizadas frecuentemente en cursos de Química Inorgánica Básica para explicar la mencionada acidez de Lewis relativa.

2009-01-01T00:00:00Z The relative Lewis acidity of boron trihalides is analyzed within the framework of modern density functional theory using larger basis sets that include both polarization and diffuse functions. Concepts such as the strength of the B-X pπ bonding and vertical electron affinities, as well as geometry and energetic features of complexes formed with ammonia are revisited. Notions often used in Basic Inorganic Chemistry courses to explain the Lewis acidity of boron trihalides are critically reviewed. La acidez de Lewis relativa de los trihaluros de boro es analizada a la luz de la teoría del funcional de la densidad moderna utilizando además funciones base de calidad triple-zeta aumentadas con funciones de polarización y difusas. Conceptos como fuerza de enlace entre orbitales atómicos pπ y afinidades electrónicas verticales de los trihaluros aislados, así como la geometría y energética de los aductos formados con amoníaco son revisados para analizar críticamente las nociones utilizadas frecuentemente en cursos de Química Inorgánica Básica para explicar la mencionada acidez de Lewis relativa. Martínez, M. A. Jiménez, M. C. L. de Castellano, Eduardo Ernesto Piro, Oscar Enrique Aymonino, Pedro José http://sedici.unlp.edu.ar:80/handle/10915/176059 2025-02-04T04:15:17Z 2005-01-01T00:00:00Z

Articulo The Journal of the Argentine Chemical Society; vol. 93, no. 4-6 The complexes of the title were obtained from lapachol, 2-hydroxy-3-(3-methyl-2- butenyl)-1,4-naphtoquinone, C15H14O3,(LapH), dissolved in dimethylformamide (DMF), and a suspension of cobalt(II) acetate tetrahydrate in 96º ethanol, in one case, and a water solution of zinc acetate dihydrate, in the other. The complexes formed separated from the mother liquors as red-brown, crystalline solids, which were adequately washed and dried. Both complexes, of common formula: [M(Lap)2(DMF)(H2O)], are isostructural, belonging to the triclinic, P _ 1 (No. 2) space group, with cell constants a = 10.4859(3)Å, b= 12.7319(3) Å, c = 12.8211(3) Å, α = 119.656(2)º, β = 94.480º, γ = 94.181(2)º , Z = 2, for the cobalt complex and a = 10.529(3) Å, b = 12.767(3) Å, c = 12.964(3) Å, α = 119.73(3)º, β = 92.47(3)º, γ = 93.87(3)º, Z = 2, for the zinc complex. Some chemical and spectroscopic properties are also reported.; Los complejos del título fueron obtenidos a partir de lapachol, 2-hidroxi-3-(3-metil-2- butenil)-1,4-naftoquinona, C15H14O3, (LapH), disuelto en dimetilformamida (DMF) y una suspensión de acetato de cobalto(II) tetrahidrato en etanol de 96º, en un caso y una solución acuosa de acetato de zinc dihidrato, en el otro. Los complejos formados se separaron de los líquidos madre como sólidos cristalinos, castaño-rojizos, que fueron lavados y secados adecuadamente. Ambos complejos, de fórmula común: [M(Lap)2(DMF)(H2O)], son isoestructurales y pertenecen al sistema triclínico, grupo espacial P _ 1 (No. 2), con constantes de celda: a = 10,4859(3), b = 12,7319(3) , c = 12,8211(3) Å , α = 119,656(2) Å, β = 94,480, γ = 94,181(2)º y Z = 2, para el complejo de cobalto y a = 10,529(3), b = 12,767(3), c = 12,964(3) Å, α= 119,73(3), β = 92,47(3), γ = 93,87(3)º, Z = 2, para el complejo de zinc. Se informan también algunas propiedades químicas y espectroscópicas.

2005-01-01T00:00:00Z The complexes of the title were obtained from lapachol, 2-hydroxy-3-(3-methyl-2- butenyl)-1,4-naphtoquinone, C15H14O3,(LapH), dissolved in dimethylformamide (DMF), and a suspension of cobalt(II) acetate tetrahydrate in 96º ethanol, in one case, and a water solution of zinc acetate dihydrate, in the other. The complexes formed separated from the mother liquors as red-brown, crystalline solids, which were adequately washed and dried. Both complexes, of common formula: [M(Lap)2(DMF)(H2O)], are isostructural, belonging to the triclinic, P _ 1 (No. 2) space group, with cell constants a = 10.4859(3)Å, b= 12.7319(3) Å, c = 12.8211(3) Å, α = 119.656(2)º, β = 94.480º, γ = 94.181(2)º , Z = 2, for the cobalt complex and a = 10.529(3) Å, b = 12.767(3) Å, c = 12.964(3) Å, α = 119.73(3)º, β = 92.47(3)º, γ = 93.87(3)º, Z = 2, for the zinc complex. Some chemical and spectroscopic properties are also reported. Los complejos del título fueron obtenidos a partir de lapachol, 2-hidroxi-3-(3-metil-2- butenil)-1,4-naftoquinona, C15H14O3, (LapH), disuelto en dimetilformamida (DMF) y una suspensión de acetato de cobalto(II) tetrahidrato en etanol de 96º, en un caso y una solución acuosa de acetato de zinc dihidrato, en el otro. Los complejos formados se separaron de los líquidos madre como sólidos cristalinos, castaño-rojizos, que fueron lavados y secados adecuadamente. Ambos complejos, de fórmula común: [M(Lap)2(DMF)(H2O)], son isoestructurales y pertenecen al sistema triclínico, grupo espacial P _ 1 (No. 2), con constantes de celda: a = 10,4859(3), b = 12,7319(3) , c = 12,8211(3) Å , α = 119,656(2) Å, β = 94,480, γ = 94,181(2)º y Z = 2, para el complejo de cobalto y a = 10,529(3), b = 12,767(3), c = 12,964(3) Å, α= 119,73(3), β = 92,47(3), γ = 93,87(3)º, Z = 2, para el complejo de zinc. Se informan también algunas propiedades químicas y espectroscópicas.