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Papers by MAURICIO ALCOLEA PALAFOX
Revue Roumaine De Chimie, 1996
Recent Patents on Anti-Cancer Drug Discovery, 2020
Background: The impact of cancer on modern society cannot be emphasized enough in terms of both e... more Background: The impact of cancer on modern society cannot be emphasized enough in terms of both economic and human costs. Cancer treatments are known, unfortunately, for their side effects – frequently numerous and severe. Drug resistance is another issue medical professionals have to tackle when dealing with neoplastic illnesses. Cancer rates are rising worldwide due to various factors - low-quality nutrition, air and water pollution, tobacco use, etc. For those and many other reasons, drug discovery in the field of oncology is a top priority in modern medical science. Objective: To present the reader with the latest in cancer drug discovery with regard to 1,2,3-triazole- containing molecules in a clear, concise way so as to make the present review a useful tool for researchers. Methods: Available information present on the role of 1,2,3-triazoles in cancer treatment was collected. Data was collected from scientific literature, as well as from patents. Results: A vast number of tri...
Current Science, 2016
This book contains 16 chapters describing the key developments and innovative approaches in Alzhe... more This book contains 16 chapters describing the key developments and innovative approaches in Alzheimer's disease (AD) drug discovery.
International Journal of Molecular Sciences, 2019
An infrared free electron laser (IR-FEL) can decompose aggregated proteins by excitation of vibra... more An infrared free electron laser (IR-FEL) can decompose aggregated proteins by excitation of vibrational bands. In this study, we prepared hybrid materials of protein (human serum albumin; HSA) including several new Schiff base Zn(II) complexes incorporating amino acid (alanine and valine) or dipeptide (gly-gly) derivative moieties, which were synthesized and characterized with UV-vis, circular dichroism (CD), and IR spectra. Density functional theory (DFT) and time dependent DFT (TD-DFT) calculations were also performed to investigate vibrational modes of the Zn(II) complexes. An IR-FEL was used to irradiate HSA as well as hybrid materials of HSA-Zn(II) complexes at wavelengths corresponding to imine C=N, amide I, and amide II bands. Analysis of secondary structures suggested that including a Zn(II) complex into HSA led to the structural change of HSA, resulting in a more fragile structure than the original HSA. The result was one of the characteristic features of vibrational excita...
Journal of Molecular Structure: THEOCHEM, 1997
![Research paper thumbnail of An AM1 study of structure and conformational isomerism in bicyclo[3.3.1]nonane and several 3,7-diaza derivatives](https://attachments.academia-assets.com/88120774/thumbnails/1.jpg)
](Journal of Molecular Structure: THEOCHEM, 1993
Journal of Molecular Structure: THEOCHEM, 2002
The Journal of Physical Chemistry B, 2010
A theoretical analysis of the effect of hydration on the molecular structure and energetics of th... more A theoretical analysis of the effect of hydration on the molecular structure and energetics of the most stable conformers of the nucleoside analogue AZT (3'-azido-3'-deoxythymidine) was carried out. To simulate the first hydration shell, two models were considered, namely, the polarized continuum model (PCM) and the discrete model, including a variable number (from 1 to 13) of explicit water molecules surrounding the nucleoside. More than 200 cluster structures with water were analyzed by B3LYP and MP2 quantum chemical methods. In the isolated state, conformer I is the most stable by the B3LYP method, but by the MP2 method, conformer II is most stable. With nine water molecules, conformer II changes to conformer I, and this conformer I is the most stable with the further addition of water molecules. The CP-corrected formation and interaction energies for AZT and water molecules were determined. The effects of hydration on the total atomic charges and intermolecular distances were also investigated. Several general conclusions on hydrogen-bond network and involved energies are emphasized. The computed values were in good agreement with previous results for other nucleosides.
Physical Chemistry Chemical Physics, 2010
A comparative theoretical conformational analysis of the tautomerism of the four most stable conf... more A comparative theoretical conformational analysis of the tautomerism of the four most stable conformers of the antiviral analogue D4T (stavudine) and natural thymidine (Thy) nucleosides was carried out, by using the B3LYP and MP2 quantum chemical methods. The calculated structure data and energy values of the tautomers were compared with the T1 keto form and with the results determined for the thymine molecule. For each conformer, only two stable enol forms, T3 and T5, were obtained when considering different positions of hydrogen around the base. Tautomer T3 always appears more stable than T5, and more stable in the natural nucleoside Thy than in thymine or in D4T.The effect of water on the tautomers was estimated by using an explicit number of up to five water molecules to surround the nucleoside, and also by Tomasi's polarized continuum model (PCM). A total of about 200 clusters were optimised and the geometrical parameters and energies discussed. The water net differs in the three tautomers of D4T and Thy. Depending on the nature of the tautomers, cyclic, distributed water molecules, or clustered structures are formed. The deformation and interaction counterpoise (CP)-corrected energies between the nucleoside and water molecules were determined. The relative stabilities of all tautomers were established. The microhydrated environment stabilizes remarkably the enol forms more than the canonical keto one, although this one continues being the most stable. The changes in the intramolecular H-bondings and in the total atomic charges were discussed. Intramolecular H-bonds being stronger in D4T than in Thy could indicate a higher molecular flexibility for Thy.
Journal of Computer-Aided Molecular Design, 2010
El proyecto desarrollado pone a disposicion de los centros docentes en un canal de YouTube, https... more El proyecto desarrollado pone a disposicion de los centros docentes en un canal de YouTube, https://www.youtube.com/channel/UCNG3-lLP2AetT-ksEBC0hAw, una ventana virtual a un laboratorio de quimica. Se visualizan videos de practicas disenadas para hacer mucho mas comprensible el estudio de la quimica general.
Journal of Biomolecular Structure and Dynamics, 2021
Proton transfer reactions are a widespread phenomenon in many areas of the life sciences and it i... more Proton transfer reactions are a widespread phenomenon in many areas of the life sciences and it is one of the origins of the spontaneous point mutations during DNA replication. Because of its importance, many studies have been reported on these reactions. However, the present work is the first one focused on the structural geometrical changes by double proton transfer (DPT). Thus, different Watson-Crick (WC) pairs were optimized first in a simple model with one nucleoside base pair, and in a microhelix form with three nucleoside base pairs. The canonical and few tautomeric forms were considered in DNA:DNA microhelices with A-type and B-type helical forms. The stability of these structures and how the DPT process affects the main geometrical parameters was analyzed, in particular the deformation of the helical parameters. The M06-2X DFT method was used for this purpose. The purine/pyrimidine ring in the keto form appears easier to be deformed than when it is in the enol form. The weaker WC base pair formed with mixed microhelices than with nucleobases alone and the significant deformation of the helical and backbone parameters with the DPT appears to complicate this process in microhelices.Communicated by Ramaswamy H. Sarma.
Journal of Molecular Structure: THEOCHEM, 2002
Journal of Molecular Structure: THEOCHEM, 1991
Journal of Molecular Structure: THEOCHEM, 1992
Revue Roumaine De Chimie, 1996
Recent Patents on Anti-Cancer Drug Discovery, 2020
Background: The impact of cancer on modern society cannot be emphasized enough in terms of both e... more Background: The impact of cancer on modern society cannot be emphasized enough in terms of both economic and human costs. Cancer treatments are known, unfortunately, for their side effects – frequently numerous and severe. Drug resistance is another issue medical professionals have to tackle when dealing with neoplastic illnesses. Cancer rates are rising worldwide due to various factors - low-quality nutrition, air and water pollution, tobacco use, etc. For those and many other reasons, drug discovery in the field of oncology is a top priority in modern medical science. Objective: To present the reader with the latest in cancer drug discovery with regard to 1,2,3-triazole- containing molecules in a clear, concise way so as to make the present review a useful tool for researchers. Methods: Available information present on the role of 1,2,3-triazoles in cancer treatment was collected. Data was collected from scientific literature, as well as from patents. Results: A vast number of tri...
Current Science, 2016
This book contains 16 chapters describing the key developments and innovative approaches in Alzhe... more This book contains 16 chapters describing the key developments and innovative approaches in Alzheimer's disease (AD) drug discovery.
International Journal of Molecular Sciences, 2019
An infrared free electron laser (IR-FEL) can decompose aggregated proteins by excitation of vibra... more An infrared free electron laser (IR-FEL) can decompose aggregated proteins by excitation of vibrational bands. In this study, we prepared hybrid materials of protein (human serum albumin; HSA) including several new Schiff base Zn(II) complexes incorporating amino acid (alanine and valine) or dipeptide (gly-gly) derivative moieties, which were synthesized and characterized with UV-vis, circular dichroism (CD), and IR spectra. Density functional theory (DFT) and time dependent DFT (TD-DFT) calculations were also performed to investigate vibrational modes of the Zn(II) complexes. An IR-FEL was used to irradiate HSA as well as hybrid materials of HSA-Zn(II) complexes at wavelengths corresponding to imine C=N, amide I, and amide II bands. Analysis of secondary structures suggested that including a Zn(II) complex into HSA led to the structural change of HSA, resulting in a more fragile structure than the original HSA. The result was one of the characteristic features of vibrational excita...
Journal of Molecular Structure: THEOCHEM, 1997
Journal of Molecular Structure: THEOCHEM, 1993
Journal of Molecular Structure: THEOCHEM, 2002
The Journal of Physical Chemistry B, 2010
A theoretical analysis of the effect of hydration on the molecular structure and energetics of th... more A theoretical analysis of the effect of hydration on the molecular structure and energetics of the most stable conformers of the nucleoside analogue AZT (3'-azido-3'-deoxythymidine) was carried out. To simulate the first hydration shell, two models were considered, namely, the polarized continuum model (PCM) and the discrete model, including a variable number (from 1 to 13) of explicit water molecules surrounding the nucleoside. More than 200 cluster structures with water were analyzed by B3LYP and MP2 quantum chemical methods. In the isolated state, conformer I is the most stable by the B3LYP method, but by the MP2 method, conformer II is most stable. With nine water molecules, conformer II changes to conformer I, and this conformer I is the most stable with the further addition of water molecules. The CP-corrected formation and interaction energies for AZT and water molecules were determined. The effects of hydration on the total atomic charges and intermolecular distances were also investigated. Several general conclusions on hydrogen-bond network and involved energies are emphasized. The computed values were in good agreement with previous results for other nucleosides.
Physical Chemistry Chemical Physics, 2010
A comparative theoretical conformational analysis of the tautomerism of the four most stable conf... more A comparative theoretical conformational analysis of the tautomerism of the four most stable conformers of the antiviral analogue D4T (stavudine) and natural thymidine (Thy) nucleosides was carried out, by using the B3LYP and MP2 quantum chemical methods. The calculated structure data and energy values of the tautomers were compared with the T1 keto form and with the results determined for the thymine molecule. For each conformer, only two stable enol forms, T3 and T5, were obtained when considering different positions of hydrogen around the base. Tautomer T3 always appears more stable than T5, and more stable in the natural nucleoside Thy than in thymine or in D4T.The effect of water on the tautomers was estimated by using an explicit number of up to five water molecules to surround the nucleoside, and also by Tomasi's polarized continuum model (PCM). A total of about 200 clusters were optimised and the geometrical parameters and energies discussed. The water net differs in the three tautomers of D4T and Thy. Depending on the nature of the tautomers, cyclic, distributed water molecules, or clustered structures are formed. The deformation and interaction counterpoise (CP)-corrected energies between the nucleoside and water molecules were determined. The relative stabilities of all tautomers were established. The microhydrated environment stabilizes remarkably the enol forms more than the canonical keto one, although this one continues being the most stable. The changes in the intramolecular H-bondings and in the total atomic charges were discussed. Intramolecular H-bonds being stronger in D4T than in Thy could indicate a higher molecular flexibility for Thy.
Journal of Computer-Aided Molecular Design, 2010
El proyecto desarrollado pone a disposicion de los centros docentes en un canal de YouTube, https... more El proyecto desarrollado pone a disposicion de los centros docentes en un canal de YouTube, https://www.youtube.com/channel/UCNG3-lLP2AetT-ksEBC0hAw, una ventana virtual a un laboratorio de quimica. Se visualizan videos de practicas disenadas para hacer mucho mas comprensible el estudio de la quimica general.
Journal of Biomolecular Structure and Dynamics, 2021
Proton transfer reactions are a widespread phenomenon in many areas of the life sciences and it i... more Proton transfer reactions are a widespread phenomenon in many areas of the life sciences and it is one of the origins of the spontaneous point mutations during DNA replication. Because of its importance, many studies have been reported on these reactions. However, the present work is the first one focused on the structural geometrical changes by double proton transfer (DPT). Thus, different Watson-Crick (WC) pairs were optimized first in a simple model with one nucleoside base pair, and in a microhelix form with three nucleoside base pairs. The canonical and few tautomeric forms were considered in DNA:DNA microhelices with A-type and B-type helical forms. The stability of these structures and how the DPT process affects the main geometrical parameters was analyzed, in particular the deformation of the helical parameters. The M06-2X DFT method was used for this purpose. The purine/pyrimidine ring in the keto form appears easier to be deformed than when it is in the enol form. The weaker WC base pair formed with mixed microhelices than with nucleobases alone and the significant deformation of the helical and backbone parameters with the DPT appears to complicate this process in microhelices.Communicated by Ramaswamy H. Sarma.
Journal of Molecular Structure: THEOCHEM, 2002
Journal of Molecular Structure: THEOCHEM, 1991
Journal of Molecular Structure: THEOCHEM, 1992
book: Perspectives in Modern Optics & Optical Instrumentation, 91-98 (2002) Edited by: J. Jo... more book: Perspectives in Modern Optics & Optical Instrumentation, 91-98 (2002)
Edited by: J. Joseph, A. Sharma, V.K. Rastogi
