Person: Alcolea Palafox, Mauricio
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First Name
Mauricio
Last Name
Alcolea Palafox
Affiliation
Universidad Complutense de Madrid
Faculty / Institute
Ciencias Químicas
Department
Química Física
Area
Química Física
Identifiers
4 results
Search Results
Now showing 1 - 4 of 4
Item Investigation by DFT Methods of the Damage of Human Serum Albumin Including Amino Acid Derivative Schiff Base Zn(II) Complexes by IR-FEL Irradiation(International Journal of Molecular Sciences, 2019) Onami, Yuika; Koya, Ryousuke; Kawasaki, Takayasu; Aizawa, Hiroki; Nakagame, Ryo; Miyagawa, Yoshito; Haraguchi, Tomoyuki; Akitsu, Takashiro; Tsukiyama, Koichi; Alcolea Palafox, MauricioAn 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 excitation of IR-FEL in contrast to electronic excitation by UV or visible light.Item Conformational Analysis, Molecular Structure and Solid State Simulation of the Antiviral Drug Acyclovir (Zovirax) Using Density Functional Theory Methods(Pharmaceuticals, 2014) Álvarez Ros, Margarita; Alcolea Palafox, MauricioThe five tautomers of the drug acyclovir (ACV) were determined and optimised at the MP2 and B3LYP quantum chemical levels of theory. The stability of the tautomers was correlated with different parameters. On the most stable tautomer N1 was carried out a comprehensive conformational analysis, and the whole conformational parameters (R, β, Φ, φ1, φ2, φ3, φ4, φ5) were studied as well as the NBO Natural atomic charges. The calculations were carried out with full relaxation of all geometrical parameters. The search located at least 78 stable structures within 8.5 kcal/mol electronic energy range of the global minimum, and classified in two groups according to the positive or negative value of the torsional angle j1. In the nitrogen atoms and in the O2' and O5' oxygen atoms of the most stable conformer appear a higher reactivity than in the natural nucleoside deoxyguanosine. The solid state was simulated through a dimer and tetramer forms and the structural parameters were compared with the X-ray crystal data available. Several general conclusions were emphasized.- Project number: 4
Item Ventana virtual a un laboratorio de química(2019) Isasi Marín, Josefa; Abuin Vences, Natalia; Arévalo Cid, Pablo; Alcaraz Romo, Lorena; Alcolea Palafox, Mauricio; Fernández González, Mario; Caballero Sánchez, Elena; González Rodríguez, Diego; Espada Morán, Luis; Villa García, María Isabel; Boulahya, Khalid; Morocho Chávez, Erika Patricia; Rodríguez Boehm, Íñigo; Martínez Fernández, Alejandro; Criado García, Rosario Presentación; Gómez de Castro, Consuelo; Pañeda de la Peña, Victoria; Fernández Sola, Julia; Torres Álvarez, SergioEl proyecto desarrollado pone a disposición de los centros docentes en un canal de YouTube, https://www.youtube.com/channel/UCNG3-lLP2AetT-ksEBC0hAw, una ventana virtual a un laboratorio de química. Se visualizan vídeos de prácticas diseñadas para hacer mucho más comprensible el estudio de la química general. Item Biomolecules of 2-Thiouracil, 4-Thiouracil and 2,4-Dithiouracil: A DFT Study of the Hydration, Molecular Docking and Effect in DNA:RNAMicrohelixes(International Journal of Molecular Sciences, 2019) Alcolea Palafox, Mauricio; Franklin Benial, A. Milton; K. Rastogi, V.The molecular structure of 2-thiouracil, 4-thiouracil and 2,4-dithiouracil was analyzed under the effect of the first and second hydration shell by using the B3LYP density functional (DFT) method, and the results were compared to those obtained for the uracil molecule. A slight difference in the water distribution appears in these molecules. On the hydration of these molecules several trends in bond lengths and atomic charges were established. The ring in uracil molecule appears easier to be deformed and adapted to different environments as compared to that when it is thio-substituted. Molecular docking calculations of 2-thiouracil against three different pathogens: Bacillus subtilis, Escherichia coli and Candida albicans were carried out. Docking calculations of 2,4-dithiouracil ligand with various targeted proteins were also performed. Different DNA: RNA hybrid microhelixes with uridine, 2-thiouridine, 4-thiouridine and 2,4-dithiouridine nucleosides were optimized in a simple model with three nucleotide base pairs. Two main types of microhelixes were analyzed in detail depending on the intramolecular H-bond of the 2′-OH group. The weaker Watson–Crick (WC) base pair formed with thio-substituted uracil than with unsubstituted ones slightly deforms the helical and backbone parameters, especially with 2,4-dithiouridine. However, the thio-substitution significantly increases the dipole moment of the A-type microhelixes, as well as the rise and propeller twist parameters.