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Bond-based global and local (bond, group and bond-type) quadratic indices and their applications to computer-aided molecular design. 1. QSPR studies of diverse sets of organic chemicals
ArticleAbstract: The concept of atom-based quadratic indices is extended to a series of molecular descriptors (MDs) (Palabras claves:2-furylethylene, Alkyl-alcohol, edge-adjacency matrix, Non-Stochastic and Stochastic Bond-Based Quadratic Indices, octane isomers, Physicochemical property, QSPR model, QSPR study, Stochastic matrix, ToMoCoMD-CARDD softwareAutores:Alvarado Y.J., Rotondo R., Torrens F., Yovani Marrero-PonceFuentes:googlescopusConformational change of ovalbumin induced by surface cavity binding of N-phthaloyl gamma-aminobutyric acid derivative: A study theoretical and experimental
ArticleAbstract: In this work is reported the study of the interaction between ovalbumin protein (OVA) and N-PhthaloyPalabras claves:Binding Studies, Molecular dynamic, Molecular Modeling Docking, Ovalbumin, Spectroscopic StudyAutores:Alvarado Y.J., González-Paz L.A., Joan Vera-Villalobos, José Luis Paz, Luis S. Moncayo, Mendez A., Restrepo J., Rodríguez-Lugo P., Romero F., Vera-Parra E.Fuentes:scopusA bioinformatics study of structural perturbation of 3CL-protease and the HR2-domain of SARS-CoV-2 induced by synergistic interaction with ivermectins
ArticleAbstract: The pandemic caused by SARS-CoV-2 forces drug research to combat it. Ivermectin, an FDA approved antPalabras claves:covid-19, Ivermectin, Molecular docking, molecular dynamics, SARS-COV-2Autores:Alvarado Y.J., González-Paz L.A., Joan R. Vera V., Joan Vera-Villalobos, José Luis Paz, Lossada C.A., Luis S. Moncayo, Pérez A.E., Portillo E., Romero F., San-Blas E.Fuentes:googlescopusA kinetic model for the equilibrium dynamics of absorption and scattering processes in four-wave mixing spectroscopy
ArticleAbstract: We construct a kinetic model, analogous to a simple chemical reaction, to describe the spatial propaPalabras claves:Autores:Alvarado Y.J., Fernando Javier Torres, González-Paz L.A., José Luis Paz, Jose R. Mora, Loroño M.A., Marquez E.A., Mujica V.Fuentes:scopusChemometric and chemoinformatic analyses of anabolic and androgenic activities of testosterone and dihydrotestosterone analogues
ArticleAbstract: Predictive quantitative structure-activity relationship (QSAR) models of anabolic and androgenic actPalabras claves:Anabolic and androgenic activities, Genetic Algorithm, QSAR model, Quantum and physicochemical molecular descriptor, Testosterone and dihydrotestosterone steroid analoguesAutores:Alvarado Y.J., Alvarez-Ginarte Y.M., Caldera-Luzardo J., Crespo-Otero R., García-De La Vega J.M., Montero-Cabrera L.A., Noheda-Marin P., Ruíz-García J.A., Yovani Marrero-PonceFuentes:googlescopusComparative analysis of crispr-cas systems in vibrio and photobacterium genomes of high influence in aquaculture production
ArticleAbstract: Clustered Regularly Interspaced Short Palindromic Repeats (CRISPRs), together with cas genes, constiPalabras claves:Aquaculture, Bioinformatic, CRISPR-CAS, Phagotherapy, VibrionaceaeAutores:Alvarado Y.J., Antequera L., Arcos D., Castro A., Centanaro P., Fernández-Materán F.V., González-Paz L.A., Joan Vera-Villalobos, José Luis Paz, Lossada C.A., Luis S. Moncayo, Parra A.E., Parra M.M., Pérez A.E., Romero F.Fuentes:scopusComparative study of SARS-CoV-2 infection in different cell types: Biophysical-computational approach to the role of potential receptors
ArticleAbstract: Cellular susceptibility to SARS-CoV-2 infection in the respiratory tract has been associated with thPalabras claves:Cell lines, Cell susceptibility, docking, Macromolecular crowding, Viral spikeAutores:Alvarado M.J., Alvarado Y.J., Fernando Javier Torres, González-Paz L.A., Hurtado-León M.L., Jeffreys L.N., Joan R. Vera V., Joan Vera-Villalobos, José Luis Paz, Loroño M.A., Lossada C.A.Fuentes:googlescopusComparative study of the interaction of ivermectin with proteins of interest associated with SARS-CoV-2: A computational and biophysical approach
ArticleAbstract: The SARS-CoV-2 pandemic has accelerated the study of existing drugs. The mixture of homologs calledPalabras claves:Avermectin, covid-19, Ivermectin, Molecular docking, Molecular dynamic, SARS-COV-2Autores:Alvarado Y.J., Fernández-Materán F.V., González-Paz L.A., Hurtado-León M.L., Jeffreys L.N., Joan R. Vera V., Joan Vera-Villalobos, José Luis Paz, Loroño M.A., Lossada C.A.Fuentes:googlescopusComparison of the molecular coupling of the PLX4032 drug and the RNP CRISPR/CPF1 biopharmaceitical targeted to the metastatic melanoma type BRAF-V600E
OtherAbstract:Palabras claves:Autores:Alvarado Y.J., Bastidas M., González-Paz L.A., Lossada C.A., Luis S. Moncayo, Parra M.M., Pérez A.E., Sierra C.Fuentes:scopusAtom-based 2D quadratic indices in drug discovery of novel tyrosinase inhibitors: Results of in silico studies supported by experimental results
ArticleAbstract: Herein we present results of QSAR studies of tyrosinase inhibitors employing one of the atom-based TPalabras claves:Atom-based quadratic indices, Diterpenoid alkaloid, LDA-Based QSAR Model, Ligand-based virtual screening, ToMoCoMD-CARDD softwareAutores:Alvarado Y.J., Ather A., Gerardo M. Casañola-Martin, Khan M.T.H., Rotondo R., Sultankhodzhaev M.N., Torrens F., Yovani Marrero-PonceFuentes:scopus