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Computational molecular modelling of N-cinnamoyl and hydroxycinnamoyl amides as potential α-glucosidase inhibitors
ArticleAbstract: In the present work, a molecular modelling has been performed on a total of 17 cinnamic acids, derivPalabras claves:3D-QSAR, Computational Modelling, DFT, Multi-linear algebraic maps, α-Glucosidases inhibitionAutores:Jose R. Mora, Luis Calle, Marquez E.A.Fuentes:scopusEffect of the nucleophile’s nature on chloroacetanilide herbicides cleavage reaction mechanism. A dft study
ArticleAbstract: In this study, the degradation mechanism of chloroacetanilide herbicides in the presence of four difPalabras claves:Chloroacetanilide herbicides, DFT calculations, Electronic flux, Nucleophilic substitution, Reaction forceAutores:Fernando Javier Torres, José Luis Paz, Jose R. Mora, Luis Rincon, Marquez E.A., Sebastian CuestaFuentes:googlescopusMolecular modeling studies of bromopyrrole alkaloids as potential antimalarial compounds: a DFT approach
ArticleAbstract: The World Health Organization has reported about 214 million new cases of malaria with about 438,000Palabras claves:Antimalarial, Computational study, DFT, HOMO, Nitrogen compounds, QSARAutores:Flores M.C., Jose R. Mora, Marquez E.A.Fuentes:googlescopusNew insight into the chloroacetanilide herbicide degradation mechanism through a nucleophilic attack of hydrogen sulfide
ArticleAbstract: The nucleophilic attack of hydrogen sulfide (HS−) on six different chloroacetanilide herbicides wasPalabras claves:Computational modeling, density functional theory, herbicides, reaction mechanism, Transition stateAutores:Cristian Cervantes, Jose R. Mora, Marquez E.A.Fuentes:scopusSearching glycolate oxidase inhibitors based on QSAR, molecular docking, and molecular dynamic simulation approaches
ArticleAbstract: Primary hyperoxaluria type 1 (PHT1) treatment is mainly focused on inhibiting the enzyme glycolate oPalabras claves:Autores:Ernesto Contreras-Torres, José Luis Paz, Jose R. Mora, Marquez E.A., Nicolás Cabrera, Noel Perez, Patricio Javier Espinoza-Montero, Sebastian Cuesta, Yovani Marrero-PonceFuentes:googlescopusQSAR and molecular docking modelling of anti-leishmanial activities of organic selenium and tellurium compounds
ArticleAbstract: Leishmaniasis affects mainly rural areas and the poorest people in the world. A computational studyPalabras claves:Docking analysis, leishmaniasis, organic selenium compounds, protozoan parasites, QSARAutores:Cortés E., Flores-Morales V., Jose R. Mora, Luis Calle, Marquez E.A., Nicolás CabreraFuentes:scopusStudy of potential inhibition of the estrogen receptor α by cannabinoids using an in silico approach: Agonist vs antagonist mechanism
ArticleAbstract: Breast cancer is the main cancer type with more than 2.2 million cases in 2020, and is the principalPalabras claves:Cannabinoids, Drug Discovery, Estrogen receptor alpha, Molecular modelling, Structure-activity relationshipAutores:Cortés E., Flores-Sumoza M., José Luis Paz, Jose R. Mora, Marquez E.A., Rocha-Roa C., Sebastian CuestaFuentes:googlescopusSynthesis, In Vitro, and In Silico Analysis of the Antioxidative Activity of Dapsone Imine Derivatives
ArticleAbstract: Dapsone (DDS) is an antibacterial drug with well-known antioxidant properties. However, the antioxidPalabras claves:antioxidant in vitro, dapsone imines, dapsone-derivativesAutores:Avelar M., Flores-Morales V., Guzmán-Ávila R., Jose R. Mora, Marquez E.A., Rivera-Islas J., Rivera-Leyva J.C.Fuentes:googlescopus