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Computational study of the binding mode, action mechanism and potency of pregabalin through molecular docking and quantum mechanical descriptors
ArticleAbstract: In the present study, we performed a computational study to gain insights on the binding mode and hiPalabras claves:Gabapentin, Molecular docking, Pregabalin, R-pregabalin, Voltage-gated calcium channelsAutores:Belhassan A., Gerli L., Lorena Maribel Meneses-Olmedo, Lorena Meneses, Mendoza-Huizar L.H., Muñoz C. P., Salgado Moran G., Sebastián Cuesta HoyosFuentes:googlescopusA computational study of steviol and its suggested anticancer activity. A DFT and docking study
ArticleAbstract: In the present, study we analyzed the electronic properties of Steviol, the Stevia rebaudiana metaboPalabras claves:Acceptor-donor, Antiapoptotic, BCL-2, DFT, STEVIOLAutores:Belhassan A., Gerli L., Lorena Maribel Meneses-Olmedo, Mendoza-Huizar L.H., Muñoz P., Salgado G., Sebastian CuestaFuentes:googlescopusInsights on the mechanism, reactivity and selectivity of fructose and tagatose dehydration into 5-hydroxymethylfurfural: A DFT study
ArticleAbstract: In this study, a computational DFT study was performed to propose a new acid catalyzed mechanism toPalabras claves:BIOMASS, Force quantum descriptor, fructose, Tagatose, TautomerizationAutores:Cardona Villada W., Gerli L., Lorena Maribel Meneses-Olmedo, Mendoza-Huizar L.H., Salgado Moran G., Sebastián Cuesta HoyosFuentes:scopusMolecular docking and molecular dynamics studies of sars-cov-2 inhibitors: Crocin, digitoxigenin, beta-eudesmol and favipiravir: Comparative study
ArticleAbstract: In this study, Crocin, Digitoxigenin, Beta-Eudesmol, and Favipiravir were docked in the active sitePalabras claves:Beta-Eudesmol, Crocin, Digitoxigenin, Favipiravir, SARS-COV-2Autores:Belhassan A., Bouachrine M., Carlos P.F., Jose R. Mora, Lakhlifi T., Lorena G.C., Mendoza-Huizar L.H., Morán G.S., Sebastian CuestaFuentes:googlescopusTHEORETICAL INVESTIGATION of the MOLECULAR STRUCTURE and MOLECULAR DOCKING of ETORICOXIB
ArticleAbstract: In this work, a computational chemical study of Etoricoxib was carried out at the X/6311G(d,p) (wherPalabras claves:activity, COX-2, DFT, docking, EtoricoxibAutores:Cardona Villada W., Gerli L., Lorena Maribel Meneses-Olmedo, Mendoza-Huizar L.H., Sadasivam K., Salgado Moran G., Sebastián Cuesta HoyosFuentes:scopus