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Classical QSAR and docking simulation of 4-pyridone derivatives for their antimalarial activity
ArticleAbstract: In this work, the minimum energy structures of 22 4-pyridone derivatives have been optimized at DensPalabras claves:Computational study, DFT, Molecular descriptors, Nitrogen compoundsAutores:Alcázar J.J., Flores-Sumoza M., Jose R. Mora, Lezama J., Marquez E.A., Puello-Polo E.Fuentes:googlescopusComputational 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:scopusMolecular 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:googlescopusModelling the anti-methicillin-resistant staphylococcus aureus (MRSA) activity of cannabinoids: A QSAR and docking study
ArticleAbstract: Twenty-four cannabinoids active against MRSA SA1199B and XU212 were optimized at WB97XD/6-31G(d,p),Palabras claves:Anti-MRSA, Cannabinoids, DFT, Molecular docking, QSARAutores:Cortés E., Jose R. Mora, Marquez E.A.Fuentes:googlescopus