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Computational Molecular Modeling of Pin1 Inhibition Activity of Quinazoline, Benzophenone, and Pyrimidine Derivatives
ArticleAbstract: Pin1 (peptidyl-prolyl cis-trans isomerase NIMA-interacting 1) is directly involved in cancer cell-cyPalabras claves:Autores:Jose R. Mora, Marquez E.A., Nicolás CabreraFuentes:scopusTheoretical study of the adsorption process of antimalarial drugs into acrylamide-base hydrogel model using DFT methods: The first approach to the rational design of a controlled drug delivery system
ArticleAbstract: The interaction between three widely used antimalarial drugs chloroquine, primaquine and amodiaquinePalabras claves:Binding energy, Computational modeling, Drug-delivery system, Hydrogel, Hydrogen bond, Plasmodium falciparumAutores:Cortés E., De Moya A., Jose R. Mora, Marquez E.A., Puello-Polo E., Rangel N., Trilleras J.Fuentes: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:googlescopusQSAR Studies, Molecular Docking, Molecular Dynamics, Synthesis, and Biological Evaluation of Novel Quinolinone-Based Thiosemicarbazones against Mycobacterium tuberculosis
ArticleAbstract: In this study, a series of novel quinolinone-based thiosemicarbazones were designed in silico and thPalabras claves:docking, molecular dynamics and cytotoxicity, Mycobacterium tuberculosis, QSAR, quinolinone, thiosemicarbazoneAutores:Abonia R., Bernal A., Coneo A., Insuasty A., Insuasty B., Insuasty D., José Luis Paz, Jose R. Mora, Marquez E.A., Puerto G., Quiroga J., Rubio V., Sebastian Cuesta, Valencia J., Vasquez L., Vidal O.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