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Computers in Biology and Medicine(1)
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SAR and QSAR in Environmental Research(1)
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Farmacología y terapéutica(3)
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Modelling 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: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:googlescopusTheoretical 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:googlescopus