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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 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:scopusComputational 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:googlescopusIn Silico Searching for Alternative Lead Compounds to Treat Type 2 Diabetes through a QSAR and Molecular Dynamics Study
ArticleAbstract: Free fatty acid receptor 1 (FFA1) stimulates insulin secretion in pancreatic β-cells. An advantage oPalabras claves:Agonits of FFA1, Free fatty acid receptor 1, Molecular docking, molecular dynamics, Type 2 DiabetesAutores:José Luis Paz, Jose R. Mora, Kaunas R., Luis Calle, Marquez E.A., Nicolás Cabrera, Sebastian CuestaFuentes:scopusIn silico screening of the drugbank database to search for possible drugs against sars-cov-2
ArticleAbstract: Coronavirus desease 2019 (COVID-19) is responsible for more than 1.80 M deaths worldwide. A QuantitaPalabras claves:Docking analysis, DrugBank, molecular dynamics, QSAR, SARS-COV-2Autores:Jose R. Mora, Marquez E.A., Sebastian CuestaFuentes:googlescopusStudy 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: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: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:googlescopus