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Article(6)
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Molecules(2)
Antibiotics(1)
Crystals(1)
Medicinal Chemistry Research(1)
SAR and QSAR in Environmental Research(1)
Molecular 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:googlescopusIn 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:googlescopusModeling the antileukemia activity of ellipticine-related compounds: QSAR and molecular docking study
ArticleAbstract: The antileukemia cancer activity of organic compounds analogous to ellipticine representes a criticaPalabras claves:Cáncer, Leukemia, Molecular descriptors, molecular modeling, QSARAutores:Flores-Morales V., Insuasty D., Jose R. Mora, Luis Calle, Marquez E.A.Fuentes:scopusModelling 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 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: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:scopus