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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: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