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Drugs Repurposing Using QSAR, Docking and Molecular Dynamics for Possible Inhibitors of the SARS-CoV-2 Mpro Protease
ArticleAbstract: Wuhan, China was the epicenter of the first zoonotic transmission of the severe acute respiratory syPalabras claves:covid-19, Drugs repurposing, molecular dynamics, QSAR, SARS-CoV-2Autores:Alejandro Cabrera-Andrade, Andrés López-Cortés, Eduardo Tejera, Munteanu C.R., Yunierkis Perez-CastilloFuentes:googlescopusComputational modeling predicts potential effects of the herbal infusion “horchata” against COVID-19
ArticleAbstract: Bioactive plant-derived molecules have emerged as therapeutic alternatives in the fight against thePalabras claves:covid-19, docking, Gene Ontology, Herbal infusion, Horchata infusion, molecular dynamics, SARS-CoV-2Autores:Ana Lucía Noboa, Eduardo Tejera, Giampieri F., Gisselle Toscano, José M. Alvarez-Suarez, Valeria Ochoa-Herrera, Yunierkis Perez-CastilloFuentes:googlescopusMolecular dynamics and docking simulations as a proof of high flexibility in E. coli FabH and its relevance for accurate inhibitor modeling
ArticleAbstract: Bacterial β-ketoacyl-acyl carrier protein synthase III (FabH) has become an attractive target for thPalabras claves:FabH, molecular docking, molecular dynamics, Multiple receptor conformations dockingAutores:Froeyen M., Nowé A., Pérez M.A.C., Yunierkis Perez-CastilloFuentes:googlescopusSARS-CoV-2, an evolutionary perspective of interaction with human ACE2 reveals undiscovered amino acids necessary for complex stability
ArticleAbstract: The emergence of SARS-CoV-2 has resulted in nearly 1,280,000 infections and 73,000 deaths globally sPalabras claves:ACE2, CORONAVIRUS, molecular dynamics, positive selection, purifying selection, SARS-CoV-2, Spike proteinAutores:Claire Muslin, Justin Yeager, Vinicio Danilo Armijos-Jaramillo, Yunierkis Perez-CastilloFuentes:googlescopusComputational Investigation of the Potential Antileishmanial Mechanism of the Nitroindazole Derivative VATR131
ArticleAbstract: Background: Neglected tropical diseases (NTDs) significantly impact global health, particularly affePalabras claves:Leishmanicidal activity, molecular docking, molecular dynamics, neglected tropical disease, nitroindazoleAutores:Aliuska Morales-Helguera, Arán V.J., Mollineda-Diogo N., Norberto Sánchez-Cruz, Omar Casanova-Alvarez, Reinaldo Molina-Ruiz, Yendrek Velasquez-López, Yunierkis Perez-CastilloFuentes:scopusSalicylic Acid Derivatives as Antifungal Agents: Synthesis, In Vitro Evaluation, and Molecular Modeling
ArticleAbstract: A series of twenty-five salicylic acid derivatives was synthesized and structurally characterized byPalabras claves:Acetylsalicylic acid, Antifungal activity, antimicrobial activity, MM-PBSA calculations, molecular dynamics, multitarget drugs, Natural product, salicylamides, salicylates, SynthesisAutores:Alves D.d.N., Ana Júlia de Morais Santos Oliveira, Marcelo Cavalcante Duarte, Ricardo Dias de Castro, Sousa D.P.D., Yunierkis Perez-CastilloFuentes:scopus