Identification of 1,2,3-triazole-phthalimide derivatives as potential drugs against COVID-19: a virtual screening, docking and molecular dynamic study
Vanderlan Nogueira Holanda, Elton Marlon de Araújo Lima, Welson Vicente da Silva, Rafael Trindade Maia, Rafael de Lima Medeiros, Arabinda Ghosh, Vera Lúcia de Menezes Lima, Regina Célia Bressan Queiroz de Figueiredo
Abstract
exhibited excellent interaction values and inhibitory potential against SAR-Cov-2 main protease and viral nucleocapsid proteins, suggesting this derivative as a potent antiviral for the treatment and/or prophylaxis of COVID-19.Communicated by Ramaswamy H. Sarma.
Topics & Concepts
Lipinski's rule of fiveIn silicoChemistryDocking (animal)PhthalimideVirtual screeningMolecular dynamicsAutoDockCombinatorial chemistryTriazoleComputational chemistryStereochemistryBiochemistryOrganic chemistryMedicineGeneNursingSARS-CoV-2 and COVID-19 ResearchComputational Drug Discovery MethodsCOVID-19 Clinical Research Studies