Quantitative structure-activity relationships, molecular docking and molecular dynamics simulations reveal drug repurposing candidates as potent SARS-CoV-2 main protease inhibitors
Anacleto Silva de Souza, Robson Francisco de Souza, Cristiane Rodrigues Guzzo
Abstract
. Our results will contribute to future investigations of novel chemical scaffolds and the discovery of novel hits in high-throughput screening as potential anti-SARS-CoV-2 properties.Communicated by Ramaswamy H. Sarma.
Topics & Concepts
ChemistryQuantitative structure–activity relationshipPharmacophoreMolecular dynamicsMolecular mechanicsDocking (animal)Virtual screeningStereochemistryComputational biologyComputational chemistryBiologyMedicineNursingComputational Drug Discovery MethodsSARS-CoV-2 and COVID-19 ResearchSynthesis and biological activity