Finding potent inhibitors against SARS-CoV-2 main protease through virtual screening, ADMET, and molecular dynamics simulation studies
Rajarshi Roy, Md Fulbabu Sk, Nisha Amarnath Jonniya, Sayan Poddar, Parimal Kar
Abstract
-ligand association. This new compound may have great potential as a lead molecule to develop a new antiviral drug to fight against COVID-19.Communicated by Ramaswamy H. Sarma.
Topics & Concepts
Virtual screeningMolecular dynamicsSevere acute respiratory syndrome coronavirus 2 (SARS-CoV-2)ProteaseCoronavirus disease 2019 (COVID-19)Computational biologyMolecular diagnosticsVirologyChemistryBiologyMedicineBioinformaticsEnzymeBiochemistryInfectious disease (medical specialty)PathologyComputational chemistryDiseaseComputational Drug Discovery MethodsProtein Structure and Dynamicsthermodynamics and calorimetric analyses