Binding and inhibitory effect of ravidasvir on 3CL <sup>pro</sup> of SARS-CoV‐2: a molecular docking, molecular dynamics and MM/PBSA approach
Krishnendu Bera
Abstract
studies suggesting ravidasvir might be a potential lead molecule against SARS-CoV-2 for further optimization and drug development to combat the life-threatening COVID-19 pandemic.Communicated by Ramaswamy H. Sarma.
Topics & Concepts
Molecular dynamicsIn silicoDrug repositioningProteaseDocking (animal)ChemistryDrugDrug discoveryDrug developmentComputational biologyPharmacologyBiochemistryEnzymeBiologyComputational chemistryMedicineNursingGeneComputational Drug Discovery MethodsSARS-CoV-2 and COVID-19 ResearchProtein Structure and Dynamics