Targeting SARS-CoV-2 main protease: structure based virtual screening, in silico ADMET studies and molecular dynamics simulation for identification of potential inhibitors
Ankit Uniyal, Manoj Kumar Mahapatra, Vinod K. Tiwari, Rajat Sandhir, Rajnish Kumar
Abstract
inhibitors to tackle this pandemic.Communicated by Ramaswamy H. Sarma.
Topics & Concepts
In silicoVirtual screeningIdentification (biology)Computational biologySevere acute respiratory syndrome coronavirus 2 (SARS-CoV-2)Molecular dynamicsProteaseCoronavirus disease 2019 (COVID-19)2019-20 coronavirus outbreakBiologyVirologyChemistryGeneticsMedicineEnzymeBiochemistryComputational chemistryGeneBotanyDiseaseOutbreakInfectious disease (medical specialty)PathologyComputational Drug Discovery Methodsthermodynamics and calorimetric analysesSynthesis and biological activity