Chemical-informatics approach to COVID-19 drug discovery: Monte Carlo based QSAR, virtual screening and molecular docking study of some <i>in-house</i> molecules as papain-like protease (PLpro) inhibitors
Sk. Abdul Amin, Kalyan Ghosh, Shovanlal Gayen, Tarun Jha
Abstract
molecules that could be effective against putative target SARS-CoV PLpro and (c) finally validation of hits through receptor-ligand interaction analysis. This approach could be used to aid in the process of COVID-19 drug discovery. It will introduce key concepts, set the stage for QSAR based screening of active molecules against putative SARS-CoV-2 PLpro enzyme. Moreover, the QSAR models reported here would be of further use to screen large database. This study will assume that the reader is approaching the field of QSAR and molecular docking based drug discovery against SARS-CoV-2 PLpro with little prior knowledge.Communicated by Ramaswamy H. Sarma.
Topics & Concepts
Virtual screeningCoronavirus disease 2019 (COVID-19)Docking (animal)Drug discoveryPapainComputational biologyMonte Carlo methodInformaticsSevere acute respiratory syndrome coronavirus 2 (SARS-CoV-2)2019-20 coronavirus outbreakChemistryBioinformaticsMedicineBiologyVirologyEngineeringBiochemistryMathematicsEnzymePathologyElectrical engineeringNursingOutbreakInfectious disease (medical specialty)DiseaseStatisticsComputational Drug Discovery MethodsDiverse Scientific Research Studies