Structure-Based Virtual Screening to Discover Potential Lead Molecules for the SARS-CoV-2 Main Protease
Anuj Gahlawat, Navneet Kumar, Rajender Kumar, Hardeep Sandhu, Inder Pal Singh, Saranjit Singh, Anders Sjöstedt, Prabha Garg
Abstract
active site and also offers direction for further lead optimization and rational drug design.
Topics & Concepts
Virtual screeningProteaseCatalytic triadComputational biologyActive sitePoint mutationProteasesCysteine proteaseMutationBiologyCoronavirusChemistryDrug discoveryCoronavirus disease 2019 (COVID-19)VirologyEnzymeGeneticsBiochemistryGeneMedicineInfectious disease (medical specialty)DiseasePathologyComputational Drug Discovery MethodsSARS-CoV-2 and COVID-19 ResearchRNA and protein synthesis mechanisms