Molecular docking, validation, dynamics simulations, and pharmacokinetic prediction of natural compounds against the SARS-CoV-2 main-protease
C. Shivanika, Deepak Kumar S., V. Ragunathan, Pawan Tiwari, A. Sumitha, Parthiban Brindha Devi
Abstract
clinical trials.Communicated by Ramaswamy H. Sarma.
Topics & Concepts
AutoDockProtein Data Bank (RCSB PDB)ChemistryDocking (animal)ProteaseLipinski's rule of fiveActive siteStereochemistryMolecular dynamicsEnzymeBiochemistryComputational chemistryIn silicoNursingMedicineGeneComputational Drug Discovery MethodsSynthesis and biological activityPharmacological Effects of Natural Compounds