Structure-activity relationship (SAR) and molecular dynamics study of withaferin-A fragment derivatives as potential therapeutic lead against main protease (Mpro) of SARS-CoV-2
Arabinda Ghosh, Monoswi Chakraborty, Anshuman Chandra, Mohamad Parvez Alam
Topics & Concepts
Withaferin AWithania somniferaPharmacophoreADMEChemistryIn silicoDocking (animal)Small moleculeStereochemistryProteaseCombinatorial chemistryComputational biologyPharmacologyBiochemistryBiologyEnzymeIn vitroMedicinePathologyNursingGeneAlternative medicinePhytochemicals and Medicinal PlantsComputational Drug Discovery MethodsSARS-CoV-2 and COVID-19 Research