Pinpointing the potential hits for hindering interaction of SARS-CoV-2 S-protein with ACE2 from the pool of antiviral phytochemicals utilizing molecular docking and molecular dynamics (MD) simulations
Chirag Patel, Dweipayan Goswami, Dharmesh G. Jaiswal, Robin M. Parmar, Hitesh Solanki, Himanshu A. Pandya
Topics & Concepts
Docking (animal)Withania somniferaVirtual screeningBiologyPharmacophoreComputational biologyChemistryMacromolecular dockingBiochemistryAutoDockLipinski's rule of fiveIn silicoProtein Data Bank (RCSB PDB)PathologyGeneNursingAlternative medicineMedicineComputational Drug Discovery MethodsSARS-CoV-2 and COVID-19 ResearchPhytochemicals and Medicinal Plants