Combined molecular docking and dynamics simulations studies of natural compounds as potent inhibitors against SARS-CoV-2 main protease
Mebarka Ouassaf, Salah Belaıdı, Samir Chtita, Touhami Lanez, Faizan Abul Qais, Md Amiruddin Hashmi
Abstract
.Communicated by Ramaswamy H. Sarma.
Topics & Concepts
AutoDockChemistryMolecular dynamicsDocking (animal)StereochemistryADMEMyricetinPharmacophoreProteaseIn silicoKaempferolBiochemistryEnzymeComputational chemistryFlavonoidIn vitroNursingAntioxidantMedicineGeneSilymarin and Mushroom PoisoningComputational Drug Discovery MethodsDrug-Induced Hepatotoxicity and Protection