Exploring the inhibitory potential of Saussurea costus and Saussurea involucrata phytoconstituents against the Spike glycoprotein receptor binding domain of SARS-CoV-2 Delta (B.1.617.2) variant and the main protease (Mpro) as therapeutic candidates, using Molecular docking, DFT, and ADME/Tox studies
Selma Houchi, Zakia Messasma
Topics & Concepts
ChemistryStereochemistryLipinski's rule of fiveProtein Data Bank (RCSB PDB)RutinProteaseDocking (animal)ProteasesPhytochemicalEnzymeBiochemistryIn silicoGeneNursingMedicineAntioxidantComputational Drug Discovery MethodsEssential Oils and Antimicrobial ActivityMedicinal Plant Research