Table 12.  Best docking poses of human and viral target proteins with selected WS phytoconstituents.
Ligands  AutoDock v4.2.6  AutoDock vina  iGEMDOCK v2.1
12.1. Best docking poses of WS phytoconstituents with human ACE2 receptor (PDB ID: 1O8A) in comparison to the FDA approved standard reference drugs (Arbidol and Losartan)
Withaferin A
Withanolide A
Withanolide B
Withanolide D
Withanolide E
Withanone
Viscosalactone B
Anaferine
Withasomnine
Arbidol
Losartan
12.2. Best docking poses of WS phytoconstituents with SARS-CoV spike glycoprotein (PDB ID: 5WRG) in comparison to the FDA approved standard reference drugs (Arbidol and Hydroxychloroquine)
Withaferin A
Withanolide A
Withanolide B
Withanolide D
Withanolide E
Withanone
Viscosalactone B
Anaferine
Withasomnine
Arbidol
Hydroxychloroquine
12.3. Best docking poses of WS phytoconstituents with SARS-CoV-2 spike glycoprotein (PDB ID: 6VXX) in comparison to FDA approved standard reference drugs (Arbidol and Hydroxychloroquine)
Withaferin A
Withanolide A
Withanolide B
Withanolide D
Withanolide E
Withanone
Viscosalactone B
Anaferine
Withasomnine
Arbidol
Hydroxychloroquine
12.4. Best docking poses of WS phytoconstituents with papain like protease of SARS-CoV-2 (PDB ID: 6W9C) in comparison to the FDA approved standard reference drugs (Procainamide and Cinacalcet)
Withaferin A
Withanolide A
Withanolide B
Withanolide D
Withanolide E
Withanone
Viscosalactone B
Anaferine
Withasomnine
Procainamide
Cinacalcet
12.5. Best docking poses of WS phytoconstituents with SARS-CoV main protease/3CL-pro (PBB ID: 1P9U) in comparison to the FDA approved standard reference drugs (Oberadilol and Poziotinib)
Withaferin A
Withanolide A
Withanolide B
Withanolide D
Withanolide E
Withanone
Viscosalactone B
Anaferine
Withasomnine
Oberadilol
Poziotinib
12.6. Best docking poses of WS phytoconstituents with SARS-CoV-2 main protease/3CL-pro (PDB ID: 6LU7) in comparison to the FDA approved standard reference drugs (Oberadilol and Poziotinib)
Withaferin A
Withanolide A
Withanolide B
Withanolide D
Withanolide E
Withanone
Viscosalactone B
Anaferine
Withasomnine
Oberadilol
Poziotinib
12.7. Best docking poses of WS phytoconstituents with Nsp-10/Nsp-16 complex from SARS-CoV-2 (PDB ID: 6W75) in comparison to the FDA approved standard reference drugs (Losartan and Hydroxychloroquine)
Withaferin A
Withanolide A
Withanolide B
Withanolide D
Withanolide E
Withanone
Viscosalactone B
Anaferine
Withasomnine
Losartan
Hydroxychloroquine