Table 3.
Results of molecular docking, interacting residues and binding free energies.
| S.No | Compound Name | Glide G Score (Kcal/mol) | Interacting Residues |
|---|---|---|---|
| 1 | Withanoside II (PubChem CID-101168811) |
−11.30 | Thr-24c, Thr-25c, Thr-26cd, Leu-27b, His-41c,d, Thr-45c, Ser-46cd, Met-49b, Leu-141b, Asn-142c,d, Ser-144c, Cys-145b,His-164c, Met-165b, Glu-166a, Leu-167b, Pro-168b, Gln-189c,d, Thr-190c, Ala-191b, |
| 2 | Withanoside IV (PubChemCID-71312551) |
−11.02 | Thr-25c, Thr-26c,d, Leu-27b, His-41c, Met-49b, Leu-141b,d, Asn-142c, Ser-144c, Cys-145b,His-163c, His-164c, Met-165b, Glu-166a, Leu-167b, Pro-168b, Arg-188a, Gln-189c,d, Thr-190c,d, Ala-191b, Gln-192c,d |
| 3 | Withanoside V (PubChem CID-10700345) |
−8.96 | Thr-24c,d, Thr-25c,d, Thr-26c,d, Leu-27b, His-41c, Cys-44b, Thr-45c, Ser-46c, Met-49b, Leu-50b, Phe-140b, Leu-141b, Asn-142c, Gly-143d, Ser-144c, Cys-145b,His-163c,d, His-164c, Met-165b, Glu-166a,d, Leu-167b, Pro-168b, Arg-188a, Gln-189c, Thr-190c, Ala-191b, Gln-192c |
| 4 | Sitoindoside IX (PubChem CID -189586) |
−8.37 | Thr-24c,d, Thr-25c, Thr-26c,d, Leu-27b, His-41c, Cys-44b, Thr-45c, Ser-46c, Met-49b, Leu-141b, Asn-142c, Gly-143d, Ser-144c, Cys-145b,d, His-163c, His-164c, Met-165b, Glu-166a, Leu-167b, Pro-168b, Arg-188a, Gln-189c, Thr-190c, Ala-191b, Gln-192c |
| 5 | N3 (Control) (PDB ID: 6LU7) |
−8.12 | Leu-27b, His-41c,d, Met-49b, Phe-140b,Leu-141b, Asn-142c, Gly-143d, Ser-144c, Cys-145b, His-163c, His-164c, Met-165b, Glu-166a,d, Leu-167b, Pro-168b, His-172c His-163c Asp-187a, Arg-188a Gln-189c,d, Thr-190c, Ala-191b, Gln-192c |
Superscript: a-Charged Interaction; b-Hydrophobic Interaction; c-Polar Interaction; d-Hydrogen Bond