Table 3 Molecular Docking results of selected ligands and their binding affinity values obtained from both AutoDock and AutoDockVina programs.
S.no | Ligand | Estimated Binding energy (AutoDockVina) (kcal/mol) | Estimated binding energy (AutoDock) (kcal/mol) | Ki (µM) | Ligand efficiency parameter |
|---|---|---|---|---|---|
1 | CID_291096 | −7.3 | −7.42 | 3.87 | 0.34 |
2 | MSID_000725 | −6.8 | −7.06 | 24.09 | 0.37 |
3 | MSID_000733 | −6.9 | −6.04 | 60.83 | 0.32 |
4 | MSID_000738 | −6.8 | −6.26 | 35.52 | 0.31 |
