Table 4.
Drug like properties and molecular docking analyses of the selected ten top-ranked compounds.
| Ligands | Binding energy (kcal/Mol) | RMSD value | M. weight (g/Mol) | A-Log P value | Water solubility (logS) | H-Bond acceptor | H-Bond donor | Interacting residues | Lipinski rule |
|---|---|---|---|---|---|---|---|---|---|
| ZINC222731806 | -8.8 | 2.284 | 473.38 | 4.29 | -3.182 | 8 | 3 | Cys44, Gln192, Pro168, Arg188, Gln189, Thr190, Cys145, Glu166, Asn142, Phe140, Met165, His41 | Accepted |
| ZINC077293241 | -8.1 | 2.247 | 552.00 | 2.34 | -3.419 | 8 | 4 | Met165, His41, Gln189, Glu166, Pro168, Asn142, Ser144, Cys145 | Accepted |
| ZINC014880001 | -8 | 2.207 | 528.54 | 6.58 | -4.341 | 2 | 2 | Cys145, Glu166, Met165, Gln189, Pro168, Arg188 | Rejected |
| ZINC003830427 | -8 | 2.074 | 542.58 | -0.92 | -3.133 | 12 | 4 | Glu166, Leu167, Pro168, Gln189, Cys44 | Rejected |
| ZINC030731133 | -7.9 | 2.32 | 475.49 | -0.58 | -2.351 | 9 | 4 | Asp187, Arg188, Gln189, Glu166, Cys44, His41, Asn142 | Accepted |
| ZINC003932831 | -7.8 | 1.815 | 6.58 | -4.341 | 2 | 2 | Asp187, Arg188, Gln189, Cys44, His41, Met49, Glu166, Met165, Pro168 | Rejected | |
| ZINC003816514 | -7.7 | 2.812 | 500.48 | 5.73 | -3.766 | 3 | 2 | Glu166, Met165, Pro168, Gln192, Thr190, Arg188, Gln189, Met49, Asn142, Leu141 | Accepted |
| ZINC004245650 | -7.6 | 1.252 | 408.40 | -0.34 | -2.412 | 9 | 2 | Met49, Gln189, Cys44 | Accepted |
| ZINC000057255 | -7.5 | 0.306 | 318.35 | 0.58 | -3.513 | 4 | 3 | His164, Met165, Glu166, Gln189, His41, Met49, Cys44, Arg188 | Accepted |
| ZINC011592639 | -7.5 | 0.555 | 363.40 | 0.15 | -3.082 | 6 | 4 | His163, Met165, Glu166, Asn142, His41, Asp187 | Accepted |