Table 3.
Docking analysis of top 10 compounds and comparison with known drug.
| S. no. | Name of compounds | Binding energya (kcal/mol) | Kib (μM) |
|---|---|---|---|
| 1 | ZINC06823429 | –11.36 | 4.74 |
| 2 | ZINC95421501 | –11.29 | 5.31 |
| 3 | ZINC95421070 | –11.26 | 5.54 |
| 4 | ZINC95421502 | –11.16 | 6.59 |
| 5 | ZINC04967864 | –11.02 | 8.30 |
| 6 | ZINC97084836 | –10.71 | 14.21 |
| 7 | ZINC72152243 | –10.67 | 15.03 |
| 8 | ZINC84976927 | –10.65 | 15.62 |
| 9 | 19-Norandrostenedione | –10.47 | 21.05 |
| 10 | ZINC95975458 | –10.43 | 22.57 |
| 11 | Standard drug PF-543 | –9.90 | 55.04 |
a
Calculated free energy of binding (ΔG) in kcal/mol.
b
Calculated inhibition constant Ki from AutoDock Tools 4.2.