Table 6.
Docking results of the designed ligands (L1-L20) and control.
| Sl.No. | Compd No. | Binding Energy (kcal/mol) | Inhibition Constant (nM) |
|---|---|---|---|
| 1 | L1 | -7.98 | 1420 |
| 2 | L2 | -8.42 | 667.48 |
| 3 | L3 | -8.49 | 598.76 |
| 4 | L4 | -8.62 | 483.78 |
| 5 | L5 | -8.25 | 900.61 |
| 6 | L6 | -8.17 | 1020 |
| 7 | L7 | -8.76 | 378.34 |
| 8 | L8 | -8.52 | 570.19 |
| 9 | L9 | -8.50 | 589.73 |
| 10 | L10 | -8.81 | 349.00 |
| 11 | L11 | -8.77 | 375.00 |
| 12 | L12 | -8.30 | 820.54 |
| 13 | L13 | -8.33 | 780.60 |
| 14 | L14 | -8.2 | 976.69 |
| 15 | L15 | -8.27 | 868.09 |
| 16 | L16 | -8.15 | 1060 |
| 17 | L17 | -8.62 | 478.72 |
| 18 | L18 | -8.04 | 1290 |
| 19 | L19 | -8.35 | 757.89 |
| 20 | L20 | -8.41 | 681.61 |
| 21 | Control | -8.77 | 372.57 |