- Results of molecular docking studies and physiochemical properties of the hit compounds from Chembridge and ZINC database.
| S. No | Compound ID | Docking score (S) | Binding energy (kcal/mol) | Binding Affinity (kcal/mol) | Physiochemical properties | ||||
|---|---|---|---|---|---|---|---|---|---|
| Mol. weight | Log P | Donor | Acceptor | Log S | |||||
| 1 | ZINC72027118 | -7.43 | -13.81 | -5.66 | 364.405 | 4.74 | 1 | 4 | -5.59 |
| 2 | ZINC06893293 | -9.65 | -18.82 | -7.24 | 400.455 | 2.03 | 1 | 5 | -3.82 |
| 3 | ZINC78871949 | -9.56 | -18.36 | -7.05 | 390.487 | 3.45 | 2 | 3 | -5.63 |
| 4 | ZINC10271817 | -9.76 | -17.34 | -7.30 | 469.494 | 0.43 | 4 | 7 | -4.14 |
| 5 | ZINC28082519 | -8.26 | -16.07 | -6.56 | 388.448 | 2.61 | 2 | 5 | -3.57 |
| 6 | ZINC04543426 | -8.59 | -26.06 | -7.94 | 404.415 | 0.75 | 2 | 5 | -3.35 |
| 7 | ZINC72014953 | -9.05 | -22.35 | -6.72 | 428.439 | 5.14 | 1 | 5 | -5.74 |
| 8 | ZINC79193975 | -11.12 | -19.24 | -8.12 | 487.505 | 1.15 | 5 | 9 | -2.82 |
| 9 | ChemBridge14695864 | -9.21 | -27.59 | -7.83 | 381.411 | 2.27 | 2 | 4 | -5.11 |
| 10 | ChemBridge16586658 | -8.75 | -23.02 | -8.12 | 407.514 | 3.19 | 2 | 4 | -4.62 |
| 11 | ChemBridge16610636 | -9.30 | -23.41 | -7.73 | 448.485 | 5.10 | 2 | 4 | -4.55 |
| 12 | ChemBridge17115705 | -11.05 | -19.28 | -7.27 | 474.557 | 4.27 | 2 | 5 | -6.39 |
| 13 | ChemBridge18573235 | -10.08 | -23.57 | -8.05 | 448.947 | 3.74 | 2 | 6 | -4.36 |
| 14 | ChemBridge31483125 | -8.18 | -12.49 | -5.49 | 340.427 | 2.43 | 2 | 5 | -1.98 |
| 15 | ChemBridge32351948 | -7.86 | -15.72 | -5.58 | 398.507 | 2.27 | 2 | 5 | -2.84 |
| 16 | ChemBridge36158778 | -7.41 | -15.17 | -7.44 | 312.353 | 2.71 | 2 | 5 | -3.42 |
| 17 | ChemBridge39229227 | -8.35 | -21.83 | -6.28 | 422.533 | 3.19 | 1 | 5 | -2.66 |
| 18 | ChemBridge46500603 | -8.53 | -18.75 | -5.99 | 351.410 | 2.83 | 1 | 6 | -2.85 |
| 19 | ChemBridge58982400 | -7.47 | -18.30 | -6.42 | 401.551 | 2.63 | 2 | 5 | -2.52 |
| 20 | ChemBridge78620441 | -8.25 | -19.03 | -6.00 | 386.492 | 1.46 | 4 | 6 | -2.41 |
| 21 | ChemBridge80485459 | -8.07 | -17.54 | -5.40 | 405.502 | 3.69 | 1 | 5 | -2.84 |
| 22 | ChemBridge83081330 | -7.96 | -21.91 | -8.06 | 383.488 | 4.05 | 1 | 4 | -3.69 |