Binding free energies of inhibitor-protein complexes and the different energy contributions.
| No. | ΔEELE (kcal mol−1) | ΔEVDW (kcal mol−1) | ΔGgas (kcal mol−1) | ΔGGB (kcal mol−1) | ΔGSA (kcal mol−1) | ΔGsol (kcal mol−1) | ΔGbind (kcal mol−1) | pIC50 (predicted) | Docking score |
|---|---|---|---|---|---|---|---|---|---|
| 13 | −36.3352 | −23.5881 | −59.9233 | 39.8916 | −4.6625 | 35.2291 | −24.6943 | 7.398 | 6.9737 |
| D1 | −40.2932 | −26.6170 | −66.9102 | 40.2745 | −5.4155 | 34.8590 | −32.0512 | 7.845 | 8.4487 |
| D3 | −36.9914 | −24.3826 | −61.3740 | 37.4548 | −4.8269 | 32.6279 | −28.7461 | 7.787 | 8.2162 |
| D8 | −40.2643 | −26.3763 | −66.6405 | 40.1342 | −4.8613 | 35.2729 | −31.3676 | 7.820 | 8.2472 |