Table 6.
Calculated the relative terms for change in enthalpy, entropy and binding free energy of difference in drug, target protein and drug-target complex of both systems using MM-GBSA method at 100 ns simulations time.
| Energy component | Complex of ZINC20601870 with main protease of SARS-CoV-2 | Complex of ZINC00793735 with main protease of SARS-CoV-2 |
|---|---|---|
| Average (kcal/mol) | Average (kcal/mol) | |
| VDWAALS | −38.88 | −40.14 |
| EEL | −9.12 | −9.85 |
| EGB | 28.40 | 28.21 |
| ESURF | −4.61 | −4.74 |
| ΔGgas | −48.0 | −50.0 |
| ΔGsolv | 23.79 | 23.47 |
| ΔHtotal | −24.21 | −26.53 |
| ΔS | −21.54 | −21.97 |
| ΔG | −2.66 | −4.55 |