Table 3.
The binding energies (ΔE), entropies (ΔS), and free energies (ΔG) for the Mpro-DRV/LPV/NFV/RBV/RTV complexes (unit in kJ/mol).
| Complex | ΔEvdw | ΔEele | ΔGGB | ΔGSA | TΔS a | ΔGS b |
|---|---|---|---|---|---|---|
| Darunavir (DRV) |
−276.98 ± 17.49 | −337.44 ± 36.65 | 558.19 ± 35.31 | −27.03 ± 1.34 | −97.48 ± 14.94 | 14.22 ± 49.00 |
| Lopinavir (LPV) |
−260.66 ± 12.51 | −75.65 ± 15.94 | 134.10 ± 14.64 | −30.63 ± 1.42 | −116.12 ± 16.42 | −116.72 ± 32.90 |
| Nelfinavir (NFV) |
−318.70 ± 35.94 | −382.42 ± 56.90 | 542.03 ± 62.51 | −26.61 ± 2.85 | −88.83 ± 25.89 | −96.86 ± 63.66 |
| Ribavirin (RBV) |
−122.93 ± 15.10 | −75.65 ± 32.34 | 172.46 ± 27.15 | −16.28 ± 1.30 | −88.07 ± 21.02 | 45.69 ± 49.64 |
| Ritonavire (RTV) |
−311.54 ± 42.89 | −13.97 ± 35.69 | 151.96 ± 33.18 | −31.34 ± 2.22 | −101.34 ± 29.29 | −103.55 ± 55.82 |
a The entropic energies are calculated with a generalized−Born solvent model (nmode_igb = 1); b The entropic contributions are included in the binding free energies (ΔGS).