Table 2.
Decomposition of MM-GBSA binding energies for four dioxolo-derivatives in complex with SARS-CoV-2 main protease (Mpro) through 50 ns MD simulations.
| MolPort code | Calculated
MM-GBSA binding energy (kcal/mol) |
||||||
|---|---|---|---|---|---|---|---|
| ΔEVDW | ΔEele | ΔEGB | ΔESUR | ΔGgas | ΔGSolv | ΔGbinding | |
| MolPort-004-849-765 | −62.4 | −35.1 | 45.7 | −6.6 | −97.5 | 39.1 | −58.4 |
| MolPort-000-708-794 | −63.7 | −47.1 | 60.4 | −6.8 | −110.8 | 53.6 | −57.3 |
| MolPort-002-513-915 | −63.0 | −34.5 | 47.6 | −6.7 | −97.5 | 40.9 | −56.6 |
| MolPort-000-702-646 | −63.1 | −43.6 | 57.4 | −6.9 | −105.7 | 50.5 | −56.2 |