Table 3.
MM-PBSA calculations of binding free energy for Mpro-lopinavir and Mpro-quercetin-3-rutinoside-7-glucoside complex.
| Type of Binding energy | Binding energy values (Mpro-Lopinavir complex) | Binding energy values (Mpro-quercetin-3-rutinoside-7-glucoside) |
|---|---|---|
| ΔEbinding (kj/mol) | −195.525 ± 0.481 | −67.767 ± 0.536 |
| SASA (kj/mol) | −25.823 ± 0.052 | −22.548 ± 0.044 |
| ΔEpolar solvation (kj/mol) | 141.280 ± 0.552 | 235.481 ± 0.911 |
| ΔEElectrostatic (kj/mol) | −31.008 ± 0.288 | −89.499 ± 0.892 |
| ΔEVan der Waal (kj/mol) | −279.994 ± 0.485 | −191.207 ± 0.538 |