Table 4.
The binding free energy and other associated energy value of Mpro-drug, Mpro-phyto and Mpro-phyto-drug subtracted using MM/PBSA method.
| Energy parameter (kJ/mol) | SARS-CoV-2-Mpro-darunavir | SARS-CoV-2-Mpro-quercetin-3-rhamnoside | SARS-CoV-2-Mpro-darunavir- quercetin-3-rhamnoside |
|---|---|---|---|
| Binding energy | –82.774 +/–41.82 | –109.357 +/–16.82 | –117.526 +/– 18.92 |
| Electrostatic energy | –0.875+/– 11.47 | –30.157 +/–16.80 | –46.148 +/–12.70 |
| Polar solvation energy | 65.76+/– 44.38 | 160.75 +/– 26.05 | 169.17 +/– 21.09 |
| Van der Waal energy | –135.300 +/– 12.273 | –206.781+/– 14.972 | –219.559 +/– 13.021 |
| SASA energy | –12.364 +/– 2.624 | –12.172 +/– 1.493 | –20.990 +/– 1.676 |