Table 3.
Van der Waals, electrostatic, polar solvation, SASA and binding energy for the docked compounds into Mpro inhibition site.
| Ligands | Van der Waals Energy | Electrostatic Energy | Polar Solvation Energy | SASA Energy | Binding Energy |
|---|---|---|---|---|---|
| Inhibitor (N3) | −222.93 ± 36.32 | −52.06 ± 22.37 | 97.02 ± 22.63 | −17.77 ± 2.16 | −195.76 ± 40.39 |
| Rutin | −189.59 ± 30.25 | −119.70 ± 33.95 | 128.01 ± 32.44 | −14.53 ± 2.62 | −195.80 ± 38.93 |
| Isorhamnetin-3-O-β-D | −232.74 ± 8.83 | −125.11 ± 55.11 | 165.85 ± 35.54 | −19.08 ± 1.42 | −211.08 ± 32.84 |
| Caledoflaside | −275.57 ± 9.24 | −209.83 ± 38.56 | 213.17 ± 23.88 | −22.05 ± 1.21 | −294.28 ± 37.47 |