Table 3.
Free binding energy calculations of each Mpro and ligand complexes.
| Complexes | Binding energy (kJ/mol) | van der Waal energy (ΔEvdW)(kJ/mol) | Electrostattic energy (ΔEelec), (kJ/mol) | Polar solvation energy (ΔG polar) (kJ/mol) | SASA energy (kJ/mol) |
|---|---|---|---|---|---|
| Carvacrol | −82.781 +/− 9.401 | −93.913 +/− 9.776 | −37.778 +/− 6.738 | 58.079 +/− 6.712 | −9.169 +/− 0.708 |
| Oleanolic acid | −158.999 +/− 15.306 | −197.509 +/− 11.086 | −5.129 +/− 5.617 | 59.634 +/− 8.719 | −15.995 +/− 0.944 |
| Ursolic acid | −168.918 +/− 13.703 | −189.889 +/− 12.027 | −1.985 +/− 2.485 | 37.781 +/− 9.198 | −14.825 +/− 1.721 |