Table 5.
Free binding energy calculations of each Mpro and ligand complexes.
| Phytochemicals | Complexes Binding energy (kJ/mol) | van der Waal energy (EvdW) (kJ/mol) |
Electrostattic energy (Eelec) (kJ/mol) |
Polar solvation energy (DG polar) (kJ/mol) |
SASA energy (kJ/mol) |
|---|---|---|---|---|---|
| Mpro-Reference | -29.240 ± 76.632 | -34.067 ± 53.784 | -1.712 ± 3.838 | 10.997 ± 31.210 | -4.458 ± 7.095 |
| Mpro-Epsilon-vinifein | -29.009 ± 72.000 | -29.131 ± 47.694 | -15.576 ± 26.281 | 19.849 ± 106.630 | -4.150 ± 7.000 |
| Mpro-Peimisine | -43.031 ± 40.523 | -79.250 ± 43.186 | -4.320 ± 5.908 | 51.229 ± 16.128 | -10.690 ± 5.420 |
| Mpro-Gmelanone | -13.093 ± 35.373 | -43.559 ± 24.250 | -10.573 ± 9.241 | 47.521 ± 41.183 | -6.482 ± 3.433 |