Table 3.
MM/PBSA-binding energy profile of the studied compounds to Mpro.
| Compounds names | Energy components (kcal/mol) |
||||
|---|---|---|---|---|---|
| ΔEvdW | ΔEele | ΔEgas | ΔEsol | ΔGbind | |
| DCN | –36.7338 | –9.8173 | –46.5511 | 18.2133 | –28.3378 |
| MDC | –46.0194 | –15.5171 | –61.5365 | 20.1702 | –41.3663 |
| NBD | –39.6483 | –21.7271 | 23.9521 | 23.9521 | –37.4233 |
| MGN | –30.4557 | 25.1539 | 25.1539 | –45.9030 | –20.7491 |
| MDF | –52.6626 | –20.0494 | –72.7120 | 29.2992 | –43.4129 |
| HXD | –37.2274 | –6.2504 | –43.4778 | 16.5647 | –26.9131 |
| RBV | –25.0251 | –27.7128 | –52.7379 | 30.8470 | –21.8909 |
| RMS | –41.4271 | –26.4729 | –67.9001 | 34.9582 | –32.9419 |
| HCQ | –37.5839 | –250.1627 | –287.7465 | 252.7917 | –34.9548 |
ΔEele, electrostatic energy; ΔEvdW, van der Waals energy; ΔGbind, total binding energy; ΔGsol, solvation energy; ΔGgas, gas phase energy.