Table 4.
Docking results of compounds 3a–g, 3i–k, and 3m with SARS-CoV-2 main protease (PDB: 6LU7) in silico.
| Molecules | Estimated Total Energy (kcal/mol) a | Binding Affinity (kcal/mol) b | Active Site Residue Chain A c |
|---|---|---|---|
| 3a | −62.559 | −7.8 | LEU141, SER144, CYS145 |
| 3b | −63.773 | −8.1 | LEU141, SER144, CYS145 |
| 3c | −59.252 | −8.2 | SER144, CYS145 |
| 3d | −64.985 | −8.1 | LEU141, GLY143, SER144, CYS145 |
| 3e | −55.856 | −8.6 | GLY143, SER144, CYS145 |
| 3f | −58.697 | −7.7 | GLY143, SER144, CYS145 |
| 3g | −57.707 | −7.7 | LEU141, GLY143, SER144, CYS145 |
| 3i | −64.442 | −7.3 | SER158 |
| 3j | −65.518 | −7.4 | GLY143, HIS164 |
| 3k | −57.736 | −7.1 | GLY143, HIS164 |
| 3m | −56.195 | −7.8 | HIS144 |
a Estimated total energy values were calculated by iGEMDOCK [59]. b Binding affinity of ligands to the macromolecule was calculated with the use of PyRx [60]. c The residues which took part in H bonding are represented from the residues of the active site: residues 141–143, 145, 164, long strand on one side of residues 155–168 and on the other side of residues 189–191 [55].