Table 4.
Molecular docking analysis of studied compounds against Mpro (6LU7).
| Ligand No | Ligands | Free Energy of Binding (kcal/mol) | H-bond | Salt Bridge | Hydrophobic |
|---|---|---|---|---|---|
| 1 | Nicotinamide | -4.4 | Met49, TYR54, GLN189, | - | HIS41 |
| 2 | NR | -6.4 | HIS41, LEU141, GLY143, SER144, CYS145 | - | - |
| 3 | NMN | -7.4 | TYR54, GLU166, GLN189 | HIS163 | MET165, GLN189 |
| 4 | Favipiravir | -5.0 | TYR54 | - | - |
| 5 | Favipiravir riboside | -6.9 | PHE140, GLY143, SER144, CYS145, GLU166 | - | - |
| 6 | Favipiravir-RMP | -7.5 | TYR54, LEU141, ASN142, GLU166, GLN189 | - | - |
| 7 | Ribavirin | -6.3 | GLY143, SER144, CYS145, HIS164, GLU166 | - | - |
| 8 | Ribavirin monophosphate | -7.0 | TYR54, ASN142, HIS172, ASP187, GLN189 | HIS163 | - |
| 9 | Carmofur | -6.3 | GLY143, SER144, CYS145 | - | - |