Table 3.
Molecular docking analysis of studied compounds against SARS-CoV RdRp (6NUR).
| Ligand No | Ligands | Free Energy of Binding (kcal/mol) | H-bond | Salt Bridge | Hydrophobic |
|---|---|---|---|---|---|
| 1 | Nicotinamide | -5.2 | TYR456, THR556, ARG624, LYS676, SER682 | - | MET542, ALA558 |
| 2 | NR | -6.4 | TRP617, ASP760, ASP761, ALA762, CYS813, SER814 | - | - |
| 3 | NMN | -6.8 | ASP452, ARG553, ALA554, THR556 | ARG553, ARG624 | TYR455, ARG553 |
| 4 | ATP | -8.3 | TYR456, LYS551, ARG553, THR556, LYS621, ASP623, ARG624, THR680, SER682 | ARG624, LYS676 | - |
| 5 | GTP | -9 | TYR456, ARG553, ALA554, THR556, TYR619, LYS621, CYS622, ASP623, ARG624, SER682 | ASP623, ARG624 | - |
| 6 | Favipiravir | -5.9 | TYR456, THR556, ARG624, LYS676, THR680, SER682 | - | - |
| 7 | Favipiravir riboside | -7.1 | ASP452, TYR456, THR556, ARG624, LYS676, SER682 | - | - |
| 8 | Favipiravir-RMP | -7.8 | TYR456, THR556, ARG624, LYS676, SER682 | ARG553, ARG624 | - |
| 9 | Favipiravir-RTP | -7.5 | ASP452, TYR456, THR556, ASP623, ARG624, THR680, SER682 | ARG553, LYS621, ARG624 | - |
| 10 | Ribavirin | -6.2 | TYR456, LYS545, ARG553, ARG555, THR556, ARG624, SER682 | - | - |
| 11 | Ribavirin monophosphate | -7.3 | TRP617, ASP618, ASP761, ALA762, CYS813, SER814 | - | - |
| 12 | Ribavirin triphosphate | -8.5 | ASP452, TYR456, THR540, THR556, ASP623, GLU665, LYS676, THR680, SER682 | ARG553, ARG624 | - |