Table 2.
Molecular docking study of Hydroxychloroquine, Favipiravir, Remdesivir, alpha-ketoamide and MPP Inhibitors with MPPs of SARS-CoV-2 and HCV.
| Ligand Candidates | Main Protease Protein | Molecular Binding Energy (kcal/mol) | Involved Amino Acids with Positions |
|---|---|---|---|
| alpha-ketoamide | SARS-CoV-2 (PDB ID: 6LU7) | -14.4 | T25, L27, H41, M49, F140, N142, C145, H163, H164,pl M165, E166, H172,R188, Q189 |
| HydroxyChloroquine | SARS-CoV-2 (PDB ID: 6LU7) | -5.0 | T198, T199, Y236, Y239, L271, L272, L286, L287 |
| Favipiravir | SARS-CoV-2 (PDB ID: 6LU7) | -4.7 | L141, N142, G143, S144, C145, M165, E166 |
| Remdesivir | SARS-CoV-2 (PDB ID: 6LU7) | -7.8 | T25, T26, H41, M49, L141, N142, G143, C145, H164, M165, E166, D187, R188, Q189 |
| Paritaprevir | SARS-CoV-2 (PDB ID: 6Y2E) | -10.9 | K102, V104, Q107, Q110, N151, I152, D153, S158, T292, F294 |
| Paritaprevir | HCV(PDB ID: 2P59) | -10.6 | V26, K34, A1033, Q1035, R1037, L1039, C1042, S1063, R1135, H1136, S1159 |