Table 1.
The binding affinities of the seven FDA-approved drugs with the best docking scores along with that of the co-crystallized ligand, α-ketoamide 13 b, before running MD simulations.
| SI. No. | Repurposed FDA-approved Drugs | 2D Structures | Binding Affinity (kcal/mol) | Mode of Action |
|---|---|---|---|---|
| 1 | Velpatasvir |  |
−9.1 | HCV NS5B and NS5A protease inhibitor |
| 2 | Glecaprevir |  |
−8.7 | HCV NS3/4 A protease inhibitor |
| 3 | Grazoprevir |  |
−8.7 | HCV protease inhibitor |
| 4 | Baloxavir marboxil |  |
−8.4 | Influenza A and influenza B inhibitor |
| 5 | Nelfinavir |  |
−7.9 | Protease inhibitor |
| 6 | Danoprevir |  |
−8.4 | NS3/4 A HCV protease inhibitor |
| 7 | Indinavir (reference) |  |
−7.5 | Protease inhibitor |
| 8 | α-ketoamide 13 b (co-crystallized ligand) |  |
−6.7 | Broad-spectrum inhibitor |