Table 2.
The interaction pattern of the compounds having better binding affinities than Nelfinavir against SARS-CoV-2 Mpro
| Compound | AutoDock Vina score (kcal/mol) | H-bonding | Hydrophobic interaction | ||
|---|---|---|---|---|---|
| Number | Interacting residues | Number | Interacting residues | ||
| Nelfinavir | −6.7 | 1 | E166 | 3 | T25, L27, and M165 |
| Anagrelide | −6.4 | 5 | N142, G143, S144, C145, and E166 | ||
| Aspirin | −5.2 | 4 | G143, S144, C145, and E166 | 1 | E166 |
| Cangrelor | −6.7 | 10 | N119, L141, N142, G143, S144, C145, E166, Q189(2), and D187 | ||
| Cilostazol | −7.2 | 5 | S144, E166, Q189, T190, and Q192 | 1 | Q189 |
| Clopidogrel | −5.7 | 2 | E166 and D187 | ||
| Dipyridamole | −6.2 | 8 | N28(2), N142, G143, C145(2), E166, and Q189 | 2 | T25 and L27 |
| Epoprostenol | −5.9 | 6 | N142, G143, S144, Q189, and Q192 | 1 | P168 |
| Icosapent ethyl | −4.8 | 0 | 7 | A70, V73(2), L75, T93, K97, and P122 | |
| Iloprost | −5.9 | 6 | R40, Y54(3), E55, and N84 | 2 | P52 and Y54 |
| Pentoxifylline | −5.7 | 5 | N142, G143, S144, C145, and E166 | 2 | T25 and L27 |
| Prasugrel | −7.0 | 7 | S46, L141, G143, S144(2), C145, and E166 | ||
| Ticagrelor | −7.8 | 7 | N142, G143, S144(3), C145, and E166 | 1 | T25 |
| Ticlopidine | −5.4 | 0 | 2 | M165 and Q192 | |
| Tirofiban | −5.9 | 5 | G143, S144, C145, and T190(2) | 2 | M165 and Q192 |
| Vorapaxar | −8.1 | 4 | T26, N119, N142, and E166 | 2 | E166 and R188 |
The AutoDock Vina scores are listed among H-bonds and hydrophobic contacts and the residues that interact. Residues that interact with π-stacking are blue-colored. Bold residues are the most common residues