TABLE 5.
The interactions constructed between antiplatelet FDA‐approved drugs and SARS‐CoV‐2 Mpro
| Compound | Est. free energy of binding kcal/mol | H‐bonding | Hydrophobic interaction and others | ||
|---|---|---|---|---|---|
| Number | Residues of SARS‐CoV‐2 Mpro involved | Number | Residues of SARS‐CoV‐2 Mpro involved | ||
| Cilostazol | −8.48 | 2 | Q 192(2) | 3 | E 166 and Q 189(2) |
| Nelfinavir | −7.69 | 3 | E 166 (3) | 6 | M 165, E 166, L 167, P 168(2), and A 191 |
| Ticagrelor | −7.51 | 1 | A 191 | 3 | E 166(2), Q 189 |
| Ticlopidine | −7.34 | 1 | E 166 | 2 | M 165 and E 166 |
| Prasugrel | −7.29 | 3 | T 190, Q 192 (2) | 4 | F 140, M 165, L 167, and Q 192, E 166 |
| Hydroxychloroquine | −7.06 | 5 | E 166 (2), R 188, T 190, and Q 192 | 0 | – |
| Umifenovir | −6.51 | 0 | – | 3 | E 166 and Q 189(2) |
| Clopidogrel | −6.50 | 0 | – | 1 | P 168, Q 189 |
| Vorapaxar | −6.48 | 0 | – | 5 | M 165, P168(2) Q 189, and A 191 |
| Darunavir | −6.47 | 0 | – | L 50, L 167, A 191, and Q 192 | |
| Epoprostenol | −6.36 | 5 | Q 189(2), T 190, A191, and Q 192 | 5 | M 165, P 168, Q 189(2), and A 191 |
| Iloprost | −6.20 | 3 | Q 189, T 190, and Q 192 | 7 | L 50, F 140, M 165, E 166, P 168, and Q 189(2) |
| Tirofiban | −6.02 | 4 | E 166(3) and Q 189 | 5 | M 165, E 166, P 168, and Q 189(2) |
| Anagrelide | −5.93 | 2 | E 166 (2) | 1 | E 166 (1), F 140 |
| Pentoxifylline | −5.31 | 1 | Q 192 | 1 | F 140 |
| Icosapent ethyl | −5.20 | 0 | – | 5 | F 140, M 165, E 166, P 168, and Q 189 |
| Aspirin | −3.94 | 2 | E 166, T 190 | 5 | M 165, L 167, P 168, Q 189, and Q192 |
| Dipyridamole | −3.55 | 5 | E 166(3), G 170, and T 190 | 1 | Q189 |
| Cangrelor | −2.90 | 3 | S 46, L 50, and Q 189 | 1 | E 166 |
Notes: Bold residues are interacting through halogen bond.