TABLE 6.
The interactions constructed between antiplatelet FDA‐approved drugs and SARS‐CoV‐2 Spike protein
| Compound | Est. free energy of binding kcal/Mol | H‐bonding | Hydrophobic interaction and others | ||
|---|---|---|---|---|---|
| Number | Residues of SARS‐CoV‐2 spike involved | Number | Residues of SARS‐CoV‐2 spike involved | ||
| Cilostazol | −9.97 | 3 | T 1006C, T 1009A, and T 1009C | 9 | L 763A, Q 1005A, Q 1005B, Q 1005C, T 1006B, V 1006A, T 1009B, T 1009C, and Q 1010B |
| Iloprost | −9.68 | 3 | T 1009B, T 1009C, and Q 1010B | 10 | Q 762C, L 763C, A 766C, Q 1005A, Q 1005C(2), T 1006B, T 1006C, V 1008C, and Q 1010C |
| Epoprostenol | −9.07 | 6 | Q 1002A, Q 1002B, Q 1002C, Q 1005B, T 1009B, and Q 1010A | 11 | F 759B, Q 762B(2), L 763B(2), Q 1002C, Q 1005B(2), Q 1004C, and T 1006A(2) |
| Prasugrel | −9.00 | 1 | Q 1010C | 10 | Q 1005A, Q 1005B, Q 1005C, T 1006A, T 1006B, T 1006C, V 1008A, T 1009B, T 1009C, and L 1012A |
| Icosapent ethyl | −8.29 | 3 | T 1009B(2) and Q 1010A | 13 | Q 762B, L 763A, L 763B, A 766B, Q 1002B, Q 1002C, Q 1005A, Q 1005C, T 1006A, T 1006C, V 1008A, T1009C, and L 1012A |
| Nelfinavir | −7.78 | 7 | Q 762B, T 1006A, T 1009A, T 1009B(3), and T 1009C | 17 | F 759B, Q 762B, L 763A, L 763B, Q 1002A, Q 1002B, Q 1005A, Q 1005B, Q 1005C, T 1006A, T 1006B, T 1006C, V 1008A, V 1008B, T 1009 B, T 1009C, and Q 1010C |
| Clopidogrel | −7.77 | 2 | Q 1005A and T 1006C | 3 | Q 1005B, T 1009A, and T 1009B |
| Ticagrelor | −7.77 | 2 | Q 1005A and T 1006C | 3 | Q 1005B, T 1009A, and T 1009B |
| Ticlopidine | −7.74 | 2 | Q 1005A and T 1009A | 6 | L 763A, Q 1002A, Q 1005A, T 1006C, T 1009C, and Q 1010C |
| Anagrelide | −7.31 | 3 | T 1006A, T 1009A and Q 1010A | 1 | Q 1005A, Q 1002C |
| Vorapaxar | −7.10 | 1 | T 1009B | 14 | Q 762C, L 763A, L 763C, A 766A, A 766C, Q 1002B, Q 1005A (2), Q 1005C, T 1006B, T 1006C, V 1008A, V 1008C, and Q 1010B |
| Umifenovir | −6.98 | 4 | Q 1002B, T 1006B, T 1009A, and T 1009C | 7 | L 763A, A 766A, Q 1002C, T 1006A, V 1008A, Q 1010C, and L 1012A |
| Hydroxychloroquine | −6.61 | 5 | Q 1002A, Q 1005A, Q 1005B, and T 1009C(2) | 6 | Q 1005A, T 1006A, T 1006B, T 1006C, T 1009A, and T 1009C |
| Tirofiban | −6.16 | 6 | Q 1005B(2), T 1009A, Q 1010B(2), and R 1014B | 11 | Q 762C (2), L 763C, Q 1005B, Q 1005C, T 1006A, T 1006B, V 1008B, V 1008C, T 1009B, and Q 1010B |
| Darunavir | −6.01 | 5 | Q 1005C, T 1009A, T 1009C(2), and Q 1010C | 12 | L 763B, Q 1002A, Q 1002C, Q 1005A, Q 1005B (2), Q 1005C, T 1006A, T 1009C, Q 1010C, L 1012A, and I 1013C |
| Pentoxifylline | −5.96 | 4 | Q 1002B, T 1006C, T 1009A, and T 1009C | 4 | Q 1005A, T 1006C, V 1008A, and T 1009C |
| Aspirin | −5.02 | 2 | T 1009A and T 1009C | 3 | Q 1002C, Q 1005C, and T 1009C |
| Cangrelor | +22.08 | 10 | Q 762B, L 1001A, Q 1002C, Q 1005A, Q 1005B, T 1006A, T 1006B, T 1009A, T 1009C, and Q 1010A | 1 | Q 1005A |
| Dipyridamole | +32.75 | 7 | C 760C, Q 762C, Q 1005C, T 1006A, T 1009A, and T 1009C(2) | 5 | Q 1002B, Q 1005B, V 1008C, L 1012C, and I 1013B |
Notes: Bold residues are interacting through halogen bond.