Table 02.
Molecular Docking analysis.
| Protein | Compound | Docking Score | CurPocket ID | Cavity Volume(Å3) | Center (x, y, z) | Docking size (x, y, z) |
|---|---|---|---|---|---|---|
| 1QNX (Ves V5) | Bryophyllin A | −8.4 | C2 | 187 | 21, 31, 36 | 23, 23, 23 |
| Bryophyllin B | −9.6 | C2 | 187 | 21, 31, 36 | 23, 23, 23 | |
| Bryotoxin A | −8.3 | C3 | 184 | 15, 25, 31 | 26, 26, 26 | |
| Bryotoxin B | −8.3 | C2 | 187 | 21, 31, 36 | 23, 23, 23 | |
| 2ATM (Ves V2) | Bryophyllin A | −7.7 | C1 | 504 | 19, 29, 8 | 23, 23, 23 |
| Bryophyllin B | −8.2 | C1 | 504 | 19, 29, 8 | 23, 23, 23 | |
| Bryotoxin A | −9.1 | C1 | 504 | 19, 29, 8 | 26, 26, 26 | |
| Bryotoxin B | −8.0 | C1 | 504 | 19, 29, 8 | 23, 23, 23 | |
| 4QNN (Ves V1) | Bryophyllin A | −9.9 | C1 | 9257 | −7, −7, 13 | 35, 33, 35 |
| Bryophyllin B | −9.4 | C1 | 9257 | −7, −7, 13 | 35, 33, 35 | |
| Bryotoxin A | −10.0 | C2 | 3809 | −3, 15, −20 | 32, 26, 26 | |
| Bryotoxin B | −9.0 | C2 | 3809 | −3, 15, −20 | 32, 23, 30 |