Table 1 Ligand-target binding affinity score
No | PDB | Ligand | Binding affinity(kcal/mol) |
|---|---|---|---|
1 | 1MOP | Madasiatic acid | − 11 |
2 | 3WQK | Asiaticoside A | − 11.1 |
3 | 6VPT | Asiaticoside A | − 9.9 |
4 | 1Y8T | Longicyclene | − 10 |
5 | 3AJA | Longicyclene | − 9.9 |
6 | 6OR2 | Asiaticoside A | − 9 |
7 | 5OEQ | Madasiatic acid | − 10.1 |
8 | 2KHR | β-sitosterol | − 10.9 |
9 | 2VFW | Cystargamide B | − 10.9 |
10 | 2VG2 | Myristic acid | − 10 |
11 | 1V0J | Palmitic acid | − 9.8 |
12 | 7AHB | Kalmeghin | − 9.6 |
13 | 1TPY | Oleanolic acid | − 10.2 |
14 | 3QJ7 | Oleanane | − 10.5 |
15 | 1U5V | Amyrin | − 9.3 |