TABLE 1.
Docking scores of key compounds and targets in hepatocellular formulas.
| Molecule name | Molecule ID | Receptor | PDB ID | Binding affinity (kcal/mol) |
|---|---|---|---|---|
| Anhydroicaritin | MOL004373 | HSP90AA1 | 6lr9 | −6.2 |
| Cubebin | MOL013187 | HSP90AA1 | 6lr9 | −7 |
| (2R)-7-hydroxy-5-methoxy-2-phenylchroman-4-one | MOL000228 | HSP90AA1 | 6lr9 | −6 |
| Paeoniflorin | MOL001924 | HSP90AA1 | 6lr9 | −7.3 |
| Albiflorin_qt | MOL001928 | HSP90AA1 | 6lr9 | −6.4 |
| Bisdemethoxycurcumin | MOL000940 | HSP90AA1 | 6lr9 | −5.5 |
| Paeoniflorin | MOL001924 | EPHA2 | 6q7e | −8.4 |
| Albiflorin_qt | MOL001928 | EPHA2 | 6q7e | −8.4 |
| Pachymic acid | MOL000289 | EPHA2 | 6q7e | −8.8 |
| 7,9 (11)-dehydropachymic acid | MOL000276 | EPHA2 | 6q7e | −8.5 |