Table 1.
Molecular docking of core targets and their targeted active compounds in San-Bai decoction.
| Target protein | Compound name | Source | Affinity (kcal/mol) | RMSD (Å) |
|---|---|---|---|---|
| TYR (ID:AF-P14679-F1) | alpha-Arbutin | Control | −6.83 | 1.33 |
| Pentagalloylglucose | Baishao | −11.39 | 1.82 | |
| 1,3,6-tri-O-galloyl-beta-D-glucose | Baishao | −9.91 | 1.87 | |
| 1,2,4,6-tetragalloylglucose | Baishao | −9.41 | 1.61 | |
| Liquiritigenin 4’,7-diglucoside | Gancao | −9.31 | 1.62 | |
| 1,2,3-Tri-O-galloyl-beta-D-glucose | Baishao | −8.52 | 1.86 | |
| ESR1 (PDBID: 7RS7) | Progesterone | Control | −7.89 | 1.36 |
| Glycyrrhizic Acid | Gancao | −11.03 | 1.60 | |
| Pachymic Acid Methyl Ester | Baifuling | −10.11 | 1.46 | |
| Nicotiflorin | Gancao | −10.01 | 1.76 | |
| Gamma-Sitosterol | Gancao | −9.97 | 1.57 | |
| Isoliensinine | Gancao | −9.95 | 1.44 |
ESR1 = Estrogen Receptor 1, ID = AlphaFold Protein Structure Database ID, PDBID = RCSB Protein Data Bank ID, RMSD = root mean square deviation, TYR = tyrosinase.