Figure 1.
Figure 2.
Figure 3.
Figure 4.
Figure 5.
The information of the 5 active components of setosum with the predicted OB ≥30% and DL ≥0_18
| No. | Molecule ID | Molecule name | OB | DL | Structure |
|---|---|---|---|---|---|
| 1 | MOL001689 | Acacetin | 34.97 | 0.24 | |
| 2 | MOL000359 | Sitosterol | 36.91 | 0.75 | |
| 3 | MOL000449 | Stigmasterol | 43.83 | 0.76 | |
| 4 | MOL000098 | Quercetin | 46.43 | 0.28 | |
| 5 | MOL001790 | Linarin | 39.84 | 0.71 |
The docking affinity and interactions of compounds binding to key targets
| Molecule ID | Molecule name | Affinity (kcal/mol) | |||
|---|---|---|---|---|---|
| IL-6 | EGFR | MYC | HIF1A | ||
| MOL001689 | Acacetin | –4.12 | –4.0 | –4.37 | –3.13 |
| MOL000359 | Sitosterol | –4.37 | –4.54 | –5.1 | –3.71 |
| MOL000449 | Stigmasterol | –4.36 | –4.68 | –4.63 | –3.93 |
| MOL000098 | Quercetin | –2.16 | 3.64 | –3.63 | –1.32 |