Supplementary Table 2.
Molecular docking between the 7 compounds of Qingdai and the corresponding candidate major targets.
| Compounds and targets | Protein-ligand interactions of the docking pose | Score |
|---|---|---|
| Qingdainone, MAPK9 |
|
4.306 |
| Qingdainone, MAPK10 |
|
4.684 |
| Qingdainone, MAPK11 |
|
4.435 |
| Qingdainone, MAPK11 |
|
4.844 |
| Bisindigotin, MAPK9 |
|
4.053 |
| Bisindigotin, MAPK10 |
|
3.562 |
| Bisindigotin, MAPK11 |
|
3.787 |
| Bisindigotin, MAPK14 |
|
4.039 |
| Bisindigotin, F2 |
|
4.598 |
| Isoindigo, FLT4 |
|
7.117 |
| Isoindigo, PDGFRB |
|
5.516 |
| Isoindigo, FLT3 |
|
7.780 |
| Indigotin, CDK1 |
|
6.860 |
| Indirubin, CDK1 |
|
2.633 |
| Indirubin, CDK4 |
|
2.051 |
| Indirubin, CDK2 |
|
2.583 |
| Indirubin, FLT3 |
|
3.217 |
| Indirubin, GSK3B |
|
1.963 |
| Beta-sitosterol,AR |
|
8.365 |
| Beta-sitosterol, CYP19A1 |
|
8.335 |
| Beta-sitosterol, LDLR |
|
4.981 |
| Beta-sitosterol, ESR1 |
|
8.372 |
| Beta-sitosterol, ESR2 |
|
8.321 |