Table 1. Binding affinity and inhibitory activities of screening hits.
| Compound | ICM docking mfscore1 | Dissociation constant with PBK/TOPK | Inhibitory activities against H441 cells |
|---|---|---|---|
| (kcal/mol) | Kd2 (μM) | IC50 (μM) | |
| Baicalin | −162 | 23.2 ± 5.4 | 156.7 |
| Curcumin | −121 | 365 ± 7.2 | n.i3 |
| Quercetin | −65.54 | 582 ± 17.5 | n.i3 |
| Resveratrol | −85.23 | 245 ± 26.4 | n.i3 |
1
Docking score/interaction potential of compounds with PBK/TOPK (kcal/mol).
2
The Kd value is automatically calculated by the curve fitting, and presented as means ± S.D.
3
n.i. is no inhibition detected in the experiments.