Docking scores of the hub targets with the main active ingredients of KDZI.
| Sybyl-X/Vina (kcal mol−1) | KDZI-1 | KDZI-2 | KDZI-3 | KDZI-4 | KDZI-5 | KDZI-6 | KDZI-7 | KDZI-8 | KDZI-9 | KDZI-10 | |
|---|---|---|---|---|---|---|---|---|---|---|---|
| EGFR | Total score | 7.7 | 5.65 | 5.59 | 5.6 | 5.37 | 8.12 | 5.18 | 7.86 | 7.36 | 7.86 |
| Binding energy | −7.5 | −7.1 | −7.4 | −8.1 | −6 | −7.8 | −6.8 | −8.4 | −8.6 | −8.4 | |
| MAPK10 | Total score | 6.8 | 6.11 | 5.4 | 5.8 | 4.18 | 8.29 | 5.53 | 9.19 | 7.78 | 5.68 |
| Binding energy | −8.4 | −8.4 | −8.4 | −9.7 | −6.3 | −9 | −7.4 | −9.8 | −9.7 | −9.9 | |
| SRC | Total score | 7.36 | 6.44 | 7.58 | 6.31 | 5.51 | 9.8 | 9.95 | 1.81 | 9.12 | 8.8 |
| Binding energy | −8.2 | −7.9 | −8.9 | −9.5 | −6.7 | −8.7 | −7.5 | −9.8 | −10.1 | −9.7 | |
| MAPK8 | Total score | 6.89 | 5.93 | 5.72 | 5.47 | 5.35 | 10.32 | 5.09 | 7.09 | 8.64 | 7.03 |
| Binding energy | −8.7 | −8.7 | −9 | −9.1 | −6.5 | −9.3 | −7.8 | −10.5 | −10 | −9.3 | |
| GSTP1 | Total score | 3.81 | 2.92 | 5.36 | 6.16 | 5.58 | 9.53 | 6.63 | 4.55 | 7.42 | 6.18 |
| Binding energy | −6.5 | −6.4 | −6.8 | −8 | −5.7 | −6.7 | −5.8 | −7.4 | −7.6 | −7.1 | |
| IGF1R | Total score | 4.25 | 4.04 | 4.22 | 5.08 | 4.66 | 8.7 | 3.8 | 5.61 | 4.97 | 3.8 |
| Binding energy | −7.2 | −6.9 | −7.2 | −7.6 | −5.8 | −8 | −6.3 | −8 | −8.3 | −8.2 | |
| MIF | Total score | 6.47 | 4.22 | 8.01 | 1.17 | 6.01 | 11.39 | 8.93 | 3.05 | 3.69 | 0.6 |
| Binding energy | −5.8 | −5.8 | −6 | −6.5 | −5.5 | −5.8 | −5.3 | −5.8 | −6.7 | −6.7 |