Table 1 The docking results of CBZ with the selected targets.
Compound | EGFR (PDB ID- 7KXZ) | GSK3B (PDB ID- 5KPL) | STAT3 (PDB ID- 6NJS) | |||||||||
|---|---|---|---|---|---|---|---|---|---|---|---|---|
Binding energy (kcal/mol) | Ligand efficiency | Inhibitory constant | Amino acid interactions | Binding energy (kcal/mol) | Ligand efficiency | Inhibitory constant | Amino acid interactions | Binding energy (kcal/mol) | Ligand efficiency | Inhibitory constant | Amino acid interactions | |
CBZ | − 6.71 | − 0.37 | 12.12 µM | Q791, T790 | − 6.65 | -0.37 | 13.28 µM | V135, D133 | − 5.83 | − 0.32 | 53.53 µM | E638 |
Control | − 12.98 | − 0.32 | 304.43 pM | M793, T854 | − 8.34 | − 0.35 | 774.99 nM | V135, D133 | − 9.94 | − 0.17 | 51.93 nM | S636, R609, E612, E638, S613 |
