The binding energy score of the target compounds during EGFR Tk docking study.
| Compound | EGFR TK (PDB: 1XKK) | |||
|---|---|---|---|---|
| Binding affinity (kcal mol−1) | Distance from main residue (in Å) | Interaction type | ||
| 6d | −9.2503 | 2.54 | Met793 | Halogen bond |
| 3.89 | Leu718 | Hydrophobic | ||
| 4.12 | Leu844 | Hydrophobic | ||
| 3.43 | Lys745 | Hydrophobic | ||
| 2.39 | Asn842 | Hydrophobic | ||
| 6m | −11.2312 | 3.34 | Met793 | H-acceptor |
| 4.39 | Leu718 | Hydrophobic | ||
| 4.11 | Leu844 | Hydrophobic | ||
| 3.90 | Lys745 | H-acceptor | ||
| 4.42 | Cys797 | Hydrophobic | ||
| 6o | −12.6356 | 2.61 | Met793 | Halogen bond |
| 2.72 | Leu718 | Hydrophobic | ||
| 4.09 | Leu844 | Hydrophobic | ||
| 2.90 | Lys745 | H-acceptor | ||
| 4.15 | Cys797 | Hydrophobic | ||
| 3.51 | Arg841 | Hydrophobic | ||
| Lapatinib | −14.0626 | 2.96 | Met793 | H-acceptor |
| 4.55 | Leu718 | Hydrophobic | ||
| 3.30 | Leu844 | Hydrophobic | ||
| 4.66 | Lys745 | Hydrophobic | ||
| 3.49 | Cys775 | Halogen bond | ||
| 3.10 | Leu788 | Halogen bond | ||
| 3.13 | Thr790 | Halogen bond | ||
| 3.12 | Arg776 | Halogen bond | ||