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. 2023 Oct 20;13(44):30753–30770. doi: 10.1039/d3ra05310e

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