Table 6 Molecular docking scores for curcumin, CCA-1.1, and PGV-1 against wild-type and mutant EGFR.
Drug | Protein | Binding Energy (kcal/Mol) | No of H bonds | Interacting amino acids (Distance) |
|---|---|---|---|---|
Curcumin | EGFR (wild-type) | −11.05 | 1 | Gln684 (2.97) |
EGFR (E709K) | −11.74 | 3 | Gly696 (2.21), Pro699 (3.08), Asn700 (3.44) | |
EGFR (T263P) | −10.12 | 2 | Arg686 (2.98), Glu736 (3.19) | |
EGFR (V774M) | −11.94 | 2 | Asn298 (1.84), Arg831 (2.13) | |
EGFR (L861Q) | −10.51 | 2 | Arg297 (1.92), Leu707 (3.00) | |
CCA-1.1 | EGFR (wild-type) | −12.51 | 2 | Arg53 (1.80), Glu687 (1.79) |
EGFR (E709K) | −11.02 | 3 | Val30 (2.04), Met54 (3.76), Arg297 (1.93) | |
EGFR (T263P) | −11.29 | 1 | Tyr299 (2.02) | |
EGFR (V774M) | −10.91 | 1 | Val30 (2.09) | |
EGFR (L861Q) | −12.62 | 1 | Val689 (3.13) | |
PGV-1 | EGFR (wild-type) | −13.87 | 1 | Arg686 (1.84) |
EGFR (E709K) | −10.73 | 1 | Leu777 (2.29) | |
EGFR (T263P) | −10.37 | – | – | |
EGFR (V774M) | −10.58 | 1 | Leu861 (3.09) | |
EGFR (L861Q) | −11.82 | 2 | Phe723 (2.12), Lys875 (2.85) |
