Table 4.
Molecular Docking Analysis Results of Curcumin, CUCM-36 and Gefitinib Compounds.
| Drug | Protein | Binding energy* (kcal/Mol) | No of H bonds (drug-enzyme) | Interacting amino acids |
|---|---|---|---|---|
| Gefitinib | EGFR | −7.5 | 3 | Lys745, Gly768 and Glu863 |
| EGFR(V769L) | −6.8 | 1 | Leu862 | |
| EGFR(K846R) | −8.2 | 3 | Lys745, Arg748 and Glu762 | |
| Curcumin | EGFR | −7.8 | 5 | Arg23, Ser246, Lys261 and Asn604 |
| EGFR(V769L) | −8.0 | 7 | Arg23, Ser246, Arg244, Lys261 and Asn604 | |
| EGFR(K846R) | −8.1 | 3 | Gly696, Arg429 and Arg705 | |
| CUCM-36 | EGFR | −8.5 | 3 | Lys745, Lys754, Arg748 |
| EGFR(V769L) | −9.60 | 4 | Lys745, Arg748, Gly863, Ala864 | |
| EGFR(K846R) | −9.2 | 4 | Lys745, Arg748, Val765, Gly863 | |
*
The change in binding free energy is related to the inhibition constant as per the following the equation: ΔG = RT in Ki, where R is the gas constant 1.987 cal K−1 Mol−1, and T is the absolute temperature assumed to be 298.15 K.