Results of docking showed that EGFR had a strong bond with ellagic acid since it was the most favorable with the lowest energy value (–2.892 kcal/mol) when compared to curcumin and quercetin (Table 1.7). In addition, there was strong interaction between K-ras oncogene protein and quercetin with lowest energy (–1.154 kcal/mol) that was most favorable when compared to curcumin and ellagic acid. In addition, the strongest interaction for TP53 was with quercetin when compared to other two compounds with lowest energy (0.809 kcal/mol) according to the docking analysis.
Table 1.7 Docking result of the EGFR, K-ras oncogene protein, and TP53.
| Protein | Compounds | Binding energy (kcal/mol) |
| EGFR | Curcumin | 5.320 |
| Ellagic acid | –2.892 | |
| Quercetin | –1.249 | |
| K-ras oncogene protein | Curcumin | 2.730 |
| Ellagic acid | 0.921 | |
| Quercetin | –1.154 | |
| TP53 | Curcumin | 1.633 |
| Ellagic acid | 0.054 | |
| Quercetin | –0.809 |
1.4 Conclusion
In a nutshell, EGFR was successfully docked with curcumin, ellagic acid, and quercetin. Besides that, the same approach of docking simulation was performed for K-ras oncogene protein and TP53. Among the three protein models, EGFR had a strong interaction with ellagic acid due to the lowest energy value while K-ras oncogene protein and TP53 had a strong interaction with quercetin as the binding energy was the lowest. Consequently, result from this study will aid in designing a suitable structure-based drug. However, wet lab must be carried out to verify the results of this study.
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