Molecular docking based investigation on the emetine as EGFR inhibitor in colorectal cancer
Molecular docking based investigation on the emetine as EGFR inhibitor in colorectal cancer
Tooba Abdizadeh,1,*
1. Clinical Biochemistry Research Center, Basic Health Sciences Institute, Shahrekord University of Medical Sciences, Shahrekord, Iran
Introduction: Colorectal cancer is one of the most common malignancies in the world that needs serious attention. One of the causes of this cancer is the dysregulation of the epidermal growth factor receptor (EGFR), which plays an important role in functioning cell division, differentiation, apoptosis, and migration. Therefore, in this study, emetine with potential anticancer activity was investigated for its binding affinity to the EGFR receptor in colorectal cancer.
Methods: The EGFR protein 3D structure was retrieved from the Protein Data Bank, and the molecular docking was carried out using AutoDock software. The 3D structures of emetine and erlotinib (control compound) were obtained from Pubchem and converted into PDB format by AutoDock software. Then, these compounds were docked into the active site of EGFR (PDB ID: 1M17) by AutoDock software.
Results: Molecular docking results showed that the emetine compound had a good binding towards EGFR protein by forming two hydrogen bonds with K721 and E738. Also, the emetine compound was presented for computational ADMET and Lipinski analysis.
Conclusion: Emetine has a high potential to inhibit the EGFR enzyme and can show promising results in colorectal cancer treatment after further studies.