مقالات پذیرفته شده در نهمین کنگره بین المللی زیست پزشکی
Exploring the luteolin as EGFR inhibitor on gastric cancer based on molecular docking
Exploring the luteolin as EGFR inhibitor on gastric cancer based on molecular docking
Tooba Abdizadeh,1,*
1. Clinical Biochemistry Research Center, Basic Health Sciences Institute, Shahrekord University of Medical Sciences, Shahrekord, Iran
Introduction: Gastric cancer has become the fourth most common type of cancer and is the second leading cause of cancer-related death worldwide. Gastric cancer is often diagnosed at an advanced stage, and its treatment has seen little progress; the median overall survival (OS) in this group remains less than 1 year. EGFR belongs to the receptor tyrosine kinase family and is frequently found in various cancer types. Its signaling pathways play important roles in promoting cell proliferation, survival, angiogenesis, and metastasis, making it an attractive target for therapeutic intervention. This study investigated the luteolin effect as an EGFR inhibitor on gastric cancer by the molecular docking procedure.
Methods: The three-dimensional structure of luteolin was retrieved from PubChem (CID: 5280445), and the crystal structure of EGFR was obtained from the RCSB site (PDB: 4HJO). The molecular docking was performed by Autodock software and using UCSF Chimera and Autodock software, extra molecules, adding hydrogen, adding charge, removing and converting protein and ligands to Pdbqt. The molecular docking on the protein and ligand was performed, and the obtained results were analyzed using the Discovery Studio.
Results: The binding free energy of the luteolin in the active site of the EGFR protein was -5.25 kcal/mol. The luteolin forms two hydrogen bonds with amino acid residues of Met742 and Cys751, and an H-arene with Asp831 in the interaction with the receptor.
Conclusion: The findings of this study showed that the luteolon bonding to the receptor resulted in the inhibition of EGFR protein. Therefore, luteolin can be further explored as a chemotherapeutic agent for the treatment of gastric cancer.