SÀNG LỌC MỘT SỐ HỢP CHẤT ALKALOID ỨC CHẾ EGFR BẰNG PHƯƠNG PHÁP DOCKING PHÂN TỬ ĐỊNH HƯỚNG ĐIỀU TRỊ UNG THƯ PHỔI

Abstract

Objectives: To screen the alkaloid group to find compounds capable of inhibiting epidermal growth factor receptor (EGFR) in lung cancer treatment with high treatment effectiveness and few side effects compared to chemotherapy and radiation therapy. Methods: The Molecular docking method was used to screen alkaloid compounds that inhibited EGFR receptors in the treatment of lung cancer. Results: From 50 compounds, we screened 6 compounds with lower binding energies than the positive control Gefitinib. Then, we evaluated the drug-like properties using five criteria of the Lipinski rule and predicted pharmacokinetic-toxicity parameters (ADMET) to obtain 3 compounds: Berberin chloride, Tetrahydroberberin, and Coptisine chloride with good membrane absorption and distribution, metabolism by the liver, renal excretion, and low toxicity. Conclusion: These potential compounds need further research to develop into drugs to treat lung cancer.