Analyzing Efficacy of Allium sativum L. Phytoconstituents with Epidermal Growth Factor Receptor (PDB:1M17) Target Protein of Lung Adenocarcinoma: Molecular Docking Studies

Abstract

options, including surgery, chemotherapy, and immunotherapy. Factors such as late diagnosis, drug resistance, adverse effects, high cost of medication approval, and low drug efficacy further make the condition chaotic. Epidermal growth factor receptor (EGFR) (PDB ID: 1m17) is one of the target proteins of lung cancer and is preferred for determining the most effective and promising drugs from plant extracts. Allium sativum L., which has been used since ancient times in the treatment of various diseases, has been reported to have some sulfurous compounds having an anticancer effects. Methods: Herein, molecular docking was used to dock the phytochemicals of Allium sativum L. on EGFR (1m17) target proteins to determine know its exact efficacy. Auto Dock Vina or 4.2, BIOVIA Discovery Studio, and Pymol were used for docking and visualization of the docked complex to calculate the binding energy score and amino acid residues of the binding pocket. Result: Out of fifty-four compounds of garlic, only 21 compounds have drug-like properties used for further docking. Molecular docking revealed that out of a total of 21 docked compounds, only five phytoconstituents, allixin (−5.9), carvacrol (−5.8), alliin (−4.6), sally-cysteine (−4.2), and 2,6-Dimethylpyrazine (−4.2), have better efficacy for EGFR. Conclusion: Allixin and carvacrol have potential as anticancer drugs and can be used as therapeutic agents in in vitro and in vivo studies of drug design for lung cancer treatment. This research will serve as a strong foundation for future research and the development of therapeutic application techniques for medications made from various plant extracts.