Molecular Docking Studies with Garlic Phytochemical Constituents to Inhibit the Human EGFR Protein for Lung Cancer Therapy

Abstract

In both developed and emerging economies, carcinoma is one of the most frequent malignancies. Non-small cell lung cancer accounts for 80% of all melanoma within India. The basic concept of molecular precision medicine for lung cancer is the EGFR (Epidermal growth factor receptor), which belongs to the tyrosine kinase receptor family (RTKs). Garlic (Allium sativum L), an Indian Traditional spice from the Allium family, appears to be capable of inhibiting cancer cell formation through an apoptotic route. In the present research, the competence and binding ability of various phytochemical compounds from garlic targeting lung melanoma marker protein were assessed. Garlic's medicinal benefits are assumed to be due to key components within the elemental composition, such as organosulfur compounds and flavonoids. There were 19 compounds along with 2 reference compounds that were used for molecular docking purposes. The study revealed that the chemicals investigated are bound effectively to EGFR. When compared to water-soluble and lipid-soluble organosulfur compounds, garlic flavonoids had the anticipated free energy of interaction. Especially in contrast to Alliin, S-Methyl-L-cysteine, Kaempferol, Quercetin, Myrecetin, Apigenin along with Erlotinib demonstrated excellent interaction. Alliin, the much more prevalent component throughout the whole garlic bulb, has a stronger affinity via intermolecular hydrogen bonding, with a binding energy of -7.4 kcal/ Mol. The water-soluble chemical S-Methyl-L-cysteine also had positive interactions with EGFR (-7.3 Kcal/mol). Among the flavonoid groups studied, Quercetin, Myrecetin and Apigenin were found to be the best suitable compound with a binding energy of -8.5 kcal/ Mol. The current findings pave the way for a deeper understanding of garlic's active substance interactions with EGFR. The substances discovered might be utilised as a prototype for anti-cancer treatmentHowever, more research into these compounds' biochemical functions is required before they can be used to treat lung cancer.