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.

Antibacterial Efficiency and Phytochemical Assessment of Stereospermum Chelonoides (L.F.) DC Flower and Leaf Mixed Powder Extracts

“…1H and 13C NMR experiments also confirmed quercetin in ethanol extracts of this plant. Intramolecular H bonding between the 4oxo group and the 3-and 5-hydroxy groups, and on intermolecular association [76][77][78][79][80][81] . The flavanol-type flavonoid quercetin has increased in popularity because of its ability to modulate signal transduction pathways.…”

“…bioavailability of quercetin is poor it will be necessary to develop quercetin analogues to maximize the full chemopreventive potential of the compound. This review will explore the structural and mechanistic properties of quercetin as they relate to its ability to act as a chemo preventive compound 78,79,80,81 . Oglycoside derivatives of Quercetin are of two types, they are 3-O-glycoside and other O-glycoside derivatives.…”

In Silico Screening of Leguminosae Phytochemicals as Potential Inhibitors of Lung Cancer: A Structure-Based Multi-Targeted Molecular Docking Analysis

“…Lung cancer is currently the leading cause of cancer-related deaths worldwide. [1][2] It is responsible for more deaths than colorectal, cervical and breast cancer combined. 3 In 2012, 1.6 million people worldwide died from lung cancer, and this number was projected to continue increasing.…”