Virtual Screening and Molecular Docking Studies with Organosulfur and Flavonoid Compounds of Garlic Targeting the Estrogen Receptor Protein for the Therapy of Breast Cancer

Abstract

Breast cancer is becoming the leading risk factor for death, affecting millions of women. This cancer develops several desirable properties that impair the maintenance of a regular mammary gland in females. The overexpansion of ER-alpha protein can be driven by stimulating estrogen hormone gene expression in living organisms, which may lead to the improvement and advancement of various breast cancers. As a result, it covers a wide range of biochemical therapeutic targets in clinical research. The competence and binding capacity of several phytochemical constituents (organosulfur compounds and flavonoids) from Allium sativum L. (garlic) addressing the breast cancer target protein, ER-alpha (3ERT), were evaluated in the current research. The chemicals investigated in this study were found to have a significant association with the 3ERT molecule. Alliin had the best lipid-soluble compound contact with 3ERT (-4.8 Kcal/mol), whereas S-Allylmercaptocysteine had the best water-soluble compound interaction with 3ERT (-4.6 Kcal/mol). Among all flavonoids tested, kaempferol, a flavonoid phytocompound, had the maximum binding energy (-8.0 Kcal/mol). Flavonoid analogs have been found to have a higher affinity for protein 3ERT than the organosulfur compounds examined, leading to extensive in vitro research.