<i>Oxalis corniculata</i> ‐Derived Bioactive Compounds Target Hormone Receptors in Breast Cancer: HPLC‐ESI‐MS/MS Analysis, Cytotoxicity, and Computational Studies

Abstract Breast cancer is the leading global health concern for women. This study aimed to evaluate the antiproliferative property of Oxalis corniculata ethanolic extract, phytochemical identification, and in silico analysis of phytomolecules against estrogen receptor (ER), progesterone receptor (PR), and human epidermal growth factor receptor 2 (HER2) associated with breast cancer. Phytochemicals of plant extract were analyzed by HPLC‐ESI‐MS/MS and cytotoxicity was evaluated in human breast cancer cells MCF‐7 and MDA‐MB‐231. A molecular docking study was conducted via AutoDock 4 and AutoDock Vina tools and simulation through GROMACS software. Various phenolic acids and flavonoids were identified in the plant extract. MTT assay showed the IC 50 value of the extract against MCF‐7 cells was 111.75 µg/mL and for MDA‐MB‐231 cells; it was 157.42 µg/mL, whereas being less‐toxic to normal Vero cells. The molecular docking data revealed that diosmin, kaempferol‐3‐O‐alpha‐L‐rhamnoside, and orientin showed the lowest binding energy with ER (B.E = −9.278 and −10.52 kcal/mol), HER (B.E = −9.828 kcal/mol), and PR (B.E = −8.938 kcal/mol), respectively. MD simulation analysis showed stable interactions of the biomolecules with receptor proteins. The findings of this study indicated that O. corniculata natural products can be used in the development of anticancer drugs in the management of breast cancer.