Phytochemicals based therapeutic approaches for Breast cancer targeting: Molecular docking study

Abstract Background: Cancer is a prominent cause of disease burden all over the world. Primary cause of the development of cancer is exposure to potentially hazardous environmental factors and unhealthy lifestyle. Among all types of cancer, breast cancer is most common in women and becomes a public health issue on a global scale. There has been considerable interest in the development of drugs which can target cancer-causing hotspot factors such as mTOR, estrogen receptor alpha, and progesterone receptor to cure breast cancer. The key focus of the present work is to search plant-based phytochemical molecules which can efficiently interact with the targeted proteins responsible for the development and progression of breast cancer using molecular docking studies. Methods: We have screened 1064 phytochemical molecules from plant sources against 5 potential hotspot targets: EGFR kinase domain, Human estrogen receptor alpha ligand-binding domain, FRB fragment of mTOR, Progesterone receptor, and NUDT5 of breast cancer. Results: Our results show that among all molecules, 25 phytochemicals exhibit promising therapeutic potential for breast cancer treatment. Our observation is further strengthened by the available literatures showing the promising therapeutic efficacy exhibited by these lead molecules in in vitro and in vivo cancer models. Conclusion: The virtual screening of phytochemicals hold promise to search potential anticancer drug. Among the lead molecules, Delphinidin 3,5-diglucoside, Baicalein, and Morphine have already been known for their anticancer properties, but the efficacy of Vitexin, IsoSkimmiwallin, Nodifloretin, Jaceosidin and Nepetin have not been explored so far and therefore further in-vitro and in-vivo study is warranted