Molecular docking and in-silico study of natural antagonists of ERalpha receptor: Potential candidates against breast cancer

Abstract

Breast cancer is affecting the women in both developing and non-developing countries in a dangerous ratio. Estrogen receptor alpha (ER-α) controls a number of physiological processes. Its over expression is seen in breast cancer. Estrogen positive breast cancer can be treated by hormone therapy, that’s why we focused on anti-estrogen natural molecules. A library of 5022 phytochemicals was searched, and selected top molecules based on their drug scoring. Fulvestrant was used as the reference drug. 4 molecules showed more drug scoring than the standard and these include Kushenol K, Flavobin, Kushenol N and CHEMBL66996 in descending order. All these molecules were further assessed for their other biological activities and found better than the standard. Therefore, these compounds may be used effectively as antagonists of ER-alpha receptor and as potential candidates against breast cancer.