In Silico Study on Estrogens Receptor Modulators as Anti-cancer Agents

Abstract

The clinical selective estrogen receptor modulator tamoxifen is most commonly used drug for the treatment of estrogen positive breast cancer and has been preventing lives worldwide. The pioneering drug; tamoxifen used in both treatment and prevention of estrogen positive breast cancer and also addressing new research for selective estrogen receptor modulators (SERMs). Based on these for current study 20 tamoxifen derivatives has been designed for in silico study. For the present work, we had already selected known estrogen modulators along with 20 designed molecules for molecular docking study against estrogen using PDB 3ERT. Designed molecules showed docking interaction with active site amino acids by hydrogen bond as well as VDW interactions. The knowledge obtained from this study like, total energy, and interaction with amino acids suggested necessary binding interactions used to optimize lead molecule. These findings can be utilizing for development of new anticancer agents with reduced side effects.

Keywords: Tamoxifen derivatives, estrogens receptor modulators, anti-cancer agents