In silico Evaluation of Selected Compounds from Bergenia ciliata (Haw.) Sternb against Molecular Targets of Breast Cancer

Abstract

Background: A daunting public health issue that mainly affects women is breast cancer. Resistance to drugs applied in the treatment of this cancer as well as their side effects have made it necessary to look for new therapeutic agents. Objectives: The study is aimed at identification of multi-targeted inhibitors of molecular targets associated with breast cancer. Methods: We investigated fifteen compounds from Bergenia ciliata (haw.) Sternb against four major molecular targets of breast cancer viz; estrogen receptor-α (ER-α), progesterone receptor (PR), human epidermal growth factor receptor 2 (HER2/ ERBB2) and epidermal growth factor receptor (EGFR) by docking simulation. Properties describing ADME/T aspects of the potential compounds were also investigated by in silico approach. Results: Among the fifteen compounds investigated, stigmasterol, β-sitosterol, paashaanolactone and afzelechin exhibited more or comparable binding affinity values with the different targets compared to that of native ligands and therefore may be developed as leads for multi-targeted therapy against breast cancer. Conclusion: Considering the molecular docking results and ADME/T analysis, it can be suggested that these compounds can be subjected to further structural modification and in vivo analysis for evaluating the potential of their candidacy as new drugs in the field of treatment and management of breast cancer.