Discovery of estrogen receptor I+/- modulators from natural compounds in Si-Wu-Tang series decoctions using estrogen-responsive MCF-7 breast cancer cells

• Published in: Bioorganic & medicinal chemistry letters Vol. 22; no. 1; pp. 154 - 163
• Main Authors: Liu, Li, Ma, Hongyue, Tang, Yuping, Chen, Wenxing, Lu, Yin, Guo, Jianming, Duan, Jin-Ao
• Format: Journal Article
• Language: English
• Published: 01.01.2012
• ISSN: 0960-894X
• DOI: 10.1016/j.bmcl.2011.11.041

The binding between the estrogen receptor alpha (ER- alpha ) and a variety of compounds in traditional Chinese formulae, Si-Wu-Tang (SWT) series decoctions, was studied using a stably-transfected human breast cancer cell line (MVLN). In 38 compounds tested from SWT series decoctions, the estrogen-like activity of 22 compounds was above 60% in 20 mu g mL-1. Furthermore, theoretical affinity of these compounds was certificated using the functional virtual screen of ER- alpha modulators by FlexX-Pharm. The accuracy of functional virtual screening of ER- alpha modulators could reach to 77.27%. The results showed that some compounds, such as organic acids and flavones in SWT series decoctions could be used as selective estrogen receptor modulators (SERMs) and could be selected for further development as potential agents for estrogen related diseases.