title: Discovery of estrogen receptor α modulators from natural compounds in Si-Wu-Tang series decoctions using estrogen-responsive MCF-7 breast cancer cells.
abstract: The binding between the estrogen receptor α (ER-α) 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 μg mL(-1). Furthermore, theoretical affinity of these compounds was certificated using the functional virtual screen of ER-α modulators by FlexX-Pharm. The accuracy of functional virtual screening of ER-α 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.
authors.affiliation: Jiangsu Key Laboratory for TCM Formulae Research, Nanjing University of Chinese Medicine, Xianlin Road 138(#), Nanjing 210046, China.
authors.forename: Li
authors.initials: L
authors.lastname: Liu
authors.forename: Hongyue
authors.initials: H
authors.lastname: Ma
authors.forename: Yuping
authors.initials: Y
authors.lastname: Tang
authors.forename: Wenxing
authors.initials: W
authors.lastname: Chen
authors.forename: Yin
authors.initials: Y
authors.lastname: Lu
authors.forename: Jianming
authors.initials: J
authors.lastname: Guo
authors.forename: Jin-Ao
authors.initials: JA
authors.lastname: Duan
mesh_terms: D000818:Animals; D045744:Cell Line, Tumor; D002626:Chemistry, Pharmaceutical / Q000379:methods*; D018360:Crystallography, X-Ray / Q000379:methods; D015195:Drug Design; D004365:Drugs, Chinese Herbal / Q000494:pharmacology*; D020847:Estrogen Receptor Modulators / Q000494:pharmacology; D047628:Estrogen Receptor alpha / Q000378:metabolism*; D004967:Estrogens / Q000378:metabolism*; D047309:Flavones / Q000737:chemistry; D006801:Humans; D051379:Mice; D008956:Models, Chemical; D008958:Models, Molecular; D008968:Molecular Conformation; D011485:Protein Binding; D014162:Transfection
chemical_list: D004365:Drugs, Chinese Herbal; D020847:Estrogen Receptor Modulators; D047628:Estrogen Receptor alpha; D004967:Estrogens; D047309:Flavones; C403258:si-wu-tang