Jiangsu Key Laboratory for TCM Formulae Research, Nanjing University of Chinese Medicine, Xianlin Road 138(#), Nanjing 210046, China.
Bioorg Med Chem Lett. 2012 Jan 1;22(1):154-63. doi: 10.1016/j.bmcl.2011.11.041. Epub 2011 Nov 18.
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.
采用转染稳定的人乳腺癌细胞系（MVLN）研究了雌激素受体 α（ER-α）与四物汤系列方剂中各种化合物的结合。在从四物汤系列方剂中测试的 38 种化合物中，有 22 种化合物在 20μg/mL 时的雌激素样活性超过 60%。此外，还使用 FlexX-Pharm 的 ER-α调节剂的功能虚拟筛选对这些化合物的理论亲和力进行了验证。ER-α调节剂功能虚拟筛选的准确性可达 77.27%。结果表明，四物汤系列方剂中的有机酸和黄酮类化合物等一些化合物可以作为选择性雌激素受体调节剂（SERMs），并可进一步选择作为治疗与雌激素相关疾病的潜在药物。
