%0 Journal Article
%T Three-dimensional quantitative structure activity relationship of flavonoids and estrogen receptor based on docking<br>黄酮类化合物与雌激素受体作用的三维定量构效关系
%A WU Yang
%A WANG Yong
%A ZHANG AiQian
%A YU HongXia
%A WANG LianSheng School of Environment
%A The State Key Laboratory of Pollution Control
%A Resources Reuse
%A Nanjing University
%A Nanjing
%A China
%A Shanghai Institute of Material Medical
%A Shanghai
%A <br>邬旸
%A 王雍
%A 张爱茜
%A 于红霞
%A 王连生
%J 科学通报
%D 2010
%I 
%X Flavonoids are endocrine disrupting compounds that occur ubiquitously in foods of plant origin. The 3D-QSAR model based on ligand-receptor docking is established between 20 flavonoids and estrogen receptor alpha (ERα), which may provide further theoretical basis for researching relationship between flavones and estrogen. Comparative molecular field analysis (CoMFA) was employed and the best result of cross-validation and non cross validation were 0.845 and 0.988, respectively. Correspondingly, molecular similarity index analysis (CoMSIA) was employed and the result of cross-validation and non cross validation were 0.670 and 0.990, respectively. The CoMFA /CoMSIA and docking results revealed the structural features for estrogen activity and key amino acid residues in binding pocket, and provided an insight into the interaction between the ligands and these amino acid results.
%K flavonoids
%K ligand-receptor docking
%K three-dimensional quantitative structure activity relationship (3D-QSAR)
%K comparative molecular field analysis (CoMFA)
%K molecular similarity index analysis (CoMSIA)<br>黄酮类化合物
%K 受体-配体对接
%K 三维定量构效关系
%K (3D-QSAR)
%K 比较分子场分析
%K (CoMFA)
%K 比较分子相似性指数
%K (CoMSIA)
%U http://www.alljournals.cn/get_abstract_url.aspx?pcid=01BA20E8BA813E1908F3698710BBFEFEE816345F465FEBA5&cid=7C7E63796F062382A606A3A9833B8C05&jid=B40D4BA57FF46E45205A09B4DC283152&aid=6B92EF288E3B91BEBC1E7A59868DD6DC&yid=140ECF96957D60B2&vid=E514EE58E0E50ECF&iid=0B39A22176CE99FB&sid=7C72DBC13F2D71EC&eid=12DC19455C3A2FA8&journal_id=0023-074X&journal_name=科学通报&referenced_num=0&reference_num=28