摘要
采用分子对接方法完成了分子结构复杂多样的74个化合物的叠合,应用比较分子相似性指数分析方法(CoMSIA)研究了化合物与雌激素β受体(ERβ)之间的三维定量结构-活性关系(3D-QSAR),建立了相关性显著、预测能力强的定量模型(q2=0.533,r2=0.870,rp2re=0.787)。CoMSIA和对接结果从一个侧面揭示了影响雌激素活性的分子结构特征和可能的分子机理。
As environmental endocrine disrupting chemicals（EDCs）,estrogen chemicals may affect the functions of natural hormones in human and wildlife.The interaction mechanism between estrogen receptor and potential ligands receives more and more concern in recent years.In present study,using docking method to align 74 endocrine chemicals,a 3D-QSAR model with good fitting,robustness and high prediction（q2=0.533,r2=0.870,r2pre=0.787） is developed by comparative molecular similarity indices analysis（CoMSIA） method.The CoMSIA and docking results reveal the relationship between molecular structural features and estrogenic activity and provide an insight into the understanding of molecular mechanism of estrogenic activity for estrogen chemicals.
出处
《桂林理工大学学报》
CAS
北大核心
2010年第4期625-631,共7页
Journal of Guilin University of Technology
基金
广西教育厅科研项目(200708LX265)
