含硫芳香族化合物发光菌毒性的3D—QSAR研究

利用比较分子力场分析法（CoMFA)与比较分子相似指数分析法（COMSIA）研究了29种含硫芳香族化合物对发光菌的急性毒性与其结构间的三维构效关系（3D－QSAR）,得到了具有较强预测能力的3D－QSAR模型,并在此基础上剖析了这批含硫芳香族化合物结构与活性之间的内在关系,深入探讨化合物的毒性作用机理。     

Combining docking and comparative molecular similarity indices analysis （COMSIA） to predict estrogen activity and probe molecular mechanisms of estrogen activity for estrogen compounds

Estrogen compounds are suspected of disrupting endocrine functions by mimicking natural hormones, and such compounds may pose a serious threat to the health of humans and wildlife. Close attention has been paid to the prediction and molecular mechanisms of estrogen activity for estrogen com- pounds. In this article, estrogen receptor a subtype （ERa） -based comparative molecular similarity indices analysis （COMSIA） was performed on 44 estrogen compounds with structural diversity to find out the structural relationship with the activity and to predict the activity. The model with the significant correlation and the best predictive power （R^2= 0.965, Q^2 LOO： 0.599, R^2 pred ： 0.825） was achieved. The 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 residues.