梨形四膜虫细胞毒性苯酚类似物的三维定量结构毒性相关研究

Three dimension quantitative structure toxicity relationship study of cytoxicitic phenolic analogues against Tetrahymena pyriformis

目的使用比较分子相似性指数分析(CoMSIA)方法对梨形四膜虫细胞毒性苯酚类似物进行三维定量结构毒性相关(3D-QSTR)研究。方法系统分析了立体场、静电场、疏水场对三维结构毒性模型的影响,并建立相应的3D-QSTR预测模型。结果使用静电场与疏水场协同作用建立了具有良好可靠性和预测能力的3D-QSTR模型(Q2=0.767,r2=0.933)。结论模型具有良好的预测能力,对苯酚类似物的结构修饰具有指导作用。

Objective To use the comparative molecular similarity indices analysis（CoMSIA） for constructing three dimension quantitative structure-toxicity relationship（3D-QSTR） models of phenolic analogues with cytotoxicity against Tetrahymena pyriformis.Methods The contribution of hydrophobic,electrostatic and steric property to 3D-QSTR models were analyzed comprehensively.The optimized 3D-QSTR model was constructed by CoMSIA using electrostatic and hydrophobic properties for phenolic analoguesResults The model had good stability（Q2=0.767） and predictive ability（r2=0.933）.Conclusion The electrostatic and hydrophobic counter maps from CoMSIA could guide the structural modification of phenolic analogues directly.