重庆医学2012，Vol.41Issue(5)：466-468,471,4.DOI:10.3969/j.issn.1671-8348.2012.05.019
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
摘要
Abstract
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 pyri-formis. 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 ana-loguesResults 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.关键词
三维定量构毒关系/比较分子相似性指数分析/苯酚类似物Key words
three dimension quantitative structure toxicity relationship/comparative molecular similarity indices analysis/phenolic analogues引用本文复制引用
王远强,刘跃辉,丁元,张娅,林治华..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[J].重庆医学,2012,41(5):466-468,471,4.基金项目
国家自然科学基金资助项目(60873103) （60873103）
重庆市科委自然科学基金资助项目(CSTC,2010BB5306) （CSTC,2010BB5306）
重庆市教委科学技术研究项目(KJ100801). （KJ100801）
