文献类型：期刊文献

中文题名：新型二芳基三嗪类抗锥体虫病化合物的三维定量构效关系研究

英文题名：3D-QSAR Studies on Diaryltriazines Derivatives as Antitrypanosomal Agents

作者：章建军[1];胡纯琦[2];王建平[1];施政[1]

机构：[1]浙江省中医院;[2]绍兴文理学院化学化工学院

年份：2017

卷号：34

期号：2

起止页码：156

中文期刊名：中国现代应用药学

外文期刊名：Chinese Journal of Modern Applied Pharmacy

收录：CSTPCD、、CSCD_E2017_2018、CSCD

基金：国家自然科学基金(81502926)

语种：中文

中文关键词：抗锥体虫活性;三嗪类;三维定量构效关系;比较分子场分析法;比较分子相似性指数分析法

外文关键词：antitrypanosomal activity; triazines; 3D-QSAR; CoMFA; CoMSIA

中文摘要：目的建立具有预测能力的新型二芳基三嗪类抗锥体虫病化合物三维定量构效关系(3D-QSAR)模型。方法通过对具有抗锥体虫活性的二芳基三嗪类化合物库进行结构分析,利用比较分子场分析法(CoMFA)和比较分子相似性指数分析法(CoMSIA),建立3D-QSAR模型。结果模型具有较高q^2(q_(CoMFA)~2=0.697,q_(CoMSIA)~2=0.561)和r^2(r_(CoMFA)~2=0.998,r_(CoMSIA)~2=0.966)值,表明2组模型具有较高的拟和能力及预测能力。结论建立的CoMFA和CoMSIA模型均具有良好的预测能力,为设计更高活性的新型二芳基三嗪类抗锥体虫病化合物提供了理论依据和研究方向。

外文摘要：OBJECTIVE To develop a predictable three-dimensional quantitative structure activity relationship（3D-QSAR） model for designing novel diaryltriazines derivatives as antitrypanosomal agents. METHODS A series of diaryltriazine derivatives which had antitrypanosomal activity were subjected to 3D-QSAR studies using the comparative molecular field analysis（CoMFA） and comparative molecular similarity indices analysis（CoMSIA） approaches. RESULTS The CoMFA model includes steric and electrostatic fields for the training set with the crossvalidated q^2 value of 0.697 and the non-cross-validated r^2 value of 0.998. The cross-validated q^2 value of CoMSIA Model was 0.561 and the non-cross-vaildated r^2 value was 0.966. The high value of q^2 and r^2 indcated that the two model had high ability of fitting and forecasting. CONCLUSION The estabilished CoMFA and CoMSIA models have good predictive power, and provid a good insight into the SAR in 3D space and a promising guideline in designing more potent diaryltriazines derivatives.