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

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q²（q_CoMFA²=0.697，q_CoMSIA²=0.561）和r²（r_CoMFA²=0.998，r_CoMSIA²=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。

3D-QSAR Studies on Diaryltriazines Derivatives as Antitrypanosomal Agents

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 q² value of 0.697 and the non-cross-validated r² value of 0.998. The cross-validated q² value of CoMSIA Model was 0.561 and the non-cross-vaildated r² value was 0.966. The high value of q² and r² 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.