| 引用本文: | 章建军,胡纯琦,王建平,施政.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[J].中国现代应用药学,2017,34(2):156-160. |
| ZHANG Jianjun,HU Chunqi,WANG Jianping,SHI Zheng.3D-QSAR Studies on Diaryltriazines Derivatives as Antitrypanosomal Agents[J].Chin J Mod Appl Pharm(中国现代应用药学),2017,34(2):156-160. |
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| 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q2（qCoMFA2=0.697，qCoMSIA2=0.561）和r2（rCoMFA2=0.998，rCoMSIA2=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。 |
| 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 |
| DOI：10.13748/j.cnki.issn1007-7693.2017.02.002 |
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| 基金项目:国家自然科学基金（81502926） |
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| 3D-QSAR Studies on Diaryltriazines Derivatives as Antitrypanosomal Agents |
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ZHANG Jianjun1, HU Chunqi2, WANG Jianping1, SHI Zheng1
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1.Zhejiang Hospital of Traditional Chinese Medicine, Hangzhou 310006, China;2.College of Chemistry and Chemical Engineering, Shaoxing University, Shaoxing 312000, China
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| Abstract: |
| 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. |
| Key words: antitrypanosomal activity triazines 3D-QSAR CoMFA CoMSIA |
