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引用本文格式: Tong jianbo,Wu Lu-Yang,Cao xu,Leishan,Ma yangmin. Molecular Modeling and Design of Arylthiothioindole Derivatives Based on Topomer CoMFA [J]. J. At. Mol. Phys., 2019, 36: 541 (in Chinese) [仝建波,吴鲁阳,曹旭,雷珊,马养民. 基于Topomer CoMFA方法对芳基硫代吲哚衍生物的分子建模与设计 [J]. 原子与分子物理学报, 2019, 36: 541]
 
基于Topomer CoMFA方法对芳基硫代吲哚衍生物的分子建模与设计
Molecular Modeling and Design of Arylthiothioindole Derivatives Based on Topomer CoMFA
摘要点击 116  全文点击 27  投稿时间:2018-07-13  修订日期:2018-08-01
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DOI编号   
中文关键词   易位体比较分子场分析  芳基硫代吲哚衍生物  三维定量构效关系  分子设计
英文关键词   Topomer Comparative Molecular Field Analysis, Arylthioindole, Three-dimensional structure-activity relationship, Molecular design
基金项目   国家自然科学基金,省市自然科学基金
作者单位E-mail
仝建波 陕西科技大学  
吴鲁阳 陕西科技大学 wuluyang@sust.edu.cn 
曹旭 陕西科技大学  
雷珊 陕西科技大学  
马养民 陕西科技大学  
中文摘要
    采用Topomer CoMFA方法对30个芳基硫代吲哚衍生物进行三维定量关系研究,建立了3D-QSAR模型,所得模型的交叉验证相关系数q2,非交叉验证相关系数r2,外部验证的复相关系数Q2ext分别为0.878,0.562,0.985,结果表明该模型具有较好的稳定性和预测能力。Topomer CoMFA模型等势面提供的立体场与静电场可视化图像,直观的揭示了这一系列化合物中不同取代基结构对其生物活性的影响,运用这些信息进行分子设计,在理论上获得了5个具有较高活性的新化合物,该QSAR的实验结果可为合成新药提供理论参考。
英文摘要
    A three-dimensional quantitative relationship study of 30 Arylthioindole derivatives was studied by Topomer CoMFA method, and a 3D-QSAR model was established. The cross validation coefficient q2, the non-cross validation coefficient r2, and the external validation coefficient Q2ext were 0.878, 0.562 and 0.985 respectively. The result showed that this model had good stability and predictive ability. Contour maps of Topomer CoMFA model provide visual field of steric and field of electrostatic , it reveals that structure of compounds of different substituent have effected on its biological activity. Based on the above informations, we designed 5 new compounds with higher activity, the QSAR Results can offer a theoretical reference for the pharmaceutical synthesis.

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