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引用本文格式: Tang Zi-Qiang,Feng Hui,Feng Chang-Jun. CoMFA Model and Molecular Design of Anti-gastric Cancer Activity for Thienopyrimidine Derivatives [J]. J. At. Mol. Phys., 2021, 38(3): 031006 (in Chinese) [唐自强,冯惠,冯长君. 噻吩并嘧啶衍生物抗胃癌活性的CoMFA模型与分子设计 [J]. 原子与分子物理学报, 2021, 38(3): 031006]
 
噻吩并嘧啶衍生物抗胃癌活性的CoMFA模型与分子设计
CoMFA Model and Molecular Design of Anti-gastric Cancer Activity for Thienopyrimidine Derivatives
摘要点击 98  全文点击 10  投稿时间:2020-03-04  修订日期:2020-03-28
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DOI编号   
中文关键词   噻吩并嘧啶衍生物  抗胃癌活性  比较分子力场分析  分子设计
英文关键词   thienopyrimidine derivative  anti-gastric cancer activity  comparative molecular field analysis  molecular design
基金项目   国家自然科学基金(21075138); 结构化学国家重点实验室开放基金(2016028)
作者单位E-mail
唐自强 徐州技师学院 tzq63@163.com 
冯惠 徐州工程学院 fenghuixzjs@sina.com 
冯长君 徐州工程学院 fengcj@xzit.edu.cn 
中文摘要
    基于比较分子力场分析(CoMFA)方法建立25种噻吩并嘧啶衍生物抗胃癌活性(pM)的三维定量构效关系(3D-QSAR)。训练集中20个化合物用于建立预测模型,测试集6个化合物(含模板分子)作为模型验证。已建立的CoMFA模型的交叉验证系数(Rcv2)、非交叉验证系数(R2)分别为0.369、0.831,说明所建模型具有较强的稳定性和良好的预测能力。该模型中立体场、静电场贡献率依次为40.9%、59.1%,表明影响抑藻活性(pI)的主要因素是取代基的库仑力、氢键及配位,其次是取代基的疏水性和空间位阻。基于此研究结果,设计了4个具有较高抗胃癌活性的新化合物,有待医学实验验证。
英文摘要
    Based on the comparative molecular field analysis(CoMFA) method, three dimensional quantitative structure-activity relationships(3D-QSAR) between the molecular structures and their anti-gastric cancer activity (pM) of 25 thienopyrimidine derivatives were established. Twenty compounds in the training set were served to build the predicting models, and the test set of six compounds(containing template molecule 13) were used to validate the models. The coefficients of the cross-validation (Rcv2) and non cross-validation (R2) for CoMFA model established in this study were 0.369 and 0.831, respectively. The results showed that the model had strong stability and good predictability.In this model,the contributions of the steric and electrostatic fields were 40.9% and 59.1%,respectively, indicating that the main factor to impact on pM was the Coulomb force, hydrogen bonds and coordination of substituted groups,followed by hydrophobic factor and steric hindrance of substituted groups. Base on the results and discussion, we also designed four novel molecules with satisfied predictions activity for the further experimental validation.

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