苯氨基磺酸衍生物作为HPTPβ抑制剂的 Topomer CoMFA研究及分子对接  

Topomer CoMFA study and molecular docking of phenylsulfamic acid derivatives as HPTPβ inhibitors

作　　者：仝建波[1,2] 冯怡 王天浩 张星 TONG Jian-Bo;FENG Yi;WANG Tian-Hao;ZHANG Xing(Shaanxi University of Science and Technology,Xi'an 710021,China;Shaanxi Key Laboratorc of Chemical Additives for Industry,Xi'an 710021,China)

机构地区：[1]陕西科技大学,西安710021 [2]陕西省轻化工助剂重点实验室,西安710021

出　　处：《原子与分子物理学报》2020年第5期669-676,共8页Journal of Atomic and Molecular Physics

基　　金：国家自然科学基金(21475081);陕西省自然科学基础研究计划(2019JM-237);陕西科技大学研究生创新基金。

摘　　要：采用Topomer CoMFA方法对27个苯氨基磺酸衍生物进行了三维定量构效关系研究.得到了3D-QSAR模型,其交互验证系数q^2为0.713,非交叉相关系数r^2为0.995,主成分数N为6,标准估计误差SEE为0.183.结果表明该模型有较好的预测能力.采用Topomer Search技术在ZINC数据库中进行R基的筛选,并设计了5个新分子,最后用分子对接技术研究了新分子与苯氨基磺酸衍生物大分子蛋白的作用模式,从结果中可以看到,新分子与苯氨基磺酸衍生物蛋白的A/ARG220、A/ARG63和A/ASN115位点作用显著.Topomer CoMFA was used to build a three-dimensional quantitative structure-activity relationship(3D-QSAR) model for 27 Aminosulfamic acid derivative in this paper, The mutual verification coefficient q^2 is 0.713, the non-cross correlation coefficient r^2 is 0.995 the principal component number N is 6, and the standard estimation error SEE is 0.183. The results show that the model has better predictive ability. The Topomer Search was used to screen the R-based gene in the ZINC database, and 5 new molecules. Finally, by using molecular docking, the action mechanism of new molecule and Aminosulfamic acid derivative was studied, and the results showed that the new molecule act obviously with A/ARG220, A/ARG63 and A/ASN115 sites of protease.

关 键 词：三维定量构效关系 苯氨基磺酸衍生物 分子设计 分子对接 生物工程 

分 类 号：O656[理学—分析化学]