吡喃酮类化合物的3D-QSAR及分子对接研究  

Study on 3D-QSAR and molecular docking of pyranones

作　　者：吴鲁阳 王天浩 冯怡 张星 仝建波 WU Lu-yang;WANG Tian-hao;FENG Yi;ZHANG Xing;TONG Jian-bo(College of Chemistry and Chemical Engineering,Shaanxi Key Laboratory of Chemical Additives for Industry,Shaanxi University of Science&Technology,Xi′an 710021,China)

机构地区：[1]陕西科技大学化学与化工学院陕西省轻化工助剂重点实验室,陕西西安710021

出　　处：《陕西科技大学学报》2020年第6期75-80,86,共7页Journal of Shaanxi University of Science & Technology

基　　金：国家自然科学基金项目(21475081);陕西省自然科学基础研究计划项目(2019JM-237)。

摘　　要：采用易位体比较分子场(Topomer CoMFA)方法对18个吡喃酮类化合物进行三维定量构效关系研究,建立了3D-QSAR模型,主要参数分别为N=3,F=23.879,r 2=0.888,q 2=0.554,r 2 stderr=0.20,q 2 stderr=0.40,SEE=0.199,结果表明所建模型具有良好的预测能力.利用Topomer search技术在ZINC分子数据库中进行虚拟筛选,设计出活性优于模板分子的7个化合物.采用分子对接技术研究了新化合物与大分子蛋白1EE0的作用模式,结果表明,配体分子与1EE0的B/ARG274、B/ARG312、B/LYS67等位点作用显著.Topomer CoMFA was used to build a three-dimensional quantitative structure-activity relationship(3D-QSAR)model for 18 pyranones in this paper,with key parameters as follows:N=3,F=23.879,r 2=0.888,q 2=0.554,r 2 stderr=0.20,q 2 stderr=0.40,SEE=0.199,respectively.The results show that this model had a good predictive ability.Topomer search was employed to select in ZINC molecular database,as a result,a total of 7 new compounds with better activity than template molecules were designed.The interaction mode between the new compounds and the macromolecular protein 1EE0 was explored by Surflex-dock,the results showed that the ligand molecules acted obviously with B/ARG274,B/ARG312,B/LYS67 and other sites of 1EE0.

关 键 词：吡喃酮类化合物 三维定量构效关系 易位体比较分子场 分子设计 分子对接 

分 类 号：O656[理学—分析化学]