HIV-1整合酶抑制剂的3D-QSAR研究  

3D-QSAR study of HIV-1 integrase inhibitor

作　　者：仝建波[1] 曹旭 TONG Jian-Bo;CAO Xu(College of Chemistry and Chemical Engineering,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

出　　处：《原子与分子物理学报》2019年第6期889-893,共5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(2015JM2057);陕西科技大学研究生创新基金

摘　　要：采用Topomer CoMFA方法对26个香豆素衍生物进行三维定量构效关系研究,建立了3 D-QSAR模型,所得优化模型的非交叉相关系数、交互验证系数以及外部验证的复相关系数分别为0.973,0.666和0.960,结果表明该模型具有良好的稳定性和预测能力.运用这些信息进行分子对接,在理论上验证所构建的模型具有较高的可信性.此外,QSAR的研究结果可为新药合成提供理论参考.Topomer CoMFA is used to build a three-dimensional quantitative structure activity relationship(3 D-QSAR)model for 26 coumarin derivatives in this paper.The coefficients of cross validation,non-cross validation and external validation are 0.666,0.973 and 0.960,respectively.The result showed that this model has a good stability and a predictive ability.Using this information for molecular docking,it is theoretically verified that the model constructed has high credibility,and the QSAR results could offer a theoretical reference for the pharmaceutical synthesis.

关 键 词：三维定量构效关系 易位体比较分子场 分子对接 

分 类 号：O656[理学—分析化学]