R基团搜索技术用于硫代氨基甲酸酯类非核苷类逆转录酶抑制剂的分子设计  

Application of an R-group Search Technology into Molecular Design of Thionocarmates Non Nucleoside Reverse Transcriptase Inhibitors

作　　者：仝建波[1] 王洋[2] 雷珊 秦尚尚 TONG Jianbo;WANG Yang;LEI Shan;QIN Shangshang;(1. College of Chemistry ＆ Chemical Engineering, Shaanxi University of Science ＆ Technology, Xi＇an, 710021, Shannxi, China; 2. Key Laboratory of Auxiliary Chemistry ＆ Technology for Chemical Industry, Ministry of Education. Shaanxi University of Science ＆ Technology, Xi＇an 710021, Shaanxi, Chin)

机构地区：[1]陕西科技大学化学与化工学院,陕西西安710021 [2]教育部轻化工助剂化学与技术重点实验室,陕西西安710021

出　　处：《计算机与应用化学》2018年第2期115-125,共11页Computers and Applied Chemistry

基　　金：国家自然科学基金(No.21275094);国家自然科学基金(No.21475081);陕西科技大学研究生创新基金

摘　　要：硫代氨基甲酸酯（TCS）被确认为一种新的非核苷类HIV-1逆转录酶抑制剂。本文采用基于R基团搜索技术的Topomer Co MFA方法。实验一对111个硫代氨基甲酸酯衍生物分子进行了三维定量构效关系分析,得到3D-QSAR模型的q^2为0.616,r^2为0.751,实验二对前60个分子进行同样的分析,得到q^2为0.777,r^2为0.913。两次实验结果表明所建立的模型在统计上都有较好的稳定性和预测能力,但相比之下,实验二更有利于抗艾滋病药物的设计。Thionocarbamates（TCS） was identified as a new HIV-1 non-nucleoside reverse transcriptase inhibitors.The experiment of 3 D quantitative structure activity relationship analysis of 111 thioamidoformate derivatives, 3 D-QSAR model q^2 was 0.616, r^2 was 0.751, the two for the first 60 of the same molecular analysis, q^2 was 0.777, r^2 was 0.913. The results of the two experiments show that the model has good stability and predictability in statistics, but in contrast, in experiment two, more conducive to the design of anti AIDS drugs.

关 键 词：Topomer COMFA 3D-QSAR 硫代氨基甲酸酯(TCS) 

分 类 号：TQ015.9[化学工程] TP391.9[自动化与计算机技术—计算机应用技术]