陕西科技大学学报（自然科学版）2016，Vol.34Issue(2)：134-138,5.
H IV-1逆转录酶抑制剂的3 D-QSA R和分子对接研究
Study on 3D-QSAR and molecular docking of HIV-1 reverse transcriptase inhibitors
摘要
Abstract
In this study , using molecular docking and three-dimensional quantitative struc-ture-activity relationship as a method to study the interaction betw een a series of diaryl ani-line analogues and HIV-1 non nucleoside reverse transcriptase ,through the establishment of three-dimensional quantitative structure-activity relationship model and multiple linear re-gression (MLR) model study the relationship between structure and biological activity of the drug moleculesl .The correlation coefficient (Rcum ) of MLR is 0 .949 ,the correlation coeffi-cient (QCV ) is 0 .799 ,the results show that the three-dimensional quantitative structure-activ-ity relationship has good prediction ability for the anti HIV activity of the compound .The binding model of small molecule drugs and macromolecular HIV-1 reverse transcriptase ac-tive amino acid residues was studied by molecular docking .It is a good guide for the design and synthesis of new anti AIDS drugs .关键词
HIV-1逆转录酶/三维定量构效关系/多元线性回归/分子对接Key words
HIV-1 reverse transcriptase/three-dimensional quantitative structure-activity re-分类
化学化工引用本文复制引用
仝建波,吴英纪,白敏..H IV-1逆转录酶抑制剂的3 D-QSA R和分子对接研究[J].陕西科技大学学报（自然科学版）,2016,34(2):134-138,5.基金项目
国家自然科学基金项目 （）
