原子与分子物理学报2016，Vol.33Issue(6)：963-972,10.DOI:10.3969/j.issn.1000-0364.2016.12.002
HIV-1逆转录酶的分子对接及运动功能相关性分析
Molecular docking and motion-function correlation analysis of HIV-1 reverse transcriptase
摘要
Abstract
Study the relationship between the activity and physiological function of the reverse transcriptase, and the molecular recognition between N - acetyl - β - aryl -1 , 2 - dide - hydroethylamines and reverse tran-scriptase. Gaussian network model and anisotropic network model were applied to study the difference of the movement patterns between p66-DNA and p66 , molecular docking method was used to research the recognition of compounds and reverse transcriptase. The DNA binding has little effect on the direction of each area in p66 , but the amplitude of the movement has greatly reduced. Molecular docking results show that the hydrophobic structures of M184 and Y115 play the important role in the process of recognition. Based on the direction of movement of the various regions, we hypothesize that the opening and closing movement of the fingers and RNase H may exert the reverse function of reverse transcriptase. Besides,the N-methyl substituted and trans double bond of N -acetyl -β -aryl -1 , 2 - didehydroethylamines are more favorable to bind to the reverse tran-scriptase.关键词
HIV-1逆转录酶/高斯网络模型/各向异性网络模型/分子对接/新药设计Key words
HIV -1 reverse transcriptase/Gaussian network model/Anisotropic network model/Molecular docking/New drug design分类
化学化工引用本文复制引用
杜文义,胡建平,左柯,梁立,刘嵬,苟小军..HIV-1逆转录酶的分子对接及运动功能相关性分析[J].原子与分子物理学报,2016,33(6):963-972,10.基金项目
国家自然科学基金(11247018,11147175) （11247018,11147175）
四川省教育厅科研重点项目(12ZA066) （12ZA066）
乐山市科技计划项目(14SZD018) （14SZD018）
