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

目的研究逆转录酶的运动性和生理功能的关系,以及N-乙酰基-β-芳基-1,2-二脱氢乙胺类衍生化合物与其的分子识别,方法采用高斯网络模型和各向异性网络模型研究了p66和p66-DNA的运动模式差异,并用分子对接方法研究化合物与逆转录酶的识别.结果 DNA的结合对p66各区域的运动方向影响不大,但其运动的幅度大大降低.分子对接结果发现Y115和M184的疏水结构在识别的过程中起到重要作用.结论基于各个区域的运动方向分析,推测手指区和RNase H区的开合运动可能是逆转录酶发挥逆转录功能的重要原因.并且,N-乙酰基-β-芳基-1。

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 transcriptase. 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 transcriptase.