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作者:

Hu Jianping (Hu Jianping.) | Wang Cunxin (Wang Cunxin.)

收录:

Scopus SCIE CSCD

摘要:

The biological function of HIV-1 integrase (IN) is to integrate viral DNA into the host cell chromosome. and the specific binding of IN with viral DNA is a precondition for IN to function correctly. Beforehand, the binding mode of IN dimer (IN2) with the 27 bp segment of viral DNA before 3' processing (3'-P) was obtained via a molecular docking method. Based on the binding mode, the aim of this article was to explore the changes of motive mode and correlative motion for the IN2 and DNA systems after their binding through dynamical cross-correlation map (DCCM) and principal component analysis (PCA). Finally, solvent effect during the association was analyzed briefly. The results show that there is a significantly increased positive correlation in the interface region between IN2 and viral DNA, and some obvious motive mode changes of the two systems (IN2 and DNA) were also observed after their binding. It was found that water molecules played an important role in the recognition between IN2 and viral DNA through analyzing the water-mediated hydrogen bonds.

关键词:

dynamical cross-correlation map HIV-1 integrase molecular dynamics simulation principal component analysis viral DNA

作者机构:

  • [ 1 ] [Hu Jianping]Leshan Teachers Coll, Dept Chem & Life Sci, Leshan 614004, Sichuan, Peoples R China
  • [ 2 ] [Wang Cunxin]Beijing Univ Technol, Coll Life Sci & Bioengn, Beijing 100124, Peoples R China

通讯作者信息:

  • [Hu Jianping]Leshan Teachers Coll, Dept Chem & Life Sci, Leshan 614004, Sichuan, Peoples R China

电子邮件地址:

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来源 :

CHINESE JOURNAL OF CHEMISTRY

ISSN: 1001-604X

年份: 2010

期: 1

卷: 28

页码: 33-40

5 . 4 0 0

JCR@2022

ESI学科: CHEMISTRY;

JCR分区:3

中科院分区:4

被引次数:

WoS核心集被引频次: 9

SCOPUS被引频次: 7

ESI高被引论文在榜: 0 展开所有

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