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Author:

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

Indexed by:

Scopus SCIE CSCD

Abstract:

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.

Keyword:

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

Author Community:

  • [ 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

Reprint Author's Address:

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

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Source :

CHINESE JOURNAL OF CHEMISTRY

ISSN: 1001-604X

Year: 2010

Issue: 1

Volume: 28

Page: 33-40

5 . 4 0 0

JCR@2022

ESI Discipline: CHEMISTRY;

JCR Journal Grade:3

CAS Journal Grade:4

Cited Count:

WoS CC Cited Count: 11

SCOPUS Cited Count: 11

ESI Highly Cited Papers on the List: 0 Unfold All

WanFang Cited Count:

Chinese Cited Count:

30 Days PV: 6

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