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Abstract：
Molecular dynamics simulation method was used to study the complex structure of HIV-1 integrase and its inhibitor aurintricarboxylic acid (Aurin). The HIV-1 integrase core domain (IN-A) with a Mg2+ and inhibitor Aurin molecule are docked as a complex with the program Autodock. A 950 ps molecular dynamics simulation was carried out on the complex system. The simulation shows the stability of the complex. It was found that there are two stable hydrogen bonds between IN-A and Aurin in the predicted complex structure. The Mg2+ is also chelated with an oxygen atom of Aurin. The mean electrostatic interaction and the mean van der Waals interaction between IN-A and Aurin are -205.8 and -162.7 kJ/mol, respectively. The result of our simulation and the predicted complex structure will be useful in designing anti HIV-1 integrase inhibitor.
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ACTA CHIMICA SINICA
ISSN： 0567-7351
Year： 2004
Issue： 8
Volume： 62
Page： 745-749
2 . 5 0 0
JCR@2022
ESI Discipline： CHEMISTRY;
JCR Journal Grade：2
Cited Count：
WoS CC Cited Count： 2
SCOPUS Cited Count：
ESI Highly Cited Papers on the List： 0 Unfold All
WanFang Cited Count：
Chinese Cited Count：
30 Days PV： 11
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