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[1] Song Kunzhong, Sun Yueming,. Mechanism of inhibitor ADS-J1 and ADS-J2 binding to HIV-1 gp41 [J]. Journal of Southeast University (English Edition), 2011, 27 (3): 280-283. [doi:10.3969/j.issn.1003-7985.2011.03.011]
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Mechanism of inhibitor ADS-J1 and ADS-J2 binding to HIV-1 gp41()
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Journal of Southeast University (English Edition)[ISSN:1003-7985/CN:32-1325/N]

Volumn:
27
Issue:
2011 3
Page:
280-283
Research Field:
Automation
Publishing date:
2011-09-30

Info

Title:
Mechanism of inhibitor ADS-J1 and ADS-J2 binding to HIV-1 gp41
Author(s):
Song Kunzhong Sun Yueming
School of Chemistry and Chemical Engineering, Southeast University, Nanjing 211189, China
Keywords:
HIV-1 entry inhibitor binding modes gp41 binding free energy
PACS:
TP641
DOI:
10.3969/j.issn.1003-7985.2011.03.011
Abstract:
In order to analyze and explain the mechanism of the two small inhibitors(ADS-J1 and ADS-J2)binding to HIV-1 gp41, a computational study is carried out to help identifying possible binding modes by docking these compounds onto the hydrophobic pocket on gp41 and characterize structures of binding complexes. The binding interactions of gp41-molecule and free energies of binding are obtained through molecular dynamics simulation and molecular mechanic/Poisson-Boitzmann surface area(MM/PBSA)calculation. Specific molecular interactions in the gp41-inhibitor complexes are identified. The present computational study complements the corresponding experimental investigation and helps establish a good starting point for further refinement of small molecular gp41 inhibitors.

References:

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Memo

Memo:
Biographies: Song Kunzhong(1982—), male graduate; Sun Yueming(corresponding author), male, professor, sun@seu.edu.cn.
Foundation item: The National Basic Research Program of China(973 Program)(No.2007CB936300).
Citation: Song Kunzhong, Sun Yueming. Mechanism of inhibitor ADS-J1 and ADS-J2 binding to HIV-1 gp41[J].Journal of Southeast University(English Edition), 2011, 27(3):280-283.[doi:10.3969/j.issn.1003-7985.2011.03.011]
Last Update: 2011-09-20