[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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[3] Chan D C, Fass D, Berger J M, et, al. Core structure of gp41 from the HIV envelope glycoprotein[J]. Cell, 1997, 89(2): 263-273.
[4] Eckert D M, Kim P S. Design of potent inhibitors of HIV-1 entry from the gp41 N-peptide region [J]. PNAS, 2001, 98(20): 11187-11192.
[5] Bao J, Zhang D W, Zhang J Z H, et al. Computational study of bindings of olive leaf extract(OLE)to HIV-1 fusion protein gp41 [J].FEBS Letters, 2007, 581(14): 2737-2742.
[6] Jiang S B, Debnath A K. A salt bridge between an N-terminal coiled coil of gp41 and an antiviral agent targeted to the gp41 core is important for anti-HIV-1 activity [J]. Biochemical and Biophysical Research Communications, 2000, 270(1): 153-157.
[7] Naicker K P, Jiang S B, Lu H, et al. N-substituted pyrrole derivatives as novel human immunodeficiency virus type 1 entry inhibitors that interfere with the gp41 six-helix bundle formation and block virus fusion [J]. Antimicrobial Agents and Chemotherapy, 2004, 48(11): 4349-4359.
[8] Chan D C, Fass D, Berger J M, et al. Core structure of gp41 from the HIV envelope glycoprotein [J].Cell, 1997, 89(2): 263-273.

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]

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