Computational study of bindings of olive leaf extract (OLE) to HIV-1 fusion protein gp41

J. Bao, D. W. Zhang, John Zhang, P. Lee Huang, P. Lin Huang, S. Lee-Huang

Research output: Contribution to journalArticle

Abstract

Recent experimental study found that OLE (olive leaf extract) has anti-HIV activity by blocking the HIV virus entry to host cells [Lee-Huang, S., Zhang, L., Huang, P.L., Chang, Y. and Huang, P.L. (2003) Anti-HIV activity of olive leaf extract (OLE) and modulation of host cell gene expression by HIV-1 infection and OLE treatment. Biochem. Biophys. Res. Commun. 307, 1029; Lee-Huang, S., Huang, P.L., Zhang, D., Lee, J.W., Bao, J., Sun, Y., Chang, Y.-Tae, Zhang, J.Z.H. and Huang, P.L. (2007) Discovery of small-molecule HIV-1 fusion and integrase inhibitors oleuropein and hydroxytyrosol. Biochem. Biophys. Res. Commun. 354, 872-878, 879-884]. As part of a joint experimental and theoretical effort, we report here computational study to help identify and characterize the binding complexes of several main compounds of OLE (olive leaf extract) to HIV-1 envelop protein gp41. A number of possible binding modes are found by docking oleuropein and its metabolites, aglycone, elenolic acid and hydroxytyrosol, onto the hydrophobic pocket on gp41. Detailed OLE-gp41 binding interactions and free energies of binding are obtained through molecular dynamics simulation and MM-PBSA calculation. Specific molecular interactions in our predicted OLE/gp41 complexes are identified and hydroxytyrosol is identified to be the main moiety for binding to gp41. This computational study complements the corresponding experimental investigation and helps establish a good starting point for further refinement of OLE-based gp41 inhibitors.

Original languageEnglish (US)
Pages (from-to)2737-2742
Number of pages6
JournalFEBS Letters
Volume581
Issue number14
DOIs
StatePublished - Jun 12 2007

Fingerprint

Olea
HIV-1
Fusion reactions
Integrase Inhibitors
Proteins
Molecular interactions
Metabolites
Viruses
Gene expression
Sun
HIV
Free energy
Molecular dynamics
Modulation
HIV Fusion Inhibitors
HIV Integrase Inhibitors
Molecules
Computer simulation
Virus Internalization
Solar System

Keywords

  • Binding free energy
  • Binding modes
  • Gp41
  • HIV-1 entry inhibition
  • Hydroxytyrosol
  • Oleuropein
  • Olive leaf extract (OLE)
  • PBSA

ASJC Scopus subject areas

  • Biochemistry
  • Biophysics
  • Molecular Biology

Cite this

Computational study of bindings of olive leaf extract (OLE) to HIV-1 fusion protein gp41. / Bao, J.; Zhang, D. W.; Zhang, John; Huang, P. Lee; Huang, P. Lin; Lee-Huang, S.

In: FEBS Letters, Vol. 581, No. 14, 12.06.2007, p. 2737-2742.

Research output: Contribution to journalArticle

Bao, J. ; Zhang, D. W. ; Zhang, John ; Huang, P. Lee ; Huang, P. Lin ; Lee-Huang, S. / Computational study of bindings of olive leaf extract (OLE) to HIV-1 fusion protein gp41. In: FEBS Letters. 2007 ; Vol. 581, No. 14. pp. 2737-2742.
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