Journal
FEBS LETTERS
Volume 581, Issue 14, Pages 2737-2742Publisher
ELSEVIER SCIENCE BV
DOI: 10.1016/j.febslet.2007.05.029
Keywords
HIV-1 entry inhibition; olive leaf extract (OLE); oleuropein; hydroxytyrosol; binding modes; Gp41; binding free energy; PBSA
Funding
- NCCIH NIH HHS [R01 AT001383, R01 AT01383, R01 AT001383-01A2, R01 AT001383-02, R01 AT001383-03] Funding Source: Medline
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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. (c) 2007 Published bv Elsevier B.V. on behalf of the Federation of European Biochemical Societies.
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