Synthesis, conformational analysis and CB1 binding affinity of hairpin-like anandamide pseudopeptide mimetics

J Pept Sci. 2006 Sep;12(9):575-91. doi: 10.1002/psc.754.

Abstract

We have designed, synthesized and evaluated the CB(1) binding affinity of a number of new conformationally restricted lipopeptides (1-17). All of them present some of the AEA key structural elements incorporated in a hairpinlike peptide framework. Among them, compounds 1-3 and 8 showed CB(1) affinities in competitive binding assays with K(i) values in the micromolar range (K(i) of AEA = 0.8 microM in the same assay). The remaining pseudopeptides showed little binding to the CB(1) receptor (with K(i) values >or= 50 microM). Conformational analysis on two representative compounds, performed by a combination of NMR studies, restrained molecular dynamics and QM calculations, allowed us to shed light on the structure-activity relationships (SAR), pointing to a correlation between the predominance of the hairpin-like structural motif and the CB(1) binding affinity. In a more general context, the present study may also prove useful in gaining additional insight into the biological relevance of the various AEA conformations.

Publication types

  • Research Support, Non-U.S. Gov't

MeSH terms

  • Amino Acid Sequence
  • Animals
  • Arachidonic Acids / chemical synthesis
  • Arachidonic Acids / chemistry*
  • Arachidonic Acids / metabolism*
  • Binding Sites
  • Cannabinoid Receptor Modulators / chemical synthesis
  • Cannabinoid Receptor Modulators / chemistry*
  • Cannabinoid Receptor Modulators / metabolism*
  • Endocannabinoids
  • Magnetic Resonance Spectroscopy
  • Male
  • Models, Molecular
  • Molecular Mimicry
  • Molecular Sequence Data
  • Polyunsaturated Alkamides / chemical synthesis
  • Polyunsaturated Alkamides / chemistry*
  • Polyunsaturated Alkamides / metabolism*
  • Rats
  • Receptor, Cannabinoid, CB1 / antagonists & inhibitors
  • Receptor, Cannabinoid, CB1 / chemistry*
  • Receptor, Cannabinoid, CB1 / metabolism*
  • Structure-Activity Relationship

Substances

  • Arachidonic Acids
  • Cannabinoid Receptor Modulators
  • Endocannabinoids
  • Polyunsaturated Alkamides
  • Receptor, Cannabinoid, CB1
  • anandamide