New monocyclic and acyclic hNK-2 antagonists retaining the beta-turn feature. X-ray and molecular modelling studies

Acta Crystallogr B. 2006 Oct;62(Pt 5):889-96. doi: 10.1107/S0108768106018167. Epub 2006 Sep 18.


The human tachykinin NK-2 (hNK-2) receptor is considered a promising target for relevant pathologies at the respiratory, gastrointestinal and genitourinary level. With the aim of reducing the complexity of existing peptide antagonists, two series of hNK-2 receptor antagonists were designed, with the support of modelling, and synthesized. The X-ray structure determination of two compounds, each belonging to one of the two series, allowed the experimental validation of the initial rationale. In addition, it has been found that the two series share a beta-turn structure, a key feature for binding the hNK-2 receptor.

Publication types

  • Research Support, Non-U.S. Gov't

MeSH terms

  • Crystallography, X-Ray
  • Humans
  • Hydrogen Bonding
  • In Vitro Techniques
  • Models, Molecular
  • Molecular Structure
  • Oligopeptides / chemistry*
  • Oligopeptides / pharmacology*
  • Peptides, Cyclic / chemistry*
  • Peptides, Cyclic / pharmacology*
  • Protein Structure, Secondary
  • Receptors, Neurokinin-2 / antagonists & inhibitors*


  • Oligopeptides
  • Peptides, Cyclic
  • Receptors, Neurokinin-2