Comparative study of eight oxytocin antagonists by simulated annealing

Balázs Jójárt, Árpád Márki

Research output: Contribution to journalArticle

4 Citations (Scopus)

Abstract

In this study, eight oxytocin (OT) antagonists were subjected to conformational analysis. By means of simulated annealing, 2,000 structures were generated to sample the conformational space. The preferred main-chain and side-chain dihedral angles, intramolecular H-bond interactions (types 1←4 and 1←3), and secondary-structure elements (β-turns) were determined in the series of compounds. The influence of the modified amino acid on these structural elements was established; the values determined will be used as filtration criterion in preliminary research.

Original languageEnglish
Pages (from-to)823-828
Number of pages6
JournalJournal of Molecular Modeling
Volume12
Issue number6
DOIs
Publication statusPublished - Sep 1 2006

Keywords

  • Atosiban
  • Conformational analysis
  • Peptide oxytocin antagonist
  • Simulated annealing

ASJC Scopus subject areas

  • Catalysis
  • Computer Science Applications
  • Physical and Theoretical Chemistry
  • Organic Chemistry
  • Computational Theory and Mathematics
  • Inorganic Chemistry

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