Comparative study of eight oxytocin antagonists by simulated annealing

Balázs Jójárt, A. 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 2006

Fingerprint

simulated annealing
Oxytocin
Dihedral angle
Simulated annealing
Amino acids
Amino Acids
Research
amino acids
dihedral angle
interactions

Keywords

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

ASJC Scopus subject areas

  • Chemistry(all)
  • Biochemistry, Genetics and Molecular Biology(all)
  • Biochemistry
  • Biophysics
  • Computer Science Applications
  • Computational Theory and Mathematics

Cite this

Comparative study of eight oxytocin antagonists by simulated annealing. / Jójárt, Balázs; Márki, A.

In: Journal of Molecular Modeling, Vol. 12, No. 6, 09.2006, p. 823-828.

Research output: Contribution to journalArticle

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