title: Comparative study of eight oxytocin antagonists by simulated annealing.
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 (beta-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.
authors.affiliation: Department of Pharmacodynamics and Biopharmacy, University of Szeged, Eötvös u. 6., Szeged, 6720, Hungary. jojartb@pharm.u-szeged.hu
authors.forename: Balázs
authors.initials: B
authors.lastname: Jójárt
authors.forename: Arpád
authors.initials: A
authors.lastname: Márki
mesh_terms: D006860:Hydrogen Bonding; D008958:Models, Molecular; D010121:Oxytocin / Q000037:antagonists & inhibitors* / Q000737:chemistry; D010455:Peptides / Q000737:chemistry* / Q000494:pharmacology*; D011487:Protein Conformation; D017433:Protein Structure, Secondary; D013329:Structure-Activity Relationship
chemical_list: D010455:Peptides; D010121:Oxytocin