Comparative study of eight oxytocin antagonists by simulated annealing.
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.
Jójárt
Balázs
B
Department of Pharmacodynamics and Biopharmacy, University of Szeged, Eötvös u. 6., Szeged, 6720, Hungary. jojartb@pharm.u-szeged.hu
Márki
Arpád
A
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
D010455:Peptides; D010121:Oxytocin