New insights in the clastic binding hypothesis for opiate—receptor interactions II: Proton-transfer mechanism

✍ Scribed by Vera M. Kolb; Steve Scheiner

• Book ID: 102916197
• Publisher: John Wiley and Sons
• Year: 1984
• Tongue: English
• Weight: 586 KB
• Volume: 73
• Category: Article
• ISSN: 0022-3549
• DOI: 10.1002/jps.2600730604

✦ Synopsis

Ab initio (4-31G) molecular orbital calculations were performed on model systems to investigate the proton-transfer version of the clastic binding hypothesis for opiate-receptor interactions. Ammonia was chosen as the model for the nitrogen-containing portion of the opiate molecule, while ammonia and water were chosen as models for the proton acceptor at the receptor. The equilibrium position of a proton situated between the two molecules is found to be determined primarily by the orientation of the proton-donor molecule with some influence also from the other molecule. Misalignments of the lone pairs can significantly alter equilibrium populations when the proton affinities of the two molecules are similar.