Title

New Insights in the Clastic Binding Hypothesis for Opiate-Receptor Interactions. II. Proton-Transfer Mechanism

Document Type

Article

Journal/Book Title

Journal of Pharmaceutical Sciences

Publication Date

6-1984

Publisher

Wiley-Blackwell

Volume

73

Issue

6

First Page

719

Last Page

723

DOI

10.1002/jps.2600730604

Abstract

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.

Comments

http://onlinelibrary.wiley.com/doi/10.1002/jps.2600730604/abstract

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Published by Wiley-Blackwell in Journal of Pharmaceutical Sciences.

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