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

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.

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

Publisher PDF is available for download through the link above.

Published by Wiley-Blackwell in Journal of Pharmaceutical Sciences.

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