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Article
Angular Dependence of the Interaction between the N-Lone Pair of Amines and a Proton: Relevance to Drug-Receptor Systems
Journal of Pharmaceutical Sciences
  • V. M. Kolb
  • Steve Scheiner, Utah State University
Document Type
Article
Publication Date
1-1-1984
Publisher
Wiley
DOI
10.1002/jps.2600730325
Abstract
Ab initio molecular orbital calculations with a 4-31G basis set have been performed to study the angular dependence of the interaction energy between a lone electron pair of nitrogen and a proton. In this study ammonia and trimethylamine were used as models of biologically active amines. A proton was used as a model of an electrophilic site at the receptor. Results obtained confirm previous indications that the energy required to bend the proton from the lone pair direction decreases markedly as the two species are further separated from one another. Implications regarding the interactions of drugs and hormones at specific receptors are discussed.
Comments

Originally published by Wiley in the Journal of Pharmaceutical Sciences.

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Citation Information
Angular Dependence of the Interaction between the N-Lone Pair of Amines and a Proton: Relevance to Drug-Receptor Systems V. M. Kolb and S. Scheiner J. Pharm. Sci., 1984 73, 389-392.