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Molecular Pharmacology, Vol 1, 137-144, Copyright © 1965 by the American Society for Pharmacology and Experimental Therapeutics

The Use of Molecular Orbital Calculations as an Aid to Correlate the Structure and Activity of Cholinesterase Inhibitors

W. BROCK NEELY 1

1 The Biochemical Research Laboratory, The Dow Chemical Company, Midland, Michigan

This study is an attempt to use molecular orbital (MO) calculations as an aid in correlating chemical structure with the ability of the material to act as a cholinesterase inhibitor. Several different carbamates and organophosphates were examined in this fashion. The interpretation of the results illustrates the utility of MO theory in correlation studies. In addition, it suggests a new way of looking at the action of certain inhibitors of cholinesterase.

Submitted on April 26, 1965






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