Abstract
Theoretical methods are used to study the antiarrhythmics lidocaine, tocainide and mexiletine. The proton affinities of those drugs were computed by means of the AM1 method. The superposition of the stable conformations of these drugs was studied using the molgen 1.0 program. Ab initio SCF methods were applied for the study of the interaction of their polar groups with the presumed receptor sites in the cardiac membrane. On the basis of these calculations, a two-centre binding model for the antiarrhythmics to their receptor is proposed. The possible proton transfer from the drug towards the receptor was also studied, including the influence of small cations and water.
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