The Relationship of the Structure and Effect of Propaphenone and Alkylesters of 2- and 4-[(3-Propylamino-2-hydroxy)-propoxy]-phenylcarbamic Acid

Overview

Conformation analysis was performed in propaphenone and two potential antiarrhythmic agents of the carbamate type, employing the method of molecular mechaniky for calculations. Energetically stable conformers were optimized by means of the quantumchemical method AMl and the optimized structures were used to construct the pharmacophore. Using the programme Chem-X, four groups of stable conformations ofthese drog were found, and comparisons by means of the molecular graphic method were employed to graphically visualize the degree of their similarity and to determine the interatomic distances of the groups with free electron pairs and a lipophilic aromatic nucleus.

Key words:
propaphenone - antiarrhythmic agents - local anaesthetics - beta-blockers - conformational analysis