V. Garaj; M. Remko
Katedra farmaceutickej chémie Farmaceutickej fakulty Univerzity Komenského, Bratislava
Čes. slov. Farm., 2002; , 145-149
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.