title: [Structure and activity relationship of propafenone and alkylesters of 2-and 4-[(3-propylamino-2-hydroxy)-propoxy]-phenylcarbamic acid].
abstract: Conformation analysis was performed in propaphenone and two potential antiarrhythmic agents of the carbamate type, employing the method of molecular mechanics for calculations. Energetically stable conformers were optimized by means of the quantumchemical method AM1 and the optimized structures were used to construct the pharmacophore. Using the programme Chem-X, four groups of stable conformations of these drug 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.
authors.affiliation: Katedra farmaceutickej chémie Farmaceutickej fakulty Univerzity Komenského, Bratislava. garaju@fpharm.uniba.sk
authors.forename: V
authors.initials: V
authors.lastname: Garaj
authors.forename: M
authors.initials: M
authors.lastname: Remko
mesh_terms: D000889:Anti-Arrhythmia Agents / Q000737:chemistry* / Q000494:pharmacology; D002219:Carbamates / Q000737:chemistry* / Q000494:pharmacology; D008968:Molecular Conformation; D011405:Propafenone / Q000737:chemistry* / Q000494:pharmacology; D013329:Structure-Activity Relationship
chemical_list: D000889:Anti-Arrhythmia Agents; D002219:Carbamates; D011405:Propafenone; C059692:phenylcarbamic acid
vernacular_title: Vztah struktúry a úcinku propafenónu a alkylesterov kyseliny 2- a 4-[(3-propylamino-2-hydroxy)-propoxy]-fenylkarbámovej.