Chemometrical study of the anaesthetical activity of alkoxyphenylcarbamic acid esters.
Several chemometrical techniques were applied to elucidate anaesthetical activity of hydrochlorides of alkoxyphenylcarbamic acid esters. The studied five types of esters contained morpholin-4-ylethyl-, piperidin-1-ylethyl-, piperidin-1-ylpropyl-, azepan-1-ylethyl- and dimethylaminoethyl- groups. The surface anaesthetical activity, designated by A, and the infiltration anaesthetical activity, indicated by B, were correlated to lipophilicity, expressed in different ways--using (a) the logarithm of 1-octanol-water partition coefficient, log P, (b) the logarithm of the HPLC retention factor, log k, (c) the length of the side alkoxy chain represented by the number of carbon atoms, n, (d) molar mass, M. Principal component analysis and cluster analysis were used for close characterization of alkoxyphenylcarbamic acid esters as the potential anaesthetics, and techniques of discrimination analysis were used for predicting the extent of both types of anaesthetic activity. Artificial neural networks were successful in predicting surface anaesthetical activity but prediction of infiltration anaesthetical activity was far less favourable.
Durcekova
T
T
Department of Chemistry, University of Ss. Cyril and Methodius, Trnava, Slovakia.
Mocak
J
J
Lehotay
J
J
Cizmárik
J
J
Boronova
K
K
D000777:Anesthetics / Q000737:chemistry* / Q000494:pharmacology*; D000995:Antitubercular Agents / Q000737:chemistry / Q000494:pharmacology; D002219:Carbamates / Q000032:analysis*; D016000:Cluster Analysis; D004952:Esters; D009682:Magnetic Resonance Spectroscopy; D008826:Microbial Sensitivity Tests; D009169:Mycobacterium tuberculosis / Q000187:drug effects; D016571:Neural Networks, Computer; D025341:Principal Component Analysis; D012984:Software
D000777:Anesthetics; D000995:Antitubercular Agents; D002219:Carbamates; D004952:Esters