Biological Activity of Compounds Exhibiting Local Anesthetics's Properties Evaluated by QSAR Approach
Piotr Kawczak, Leszek Bober and Tomasz Baczek
Affiliation: Department of Pharmaceutical Chemistry, Medical University of Gdansk, Gdansk 80-416, Poland.
Keywords: Local anesthetics, molecular modeling, structural analysis.
A set of 36 compounds with local anesthetics properties and with the literature values of their biological activity
was used to search for relationships between structural parameters obtained from semiempirical RM1 method. Ab initio
calculations have been done for molecules in vacuo and also for their hydrated form by placing the molecule under
consideration in an environment of water molecules. Finally the data examined the biological activity of compounds was
related to their structural indicators using multiparametric regression analysis (multiple regression analysis) with a stepwise
progressive method and additional artificial neural network analysis. No effect of hydration on the quantitative structure-
activity relationships was observed, furthermore, the used set of independent variables (quantum-chemical parameters)
derived from semiempirical calculation method described the properties of particles less than that obtained from the
ab initio calculations.
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