engleski

A comparative study of some topological indices and log P in structure-property-activity analysis of phenylalkylamines

Physico-chemical properties (lipophilicity-log P and molecularmass-M.m.) and biological activity (norepinephrine inhibition-logA) of phenylalkylamines were quantitatively analyzed. Topologicalindices used for correlation analysis include Wiener's number, Randić connectivity index, Balaban's index andinformation-theoretic index. The comparasion of four topologicalindices shows that Wiener's number is the most convenient as thestructural parameter in quantitative structure-propertyrelationship (QSPR), as well as in quantitativestructure-activity relationship (QSAR) analysis ofphenylalkylamines. A number of indices, except Randićconnectivity index, are found to be equieffective or superior tolog P in correlations with biological activity.

phenylalkylamines; QSPR; QSAR; logP; topological indices; structure-property-activity analysis

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