Normal and reversed phase thin layer chromatography data in quantitative structure–activity relationship study of compounds with affinity for serotonin (5-HT) receptors

Quantitative structure–activity relationship (QSAR) analysis of 20 drugs with affinity for serotonin (5-HT) receptors was carried out. A set of physicochemical parameters calculated by HyperChem 7.0 and ACDLabs 8.0 programs and chromatographic data were applied in the analysis. Thin layer chromatography was performed on silica gel NP 60F254 and silica gel RP2 60F254 (silanized) plates impregnated with solutions of aspartic acid, serine, phenylalanine, tryptophan, tyrosine, asparagine, threonine and their mixtures (denoted as S1–S11 models), with two mobile phases – the systems were chosen as models of drug-5-HT-receptor interaction. Relationships between chromatographic data and molecular descriptors and biological activity data were found by means of regression analysis. The correlations obtained for the compounds with serotoninergic activity represent their interaction with the proposed biochromatographic models (S1–S11). The presented regression models based on biochromatographic studies can be an efficient tool in the QSAR analysis for initial prediction of compounds activity direction within 5-HT receptors.