Application of chromatographic data in QSAR studies of 3-[ω-(4- Arylpiperazin-1-yl) alkyl]pyrimido[5,4-c]quinolin-4(3H)-one Derivatives as 5-HT1A receptor ligands

Abstract

The activity of several 3-[v-(4-arylpiperazin-1-yl)alkyl]pyrimido[5,4-c] quinolin-4(3H)-ones (LCAPs) with well-defined serotonin 1A (5-HT1A) receptor affinity was described by using chromatographic and calculated physicochemical parameters in quantitative structure-activity relationship analysis. Normal-phase thin-layer chromatography plates impregnated with solutions of L-aspartic acid, L-serine, L-phenylalanine, L-tryptophan, L-tyrosine, L-asparagine, L-threonine and their mixtures (denoted as S1-S11 biochromatographic models) were used with two mobile phases as a model of the interaction between LCAP and 5-HT1A receptors. Molecular descriptors for the investigated compounds were calculated by using HyperChem and ACD/Labs programs. The significant relationship explains that 82% of the variance was successfully validated by leave-one-out and leave-many-out tests. The results demonstrated that this model has significant predictive ability and can be used for the preliminary screening of newly synthesized potential 5-HT1A receptor ligands. © The Author [2013]. Published by Oxford University Press. All rights reserved.