1-(3-(4-Arylpiperazin-1-yl)-propyl)-pyrrolidin-2-one derivatives as α1-adrenoceptor antagonists: A QSAR study

Abstract

The activity of various 1-(3-(4-arylpiperazin-1-yl)-propyl)-pyrrolidin-2- ones α1-adrenergic receptors (α1-ARs) antagonists, was described using the quantitative structure - activity relationship (QSAR) model by applying it to 49 compounds. The molecular descriptors of the α1-ARs antagonists were obtained by quantum chemical calculations combined with molecular modeling calculations. The obtained model explains more than 88% of the variance and it was successfully validated by four tests (LOO, LMO, external test and Y-scrambling test). Statistical analysis shows that the α1-ARs activity of the studied compounds depends mainly on the PCR and Qindex descriptors. © 2009 Wiley-VCH Verlag GmbH & Co. KGaA.