1‐(3‐(4‐Arylpiperazin‐1‐yl)‐propyl)‐Pyrrolidin‐2‐one Derivatives as α1‐Adrenoceptor Antagonists: A QSAR Study
Alicja Nowaczyk, Katarzyna Kulig, Barbara Malawska · QSAR & Combinatorial Science · 2009
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.