Quantitative structure-activity relationship study on the binding affinity of some aminothiazole derivatives with a dopamine receptor in brain

Abstract

Quantitative structure-activity relationship (QSAR) models can be applied as a powerful tool for predicting the response in biological and chemical systems. D2 receptor subtypes such as dopamine receptors assist dopaminergic neurotransmission in brain. In this work, binding affinities of synthesized agonists with D2-like receptors in binding assays using rat brain were related to the structural properties of these agonists. The structural descriptors of these compounds are calculated. A stepwise variable selection is applied for PLS modeling. The walk and path counts, 2D autocorrelations, 3D atom pairs, RDF, 3D-MoRSE, WHIM, GETAWAY blocks are among the selected descriptors. The PLS model is built with 5 latent variables. The predictive ability of the model is evaluated on a set of 5 ligands, which are not used in modeling steps, and the acceptable results are obtained.