Том 58, № 2 UDC 541.6:539.2 QUANTITATIVE STRUCTURE-ACTIVITY RELATIONSHIP STUDY ON THE BINDING AFFINITY OF SOME AMINOTHIAZOLE DERIVATIVES WITH A DOPAMINE RECEPTOR IN BRAIN M. Mahani 1, S. Sheikhghomi2, H. Sheikhghomi3 , J. Fasihi3 1Department of Chemistry and Nanochemistry, Faculty of Sciences and Modern Technologies, Graduate University of Advanced Technology, Kerman, Iran E-mail: mohmahani@gmail.com 2Department of Medicine, Iran University of Medical Sciences (IUMS), Tehran, Iran 3Nuclear Science and Technology Institute, Tehran, Iran Received August, 3, 2015 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 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. <...> DOI: 10.15372/JSC20170215 Keywords: QSAR, partial least squares, soft modeling, structural descriptors, aminothiazole derivatives, dopamine receptor. <...> Alterations in the dopaminergic function are involved in the pathogenesis of Parkinsons disease [ 4 ], psychomotor diseases, and schizophrenia. <...> Dopamine receptors may be classified into two subfamilies (the D1-like receptors (D1, D5) and the D2-like receptors (D2, D3, D4)) based on the DNA sequence and functional properties [ 3, 5—8]. <...> The D2 dopamine receptor is located on postsynaptic dopaminergic neurons that are centrally involved in reward-mediating mesocorticolimbic pathways. <...> D2 receptors are also known targets of antipsychotic drugs used to treat psychomotor diseases such as schizophrenia, a debilitating mental illness that affects 0.5—1.5 % of the worldwide population. <...> Although the biophysical and pharmacological properties of D2 receptors have been studied <...>