QSPR analysis of some agonists and antagonists of α-adrenergic receptors

Thirty-three compounds belonging to the sympatholytics and sympathomimetics were analyzed during the study. The biological activity data for the parameters of binding affinity to the α(1)- and α(2)-adrenergic receptors together with parameters of the logarithm of the partition coefficient n-octanol/water (log P) were performed using a semi-empirical calculations methods for isolated molecules (in vacuo) and for the molecules placed in an aqueous environment. Additionally, the chromatographic retention data were used as extra dependent variables of the structural parameters for a part of the considered compounds. Finally, all those groups of parameters were analyzed using MLR, PCA, and FA methods for the classification of studied compounds according to their chemical structures and pharmacological activity to the adrenoceptors. ELECTRONIC SUPPLEMENTARY MATERIAL: The online version of this article (doi:10.1007/s00044-014-1130-x) contains supplementary material, which is available to authorized users.