title: QSPR analysis of some agonists and antagonists of α-adrenergic receptors.
abstract: 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 α1- and α2-adrenergic receptors together with parameters of the logarithm of the partition coefficientn-octanol/water (logP) 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.
authors.affiliation: Department of Pharmaceutical Chemistry, Medical University of Gdansk, 80-416 Gdańsk, Poland.
authors.forename: Piotr
authors.initials: P
authors.lastname: Kawczak
authors.affiliation: POLPHARMA SA Pharmaceutical Works, 83-200 Starogard Gdański, Poland.
authors.forename: Leszek
authors.initials: L
authors.lastname: Bober
authors.affiliation: Department of Pharmaceutical Chemistry, Medical University of Gdansk, 80-416 Gdańsk, Poland ; Division of Human Anatomy and Physiology, Institute of Health Sciences, Pomeranian University of Słupsk, 76-200 Słupsk, Poland.
authors.forename: Tomasz
authors.initials: T
authors.lastname: Bączek
keywords: Adrenergic receptors; Agonists; Antagonists; FA; PCA; RP-LC