title: Application of structural descriptors for the evaluation of some physicochemical properties of selected bile acids.
abstract: Selected bile acids such as: cholic (C), glycocholic (GC), glycodeoxycholic (GDC), chenodeoxycholic (CDC), deoxycholic (DC), lithocholic (LC) and glycolithocholic acids (GLC) were separated by TLC technique. Selected topological indices, based on adjacency and distance matrices, and electrotopological states were calculated for the studied bile acids. Different possibilities of application of structural descriptors to calculate specified physicochemical data of the examined bile acids were found (QSPR). Usability of structural descriptors for the estimation of chromatographic separations of the examined bile acids was shown only for optimal separation conditions. Of all topological indices, only the index C allows to describe the order of adsorption of the examined bile acids (QSRR). Whereas, Gutman's index Mv was proved to be most useful for the estimation of lipophilicity of the examined bile acids (QSAR). The studies indicate that the range of applicability of given structural descriptors is limited for certain analytical and physicochemical problems.
authors.affiliation: Silesian Academy of Medicine, Faculty of Pharmacy, Department of Analytical Chemistry, PL-41-200 Sosnowiec, Poland. alinapyka@wp.p
authors.forename: Alina
authors.initials: A
authors.lastname: Pyka
authors.forename: Małgorzata
authors.initials: M
authors.lastname: Dołowy
mesh_terms: D001647:Bile Acids and Salts / Q000737:chemistry*; D055598:Chemical Phenomena; D002627:Chemistry, Physical; D002855:Chromatography, Thin Layer; D004563:Electrochemistry; D021281:Quantitative Structure-Activity Relationship; D009626:Terminology as Topic
chemical_list: D001647:Bile Acids and Salts