Estimation of bioavailability of selected magnesium organic salts by means of molecular modelling.
In the present work the selected organic magnesium salts were characterised by means of molecular mechanics procedures. The most probable geometrical structures were determined by the optimisation of geometry and conformational research. The following QSAR parameters were determined: the molecular surface areas, volumes and log P. Parameters describing the geometrical structure were compared with the log P values in order to estimate the bioavailability of magnesium in the studied compounds. The magnesium ions better penetrate through biological membranes in form of chelates, where the ionic bonds are "hidden" in the interior of the reversibly formed intramolecular complexes. A correlation between the geometrical structure and the intensity of migration of studied magnesium salts was proposed with the aid of the mentioned QSAR parameters: the higher volume of the molecular form, the lower the penetration velocity. The penetrating molecules exhibit however a certain degree of polarity, both the too low and too high polarity can influence their penetration possibility.
Kowalski
W J
WJ
University of Silesia, Institute of Chemistry, Katowice, Poland.
Marcoin
W
W
D055598:Chemical Phenomena; D002627:Chemistry, Physical; D017616:Magnesium Compounds / Q000737:chemistry / Q000493:pharmacokinetics*; D008958:Models, Molecular; D008968:Molecular Conformation; D009930:Organic Chemicals; D012492:Salts; D012995:Solubility
D017616:Magnesium Compounds; D009930:Organic Chemicals; D012492:Salts