期刊
EUROPEAN JOURNAL OF MEDICINAL CHEMISTRY
卷 44, 期 5, 页码 1978-1981出版社
ELSEVIER FRANCE-EDITIONS SCIENTIFIQUES MEDICALES ELSEVIER
DOI: 10.1016/j.ejmech.2008.10.028
关键词
Antifungal agent; BCS system; Bioavailability
The thermodynamic and electrostatic properties of antifungal triazole and imidazole derivatives: itraconazole, fluconazole, miconazole and ketoconazole molecules were calculated. The main aim of our investigations was to identify molecular determinants that have an effect on bioavailability of studied compounds. This is solvation energy estimated by the Delta G values as well as electrostatic properties of the molecules. The influence of another substituents; was also considered. The presented values are discriminative and reflect very low solubility of ketoconazole in water in comparison with other molecules. The thermodynamic and electrostatic properties of molecules appeared to be good indicators of bioavailability of compounds studied here and they are likely to be used as screening parameters in Biopharmaceutical Classification System (BCS) development. (C) 2008 Elsevier Masson SAS. All rights reserved.
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