The structure–bioavailability approach in antifungal agents
| Autor: | Karolina Stępień, Grażyna Paterek, Franciszek Pluciński, Alexander P. Mazurek, Monika Grudzień, Anna Król |
|---|---|
| Rok vydání: | 2009 |
| Předmět: |
Antifungal Agents
Molecular model Static Electricity Triazole Biological Availability Quantitative Structure-Activity Relationship chemistry.chemical_compound Computational chemistry Drug Discovery medicine Organic chemistry Imidazole Solubility Pharmacology Chemistry Organic Chemistry Imidazoles Solvation General Medicine Triazoles Bioavailability Drug Design Thermodynamics Ketoconazole Miconazole medicine.drug |
| Zdroj: | European Journal of Medicinal Chemistry. 44:1978-1981 |
| ISSN: | 0223-5234 |
| Popis: | 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 ΔG 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. |
| Databáze: | OpenAIRE |
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