Rationalization of drug complexation in aqueous solution by use of Hückel frontier molecular orbitals.
| Autor: | Fawzi MB, Davison E, Tute MS |
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| Jazyk: | angličtina |
| Zdroj: | Journal of pharmaceutical sciences [J Pharm Sci] 1980 Jan; Vol. 69 (1), pp. 104-6. |
| DOI: | 10.1002/jps.2600690133 |
| Abstrakt: | The complexation of certain drug molecules with niacinamide in aqueous solution was explained by the application of Hückel frontier molecular orbital calculations. A linear relationship was observed between the association constants derived from phase solubility studies and the interaction energy predicted by frontier molecular orbital calculations. |
| Databáze: | MEDLINE |
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