| Autor: |
Groot, M. J. de, Ackland, M. J., Horne, V. A., Alex, A. A., Jones, B. C. |
| Zdroj: |
Journal of Medicinal Chemistry; May 6, 1999, Vol. 42 Issue: 9 p1515-1524, 10p |
| Abstrakt: |
A combined protein and pharmacophore model for cytochrome P450 2D6 (CYP2D6) has been derived using various computational chemistry techniques. A combination of pharmacophore modeling (using 40 substrates), protein modeling, and molecular orbital calculations was necessary to derive a model which incorporated steric, electronic, and chemical stability properties. The initial pharmacophore and protein models used to construct the combined model were derived independently and showed a high level of complementarity. The combined model is in agreement with experimental results concerning the substrates used to derive the model, with site-directed mutagenesis data available for the CYP2D6 protein, and takes into account the site-directed mutagenesis results for a variety of other 2-family P450s. |
| Databáze: |
Supplemental Index |
| Externí odkaz: |
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