Conceptual DFT properties-based 3D QSAR : analysis of inhibitors of the nicotine metabolizing CYP2A6 enzyme
Copyright 2008 Wiley Periodicals, Inc.
| Veröffentlicht in: | Journal of computational chemistry. - 1984. - 30(2009), 12 vom: 15. Sept., Seite 1749-57 |
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| Format: | Online-Aufsatz |
| Sprache: | English |
| Veröffentlicht: |
2009
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| Zugriff auf das übergeordnete Werk: | Journal of computational chemistry |
| Schlagworte: | Journal Article Research Support, Non-U.S. Gov't Coumarins Enzyme Inhibitors Imidazoles coumarin 7 Nicotine 6M3C89ZY6R Aryl Hydrocarbon Hydroxylases EC 1.14.14.1 mehr... |
| Zusammenfassung: | Copyright 2008 Wiley Periodicals, Inc. Structure-activity relationships of 46 P450 2A6 inhibitors were analyzed using the 3D-QSAR methodology. The analysis was carried out to confront the use of traditional steric and electrostatic fields with that of a number of fields reflecting conceptual DFT properties: electron density, HOMO, LUMO, and Fukui f- function as 3D fields. The most predictive models were obtained by combining the information of the electron density with the Fukui f- function (r2 = 0.82, q2 = 0.72), yielding a statistically significant and predictive model. The generated model was able to predict the inhibition potencies of an external test set of five chemicals. The result of the analysis indicates that conceptual DFT-based molecular fields can be useful as 3D QSAR molecular interaction fields |
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| Beschreibung: | Date Completed 02.11.2009 Date Revised 25.11.2016 published: Print Citation Status MEDLINE |
| ISSN: | 1096-987X |
| DOI: | 10.1002/jcc.21177 |