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Conceptual DFT Properties-Based 3D QSAR: Analysis of Inhibitors of the Nicotine Metabolizing CYP2A6 Enzyme

Sofie Van Damme (UGent) and Patrick Bultinck (UGent)
(2009) JOURNAL OF COMPUTATIONAL CHEMISTRY. 30(12). p.1749-1757
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HPC-UGent: the central High Performance Computing infrastructure of Ghent University
Abstract
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 file information of the electron density with the Fukui f(-) function (r(2) = 0.82, q(2) = 0.72), yielding it statistically significant and predictive model. The generated model was able to predict the inhibition potencies of all external test set of live 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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Citation

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Chicago
Van Damme, Sofie, and Patrick Bultinck. 2009. “Conceptual DFT Properties-Based 3D QSAR: Analysis of Inhibitors of the Nicotine Metabolizing CYP2A6 Enzyme.” Journal of Computational Chemistry 30 (12): 1749–1757.
APA
Van Damme, Sofie, & Bultinck, P. (2009). Conceptual DFT Properties-Based 3D QSAR: Analysis of Inhibitors of the Nicotine Metabolizing CYP2A6 Enzyme. JOURNAL OF COMPUTATIONAL CHEMISTRY, 30(12), 1749–1757.
Vancouver
1.
Van Damme S, Bultinck P. Conceptual DFT Properties-Based 3D QSAR: Analysis of Inhibitors of the Nicotine Metabolizing CYP2A6 Enzyme. JOURNAL OF COMPUTATIONAL CHEMISTRY. 2009;30(12):1749–57.
MLA
Van Damme, Sofie, and Patrick Bultinck. “Conceptual DFT Properties-Based 3D QSAR: Analysis of Inhibitors of the Nicotine Metabolizing CYP2A6 Enzyme.” JOURNAL OF COMPUTATIONAL CHEMISTRY 30.12 (2009): 1749–1757. Print.
@article{721204,
  abstract     = {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 file information of the electron density with the Fukui f(-) function (r(2) = 0.82, q(2) = 0.72), yielding it statistically significant and predictive model. The generated model was able to predict the inhibition potencies of all external test set of live chemicals. The result of the analysis indicates that conceptual DFT-based molecular fields can be useful as 3D QSAR molecular interaction fields.},
  author       = {Van Damme, Sofie and Bultinck, Patrick},
  issn         = {0192-8651},
  journal      = {JOURNAL OF COMPUTATIONAL CHEMISTRY},
  language     = {eng},
  number       = {12},
  pages        = {1749--1757},
  title        = {Conceptual DFT Properties-Based 3D QSAR: Analysis of Inhibitors of the Nicotine Metabolizing CYP2A6 Enzyme},
  url          = {http://dx.doi.org/10.1002/jcc.21177},
  volume       = {30},
  year         = {2009},
}

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