| Conceptual DFT properties-based 3D QSAR: analysis of inhibitors of the nicotine metabolizing CYP2A6 enzyme. | |
| | |
MedLine Citation:
|
PMID: 19090569 Owner: NLM Status: MEDLINE |
Abstract/OtherAbstract:
|
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. |
| | |
Authors:
|
Sofie Van Damme; Patrick Bultinck |
Related Documents
:
|
12510879 - Discriminant and quantitative pls analysis of competitive cyp2c9 inhibitors versus non-... 15032539 - Combinatorial qsar of ambergris fragrance compounds. 11924739 - Prediction of aqueous solubility of drugs and pesticides with cosmo-rs. 19476709 - Quantitative structure-retention relationship models for the prediction of the reversed... 19114309 - A topological sub-structural molecular design (tops-mode)-qsar approach for modeling th... 19193159 - Additivity in the analysis and design of hiv protease inhibitors. 22371579 - Collapse, environment, and society. 17518809 - Evaluating cardiovascular mortality in type 2 diabetes patients: an analysis based on c... 16118259 - Modified simpson o(n3) algorithm for the full sibship reconstruction problem. |
Publication Detail:
|
Type: Journal Article; Research Support, Non-U.S. Gov't |
Journal Detail:
|
Title: Journal of computational chemistry Volume: 30 ISSN: 1096-987X ISO Abbreviation: J Comput Chem Publication Date: 2009 Sep |
Date Detail:
|
Created Date: 2009-07-01 Completed Date: 2009-11-02 Revised Date: - |
Medline Journal Info:
|
Nlm Unique ID: 9878362 Medline TA: J Comput Chem Country: United States |
Other Details:
|
Languages: eng Pagination: 1749-57 Citation Subset: IM |
Copyright Information:
|
Copyright 2008 Wiley Periodicals, Inc. |
Affiliation:
|
Department of Inorganic and Physical Chemistry, Ghent University, Krijgslaan 281 S-3, B-9000 Gent, Belgium. |
Export Citation:
|
APA/MLA Format Download EndNote Download BibTex |
| MeSH Terms | |
Descriptor/Qualifier:
|
Aryl Hydrocarbon Hydroxylases
/
antagonists & inhibitors*,
metabolism* Coumarins / metabolism Enzyme Inhibitors / chemistry*, pharmacology* Humans Imidazoles / metabolism Models, Chemical Models, Molecular Nicotine / analogs & derivatives*, pharmacology Protein Binding Quantitative Structure-Activity Relationship* Quantum Theory |
| Chemical | |
Reg. No./Substance:
|
0/Coumarins; 0/Enzyme Inhibitors; 0/Imidazoles; 0/coumarin 7; 54-11-5/Nicotine; EC 1.14.14.1/Aryl Hydrocarbon Hydroxylases; EC 1.14.14.1/coumarin 7-hydroxylase |
From MEDLINE®/PubMed®, a database of the U.S. National Library of Medicine
Previous Document: Interactions of the "piano-stool" [ruthenium(II) (eta(6)-arene)(en)CL](+) complexes with water and n...
Next Document: The fate of free radicals in a cellulose based hydrogel: detection by electron paramagnetic resonanc...