Next Article in Journal
Identification and molecular modeling of a family 5 endocellulase from Thermus caldophilus GK24, a cellulolytic strain of Thermus thermophilus
Previous Article in Journal
Design of Anti-HIV Ligands by Means of Minimal Topological Difference (MTD) Method
Int. J. Mol. Sci. 2006, 7(12), 556-570; doi:10.3390/i7120556

The Quantitative Structure-Mutagenicity Relationship of Polycylic Aromatic Hydrocarbon Metabolites

1, 2 and 1
1 Systems Microbiology Research Center, KRIBB, Daejeon 305-806, Korea 2 Department of Biomicrosystem Technology, Korea University, Seoul 136-701, Korea 3 Department of Chemical and Biological Engineering, Korea University, Seoul 136-701, Korea
* Author to whom correspondence should be addressed.
Received: 7 November 2006 / Accepted: 7 December 2006 / Published: 18 December 2006
View Full-Text   |   Download PDF [1557 KB, uploaded 19 June 2014]   |  


Quantitative structure-activity relationships (QSARs) for benz[a]anthracene (BA)mutagens using 73 descriptors were searched. The mutagenicity data was obtained fromAmes assays for Mycobacterium vanbaalenii, Mycobacterium gilvum and Mycobacteriumflavescens strains. These data were fitted using a mutagenicity-cytotoxicity competitionmodel which defines the mutagenic potencies of BA metabolites, and include oxides,phenols, quinones, and dihydrodiols. The QSAR equations were derived using the moleculardescriptor set (charged partial surface area, spatial, thermodynamic and electronicdescriptors) and semi-empirical energetic and charge descriptors. Genetic functionapproximation was used to reduce and fit independent variables, including linear- andquadratic-based functions. Multiple QSAR equations were generated and a separate QSARequation was chosen and evaluated for each strain using conventional r2, F-test, and cross-validated r2. Each strain exhibited its own characteristic descriptors.
Keywords: QSAR; Benz[a]anthracene; Mutagenicity; Cytotoxicity. QSAR; Benz[a]anthracene; Mutagenicity; Cytotoxicity.
This is an open access article distributed under the Creative Commons Attribution License (CC BY 3.0).

Share & Cite This Article

Further Mendeley | CiteULike
Export to BibTeX |
EndNote |
MDPI and ACS Style

Kim, D.; Hong, S.-I.; Lee, D.-S. The Quantitative Structure-Mutagenicity Relationship of Polycylic Aromatic Hydrocarbon Metabolites. Int. J. Mol. Sci. 2006, 7, 556-570.

View more citation formats

Related Articles

Article Metrics

For more information on the journal, click here


[Return to top]
Int. J. Mol. Sci. EISSN 1422-0067 Published by MDPI AG, Basel, Switzerland RSS E-Mail Table of Contents Alert