the quantitative structure-mutagenicity relationship of polycylic aromatic hydrocarbon metabolites的定量structure-mutagenicity关系polycylic芳香族碳氢化合物的代谢产物.pdfVIP

Int. J. Mol. Sci. 2006, 7, 556-570 International Journal of Molecular Sciences ISSN 1422-0067 © 2006 by MDPI /ijms/ The Quantitative Structure-Mutagenicity Relationship of Polycylic Aromatic Hydrocarbon Metabolites Dooil Kim 1,2,*, Suk-In Hong 2,3, Dae-Sil Lee 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 Abstract: Quantitative structure-activity relationships (QSARs) for benz[a]anthracene (BA) mutagens using 73 descriptors were searched. The mutagenicity data was obtained from Ames assays for Mycobacterium vanbaalenii, Mycobacterium gilvum and Mycobacterium flavescens strains. These data were fitted using a mutagenicity-cytotoxicity competition model which defines the mutagenic potencies of BA metabolites, and include oxides, phenols, quinones, and dihydrodiols. The QSAR equations were derived using the molecular descriptor set (charged partial surface area, spatial, thermodynamic and electronic descriptors) and semi-empirical energetic and charge descriptors. Genetic function appro