A Plausible Mechanism for the Mutagenic Activity (Salmonella typhimurium TA100) of MX Compounds: A Formation of CG-CG+-CG Radical Cation by One-electron Reduction |
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Authors: | K Tuppurainen |
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Institution: | Department of Chemistry , University of Kuopio , POB 1627, 70211, Kuopio, Finland |
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Abstract: | Abstract Combining our previous QSAR work with recent high-level quantum mechanical calculations, a plausible mechanism for the mutagenic activity of halogenated furanones (so called MX compounds) in Salmonella typhimurium TA100 tester strain is proposed. The mechanism involves one-electron reduction as a key step and it seems reasonable to suggest that the mutagenicity of these direct-acting compounds may be a purely thermodynamic phenomenon, rather than the result of site-specific binding or adduct formation. Overall, the proposed model is consistent with the most experimental findings. |
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Keywords: | Mutagenicity MX compounds mechanism one-electron reduction LUMO |
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