Electronic factors and acridine frameshift mutagenicity - a pattern recognition study

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Abstract

Using the ADAPT and CHEMLAB-II systems for structure-activity analysis, computer-calculated electronic properties of molecules were used to derive structure-activity relationships for predicting the mutagenicity of a set of substituted acridines in strain TA1537 of the Ames Salmonella assay. A collection of 40 acridines, with a variety of substituents, was examined. A set of 4 electronic desctriptors was found which could be used to correctly classify all but two of the compounds as mutagenic or nonmutagenic. A negative correlation was found between the sum of the Hammett aromatic substituent parameters and the level of mutagenicity of the structures, expressed as log(number of revertants/plate + 1) at a 20-μg dose. This correlation, however, was not high enough to allow precise estimation of the mutagenicity values. © 1987.

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Henry, D. R., Lavine, B. K., & Jurs, P. C. (1987). Electronic factors and acridine frameshift mutagenicity - a pattern recognition study. Mutation Research - Fundamental and Molecular Mechanisms of Mutagenesis, 179(2), 115–121. https://doi.org/10.1016/0027-5107(87)90301-0

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