Experimental Testing of Quantum Mechanical Predictions of Mutagenicity: Aminopyrazoles

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• 作者：Andrew G. Leach ; William McCoull ; Andrew Bailey ; Peter Barton ; Christine Mee ; Eleanor Rosevere
• 刊名：Chemical Research in Toxicology
• 出版年：2013
• 出版时间：May 20, 2013
• 年：2013
• 卷：26
• 期：5
• 页码：703-709
• 全文大小：470K
• 年卷期：v.26,no.5(May 20, 2013)
• ISSN：1520-5010

文摘

A computational method for predicting the likelihood of aromatic amines being active in the Ames test for mutagenicity was trialed on a set of aminopyrazoles. A virtual array of compounds was generated from the available sets of hydrazines and 伪-cyanoaldehydes (or ketones) and quantum mechanical calculations used to compute a probability of being active in the Ames test. The compounds selected for synthesis and testing were not based on the predictions and so spanned the range of predicted probabilities. The subsequently generated results of the Ames test were in good correspondence with the predictions and confirm this approach as a useful means of predicting likely mutagenic risk.