IMR Press / FBS / Volume 5 / Issue 2 / DOI: 10.2741/S393

Frontiers in Bioscience-Scholar (FBS) is published by IMR Press from Volume 13 Issue 1 (2021). Previous articles were published by another publisher on a subscription basis, and they are hosted by IMR Press on as a courtesy and upon agreement with Frontiers in Bioscience.

Quantum-chemical studies on mutagenicity of aromatic and heteroaromatic amines
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1 Departamento de Matematica y Fisica, INFIQC, Facultad de Ciencias Quimicas, Universidad Nacional de Cordoba, Ciudad Universitaria, Cordoba 5000, Argentina

*Author to whom correspondence should be addressed.


Front. Biosci. (Schol Ed) 2013, 5(2), 600–610;
Published: 1 January 2013

Arylamines are well-known as widespread industrial and environmental mutagens and carcinogens. Their bioactivity stems from enzymatic metabolic activation to reactive and highly electrophilic intermediates. In this work, computational investigations related to the biological activity of these compounds have been reviewed, especially focusing on studies reporting results from quantum-mechanical calculations. Correlations between relative mutagenicities and structural and electronic features of the parent amines and of their derived nitrenium ion intermediates were examined, with the aim of achieving a clearer comprehension of the main factors determining the genotoxic potential of this type of compounds.

Aromatic and heteroaromatic amines
Mutagenic activity
Quantum-mechanical calculations
Nitrenium ions
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