title: Quantum-chemical studies on mutagenicity of aromatic and heteroaromatic amines.
abstract: 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.
authors.affiliation: Departamento de Matematica y Fisica, INFIQC, Facultad de Ciencias Quimicas, Universidad Nacional de Cordoba, Ciudad Universitaria, Cordoba 5000, Argentina. gborosky@fcq.unc.edu.ar
authors.forename: Gabriela L
authors.initials: GL
authors.lastname: Borosky
mesh_terms: D000588:Amines / Q000737:chemistry* / Q000378:metabolism / Q000633:toxicity*; D000814:Aniline Compounds / Q000737:chemistry / Q000378:metabolism / Q000633:toxicity; D002273:Carcinogens / Q000737:chemistry* / Q000633:toxicity*; D004249:DNA Damage; D009153:Mutagens / Q000737:chemistry* / Q000378:metabolism / Q000633:toxicity*; D011789:Quantum Theory; D013329:Structure-Activity Relationship
chemical_list: D000588:Amines; D000814:Aniline Compounds; D002273:Carcinogens; D009153:Mutagens