Carcinogenic carbocyclic and heterocyclic aromatic amines: A DFT study concerning their mutagenic potency

Journal of Molecular Graphics and Modelling

Volumn 27, Issue 4, 2008, Pages 459-465

  Borosky, Gabriela L ^a  

^a DEPARTAMENTO DE FISICOQUÍMICA   (Argentina)

Author keywords

Aromatic and heteroaromatic amines; Density functional theory; Mutagenic potency; Nitrenium ions; Structure activity relationships

Indexed keywords

ALCOHOLS; ALGEBRA; AMINATION; AMINES; AROMATIC COMPOUNDS; BIOCHEMISTRY; CORRELATION METHODS; ELECTROLYSIS; IONS; ORGANIC COMPOUNDS; PROBABILITY DENSITY FUNCTION;

AROMATIC AND HETEROAROMATIC AMINES; CORRELATION FUNCTIONS; DENSITY FUNCTIONAL THEORY CALCULATIONS; DFT STUDIES; HETEROCYCLIC AROMATIC AMINES; MUTAGENIC ACTIVITIES; MUTAGENIC POTENCY; MUTAGENICITY; NEGATIVE CHARGES; NITRENIUM IONS; OCTANOL/WATER PARTITION COEFFICIENTS; QUINOXALINES; RELATIVE STABILITIES; STRUCTURE-ACTIVITY RELATIONSHIPS;

DENSITY FUNCTIONAL THEORY;

AROMATIC AMINE; DIPYRIDOIMIDAZOLE AMINE; HETEROAROMATIC AMINE; IMIDAZOCARBOCYCLIC AMINE; IMIDAZOHETEROCYCLIC AMINE; NITRENIUM ION; OCTANOL; QUINOXALINE DERIVATIVE; UNCLASSIFIED DRUG;

ARTICLE; CARCINOGENICITY; DENSITY FUNCTIONAL THEORY; DRUG POTENCY; DRUG STRUCTURE; MUTAGENIC ACTIVITY; MUTAGENICITY; PARTITION COEFFICIENT; PRIORITY JOURNAL; QUANTITATIVE STRUCTURE ACTIVITY RELATION;

AMINES; CARCINOGENS; CYCLIZATION; HYDROPHOBICITY; MOLECULAR STRUCTURE; NITROGEN COMPOUNDS;

EID: 56149121899     PISSN: 10933263     EISSN: None     Source Type: Journal    
DOI: 10.1016/j.jmgm.2008.08.002     Document Type: Article

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