Mutagenicity of Aromatic and Heteroaromatic Amines

The set of 95 aromatic and heteroaromatic amines used to study mutagenic potency was obtained from Debnath et al. [65]. The mutagenic activity in 

Ml Zagreb group parameter = sum of square of degree over all vertices 

NHbint9 Number of potential internal hydrogen bonds of path length 9 

AZN4 Triplet index from adjacency matrix, atomic number, and graph order  

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Molecular similarity has also been used directly to model toxicity. Bartlett et al. [63] found that the incidence of cutaneous rash from oral penicillins was a function of shape similarity to benzylpenicillin, and Basak et al. [64] used molecular similarity to model the mutagenicity of aromatic and heteroaromatic amines. 

Vracko M (2006) QSAR Approach in Study of Mutagenicity of Aromatic and Heteroaromatic Amines. 4 85-106... 

Basak SC, Mills DR, Balaban AT, Gute BD (2001) Prediction of mutagenicity of aromatic and heteroaromatic amines from structure A hierarchical QSAR approach. J. Chem. Inf. Comput. Sci. 41 671-678. 

Debnath AK, Debnath G, Shusterman AJ, Hansch C (1992) QSAR investigation of the role of hydrophobicity in regulating mutagenicity in the Ames test 1. Mutagenicity of aromatic and heteroaromatic amines in Salmonella typhimurium TA98 and TA100. Environ Mol Mutagen 19 37-52... 

Debnath, A.K., Debnath, G., Shusterman, A.J. and Hansch, C. (1992c). A QSAR Investigation of the Role of Hydrophobicity in Regulating Mutagenicity in the Ames Test 1. Mutagenicity of Aromatic and Heteroaromatic Amines in Salmonella typhimurium TA98 and TAIOO. Environ.MoLMutagen., 19, 37-52. 

Bhat KL, Hayik S, Sztandera L, Bock CW. Mutagenicity of aromatic and heteroaromatic amines and related compounds A QSAR investigation. QSAR Combin Sci. 2005 24(7) 831 13. 

Table 8 Descriptors important for the prediction of mutagenicity of aromatic and heteroaromatic amines...

G. Restrepo, S. C. Basak, and D. Mills. Comparison of SAR and QSAR approaches to mutagenicity of aromatic and heteroaromatic amines, Curr. Comput.-Aided Drug Design 1 (2011) 109-121. 

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