Structural mutagenicity

A. R. Jones, W. C. Mackrodt, Structure-Genotoxicity Relationship for Aliphatic Epoxides , Biochem. Pharmacol. 1983, 32, 2359 - 2362 A. R. Jones, W. C. Mackrodt, Structure-Mutagenicity Relationships of Chlorinated Ethylenes A Model Based on the Stability of the Metabolically Derived Epoxides , Biochem. Pharmacol. 1982, 31, 3710 -3712. 

Tennant, R.W. and Ashby, J., Classification according to chemical structure, mutagenicity to Salmonella and level of carcinogenicity of a further 39 chemicals tested for carcinogenicity by the U.S. National Toxicology Program, Mutat. Res., 257, 209-227, 1991. 

Tamura, N., Takahashi, K., Shirai, N., and Kawazoe, Y., Studies on chemical carcinogens. XXI. Quantitative structure-mutagenicity relationships among substituted styrene oxides, Chem. Pharmacol. Bull. 30, 1393-1400, 1982. 

Lutz D, Eder E, Neudecker T, et al. 1982. Structure-mutagenicity relationship in a, p-unsaturated carbonylic compounds and their corresponding allylic alcohols. Mutat Res 93 305- 315. 

G. Klopman, A. N. Kalos, and H. S. Rosenkranz, Mol. Toxicol., 1, 61 (1987). A Computer Automated Study of the Structure—Mutagenicity Relationships of Non-Fused-Ring Nitro-arenes and Related Compounds. 

Garcia, E., Lopezdecerain, A., Martinez Merino, V. and Monge, A. (1992). Quantitative Structure Mutagenic Activity Relationships of Triazino Indole Derivatives. Mut.Res., 268,1-9. 

Vracko M, Mills D, Basak SC. Structure-mutagenicity modelling using counter propagation neural networks. Environ Toxicol Pharmacol 2004 16(l-2) 25-36. 

Vracko M, Szymoszek A, Barbieri P. Structure-mutagenicity study of 12 trime-thylimidazopyridine isomers using orbital energies and spectrum-like representation as descriptors. J Chem Inf Comput Sci 2004 44(2) 352-58. 

Jezierska, A., Vracko, M. and Basak, S.C. (2004) Counter-propagation artificial neural network as a tool for the independent variable selection structure-mutagenicity study of aromatic amines. Mol. Div., 8, 371-377. 

Ho C-H, Clark BR, Guerin MR, et al. 1981. Analytical and biological analyses of test materials from the synthetic fuel technologies IV. Studies of chemical structure-mutagenic activity relationships of aromatic nitrogen compounds relevant to synfuels. Mutat Res 85 335-345. 

The lipophilic character of a series of nitroimidazo[2,l-6]thiazoles has been determined by means of both TLC and HPLC. The relationship between TLC values, HPLC retention times, and the hydrophobic bonding constant n was studied to investigate structure-mutagenicity relationships for this series of compounds. Best correlations were obtained between R and T.n values <85JC28l>. 

Messerly EA, Fekete JE, Wade DR, et al. 1987. Structure-mutagenicity relationships of benzidine analogues. Environ Mol Mutagen 10(3) 263-274. 

Jones RB, Mackrodt WC (1982) Structure-mutagenicity relationships for chlorinated ethyl-enes a model based on the stability of the metabolically derived epoxides. Biochem Pharmacol 31 3710-3712... 

Extensive pharmacology Mutagenicity Structural optimization Backup compounds Optimal agent selection... 

Each of the following ethers has been shown to be or is suspected to be a mutagen, which means it can induce mutations in test cells. Write the structure of each of these ethers. 

Genotoxicity—A specific adverse effect on the genome of living cells that, upon the duplication of affected cells, can be expressed as a mutagenic, clastogenic or carcinogenic event because of specific alteration of the molecular structure of the genome. 

Enslein, K. An overview of structure-activity relationships as an alternative to testing in animals for carcinogenicity, mutagenicity, dermal and eye irritation, and acute oral toxicity. Toxicol Industrial Health 1988 4 479-98. 

A Russian expert system, PASS (prediction of activity spectra for substances) [84], uses substructural descriptors called multilevel neighborhoods of atoms [85] to predict over 900 different pharmacological activities from molecular structure. These activities include a number of toxicity end points such as carcinogenicity, mutagenicity, teratogenicity, and embryotoxicity. The accuracy of prediction has been shown [86] to range from about 85% to over 90%. One-off predictions can be obtained free of charge on the PASS website [84]. 

Benigni R, Giuliani A. Quantitative structure-activity relationship (QSAR) studies of mutagens and carcinogens. Med Res Rev 1996 16 267-84. 

Debnath AK, Lopez de Compadre RL, Debnath G, Shusterman AJ, Hansch C. Structure-activity relationship of mutagenic aromatic and heteroaromatic nitrocompounds—correlation with molecular orbital energies and hydrophobicity. I Med Chem 1991 34 786-97. 

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