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7-azabicyclo[2.2.1]heptane as a structural motif to block mutagenicity of nitrosamines.
Bioorg Med Chem
April 2011
Graduate School of Pharmaceutical Sciences, The University of Tokyo, Bunkyo-ku, Tokyo, Japan.
Article Synopsis
- Nitrosamines are highly carcinogenic compounds that can cause genetic damage in humans, activated by a process involving the cytochrome P450 enzyme.
- A study was conducted to investigate the mutagenic properties of a specific class of nitrosamines—7-azabicyclo[2.2.1]heptanes—using the Ames assay.
- Findings revealed that these bicyclic nitrosamines are not mutagenic and have stronger carbon-hydrogen bonds compared to monocyclic nitrosamines, suggesting their potential for developing safer nitrosamine-based compounds for medical use.
Counter-propagation artificial neural network as a tool for the independent variable selection: structure-mutagenicity study on aromatic amines.
Mol Divers
May 2005
University of Wrocław, Faculty of Chemistry, 14 F Joliot-Curie, Poland.
The counter-propagation artificial neural network (CP ANN) technique was applied for the independent variable selection and for structure-mutagenic potency modeling on a set of 95 aromatic and heteroaromatic amines with biological activity investigated experimentally by an in vitro assay. The molecular structures were represented by 275 independent variables classified as topostructural, topochemical, geometrical and quantum-chemical descriptors. As a result of the neural network modeling, the following descriptors were found to be the most important for structure-activity relationship: 5 chi -path connectivity index of order h = 5, 3chibC-bond cluster connectivity index of order h = 3, J(B)-Balaban's J index based on bond types, SHSNH2-electrotopological state index values for atoms, phia-flexibility index (kappa p1 x kappa p2/nvx), IC0-mean information content or complexity of a graph based on the 0 order neighborhood of vertices in a hydrogen-filled graph and ELUMO.
View Article and Find Full Text PDF[Theoretical rationale for structure-genotoxicity relationships in the series of halogenated short-chain aliphatic compounds for mammals and bacteria].
Vestn Ross Akad Med Nauk
October 1997
NII of Human Ecology and Environmental Hygiene RAMN, Moscow.
Structure-genotoxicity relationships for mammals and structure-mutagenic activity relationships for bacterial were derived in the series of halogenated short-chain hydrocarbons and alcohols, by using the calculated quantum chemical parameters, namely the energy differences of frontier molecular orbitals and the electronic characteristics of the probable metabolites.
View Article and Find Full Text PDFPossible relationship between tissue distribution of DNA adducts and genotoxicity of food-derived heterocyclic amines.
Princess Takamatsu Symp
January 1997
Laboratory of Experimental Carcinogenesis, National Cancer Institute, Bethesda, Maryland 20892, USA.
During the past decade and a half, a number of potent mutagens belonging to the class of heterocyclic aromatic amines (HCA) have been isolated and identified from cooked fish, beef, fowl and other meat, and from beef extracts. Several of these HCA mutagens have also been found to be carcinogenic in rodent bioassays, and one of these compounds, 2-amino-3-methylimidazo-[4,5-f]-quinoline (IQ), has recently been found to cause hepatocellular carcinoma in cynomolgus monkeys. The potential etiological role of these mutagens and carcinogens in human cancer prompted us to evaluate the genotoxicity of these compounds in both nonhuman primates and rodents, with particular emphasis on the formation and tissue distribution of DNA adducts.
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