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Relative molecular similarity in selected chemical carcinogens and the nucleoside triphosphate chain
1School of Care Sciences, University of Glamorgan, Pontypridd CF37 1DL, UK. wrwillia@glam.ac.uk
Abstract:
Several markers of cell toxicity are useful as screening tests for epigenetic carcinogens. The direct effects of chemicals on ATPase and GTPase function are pertinent to the early stages of carcinogenesis. Interference with triphosphate-diphosphate exchange mechanisms may result from the interaction of carcinogens with the substrate triphosphate chain. To investigate this hypothesis, a computational chemistry programme is used in this study to investigate molecular similarity in ATPase inhibitors, carcinogens and tumour promoters, in relation to the nucleoside triphosphate chain. The results show that atoms in the investigated molecular structures superimpose on sets of oxygen atoms in the triphosphate chain with interatomic distances < 0.3A. Relative molecular similarity to the substrate triphosphate chain is discussed in terms of the established inhibitory properties of carcinogens/tumour promoters on ATPase function, the carcinogen/ tumour promoting properties of ATPase inhibitors and the prediction of carcinogenic activity from chemical structure.
Insights
This study reveals molecular similarities between carcinogens and ATPase inhibitors, suggesting a link to cell toxicity. Computational analysis shows structural overlaps with triphosphate chains, aiding in predicting carcinogenic potential.
Area of Science:
- Biochemistry
- Computational Chemistry
- Toxicology
Background:
- Cell toxicity markers are crucial for screening epigenetic carcinogens.
- Early carcinogenesis involves chemical effects on ATPase and GTPase functions.
- Carcinogen interaction with triphosphate chains may disrupt nucleotide exchange.
Purpose of the Study:
- To investigate molecular similarity between ATPase inhibitors, carcinogens, and tumor promoters.
- To explore the relationship between these molecules and nucleoside triphosphate chains.
- To test the hypothesis that carcinogens interfere with triphosphate-diphosphate exchange mechanisms.
Main Methods:
- Utilized a computational chemistry program.
- Analyzed molecular structures for similarity.
- Focused on the relationship to nucleoside triphosphate chains.
Main Results:
- Identified significant atomic superposition between molecular structures and triphosphate chain oxygen atoms.
- Observed interatomic distances less than 0.3Å.
- Demonstrated relative molecular similarity to the substrate triphosphate chain.
Conclusions:
- Established inhibitory properties of carcinogens/tumor promoters on ATPase function.
- Linked carcinogen/tumor promoting properties of ATPase inhibitors to molecular structure.
- Provided a basis for predicting carcinogenic activity based on chemical structure and similarity to triphosphate chains.