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Development of a decision tree for mitochondrial dysfunction: Uncoupling of oxidative phosphorylation

Enoch, SJ, Schultz, T, Popova, I, Vasilev, K and Mekenyan, O (2018) Development of a decision tree for mitochondrial dysfunction: Uncoupling of oxidative phosphorylation. Chemical Research in Toxicology. ISSN 0893-228X

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Mitochondrial dysfunction is the result of a number of process including the uncoupling of oxidative phosphorylation. This study outlines the development of a decision tree-based profiling scheme capable of assigning chemicals to one of six confidence-based categories. The decision tree is based on a set of structural alerts and physico-chemical boundaries identified from a detailed study of the literature. The physico-chemical boundaries define a chemical relationship with both log P and pKa. The study also outlines how the decision tree can be used to profile databases through an analysis of the publically available databases in the OECD QSAR Toolbox. This analysis enabled a set of additional structural alerts to be identified that are of concern for protonophoric ability. The decision tree will be incorporated in the OECD QSAR Toolbox V4.3. The intended usage being for the grouping of chemicals into categories for chronic human health and environmental toxicological endpoints.

Item Type: Article
Uncontrolled Keywords: 0302 Inorganic Chemistry, 0304 Medicinal And Biomolecular Chemistry, 0305 Organic Chemistry
Subjects: Q Science > QD Chemistry
Q Science > QR Microbiology
R Medicine > RM Therapeutics. Pharmacology
Divisions: Pharmacy & Biomolecular Sciences
Publisher: American Chemical Society
Date Deposited: 18 Jul 2018 10:27
Last Modified: 04 Sep 2021 10:20
DOI or ID number: 10.1021/acs.chemrestox.8b00132
URI: https://researchonline.ljmu.ac.uk/id/eprint/8974
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