ArticleACS omega2017
Aldehyde Oxidase: Reaction Mechanism and Prediction of Site of Metabolism.
Article in ACS omega, 2017. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Cited by 16 papers.
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Who cites it
16 citing papers in PubMed, 49 citations in OpenAlex.
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- General Approach To Access Aldehyde Oxidase Metabolites of Drug Molecules viaOrganic letters · 2025Article
- The Discovery of Bridged Benzoazepine Amides as Selective Allosteric Modulators of RIPK1.ACS medicinal chemistry letters · 2025Article
- Biochemical properties of molybdenum cofactor isolated from fish liver.Fish physiology and biochemistry · 2025Article
- Advances in reversible covalent kinase inhibitors.Medicinal research reviews · 2025Review
- Machine Learning in Early Prediction of Metabolism of Drugs.Methods in molecular biology (Clifton, N.J.) · 2025Article
- Exploring Extended Warheads toward Developing Cysteine-Targeted Covalent Kinase Inhibitors.Journal of chemical information and modeling · 2024Article
- Systematic Exploration of Privileged Warheads for Covalent Kinase Drug Discovery.Pharmaceuticals (Basel, Switzerland) · 2022Review
- Roles of selected non-P450 human oxidoreductase enzymes in protective and toxic effects of chemicals: review and compilation of reactions.Archives of toxicology · 2022Review
- Progesterone Metabolism by Human and Rat Hepatic and Intestinal Tissue.Pharmaceutics · 2021Article
- Predicting liver cytosol stability of small molecules.Journal of cheminformatics · 2020Article
- In-depth proteome analysis of more than 12,500 proteins in buffalo mammary epithelial cell line identifies protein signatures for active proliferation and lactation.Scientific reports · 2020Article
- Scaffold-hopping as a strategy to address metabolic liabilities of aromatic compounds.RSC medicinal chemistry · 2020Review
- Fast Methods for Prediction of Aldehyde Oxidase-Mediated Site-of-Metabolism.Computational and structural biotechnology journal · 2019Article
Corrections and comments
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Authors and funding
3 authors at 1 institution in 1 country.
Funding
No grant is acknowledged in the PubMed record.
Abstract
Aldehyde oxidase (AO) is a molybdenum-containing enzyme involved in the clearance of drug compounds containing aldehydes and N-containing heterocyclic fragments. AO has gained considerable interest in recent years because of examples of too fast clearance of drug compounds in development. Thus, it is important to be able to predict AO-mediated drug metabolism. Therefore, we have characterized the structural and energetic aspects of different mechanisms with density functional theory using the molybdenum cofactor as a model for the reactive part of the enzyme. For a series of 6-substituted 4-quinazolinones, the trend in activation energies is the same for three tested reaction mechanisms. Using the concerted mechanism as a model for the enzymatic reaction, the transition states (TSs) for the formation of all possible metabolites for a series of known AO substrates were determined. The lowest activation energies correspond in all cases to the experimentally observed sites of metabolism (SOMs). Various molecular properties were calculated and investigated as more easily determinable markers for reactivity. The stabilities of both intermediates and products correlate to some extent with the TS energies and may be used to predict the SOM. The electrostatic-potential-derived charges are also good markers for the prediction of the experimental SOM for this set of compounds and may pave the way for the development of fast methods for the prediction of SOM for AO substrates.
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Registered trials
Read under generation 80e0d062 · epoch 390. Bibliography from PubMed, PubMed Central and OpenAlex; grants from NIH RePORTER; trial links from ClinicalTrials.gov; estimates, votes and beliefs from the OpenQuestion graph.