Detection of urinary drug metabolite (xenometabolome) signatures in molecular epidemiology studies via statistical total correlation (NMR) spectroscopy

Holmes, Elaine and Loo, Ruey Leng and Cloarec, Olivier and Coen, Muireann and Tang, Huiru and Maibaum, Elaine and Bruce, Stephen and Chan, Queenie and Elliott, Paul and Stamler, Jeremiah and Wilson, Ian D. and Lindon, John C. and Nicholson, Jeremy K. (2007) Detection of urinary drug metabolite (xenometabolome) signatures in molecular epidemiology studies via statistical total correlation (NMR) spectroscopy. Analytical Chemistry, 79 (7). pp. 2629-2640. ISSN 0003-2700. (The full text of this publication is not currently available from this repository. You may be able to access a copy if URLs are provided)

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Western populations use prescription and nonprescription drugs extensively, but large-scale population usage is rarely assessed objectively in epidemiological studies. Here we apply statistical methods to characterize structural pathway connectivities of metabolites of commonly used drugs detected routinely in 1H NMR spectra of urine in a human population study. 1H NMR spectra were measured for two groups of urine samples obtained from U.S. participants in a known population study. The novel application of a statistical total correlation spectroscopy (STOCSY) approach enabled rapid identification of the major and certain minor drug metabolites in common use in the population, in particular, from acetaminophen and ibuprofen metabolites. This work shows that statistical connectivities between drug metabolites can be established in routine “high-throughput” NMR screening of human samples from participants who have randomly self-administered drugs. This approach should be of value in considering interpopulation patterns of drug metabolism in epidemiological and pharmacogenetic studies.

Item Type: Article
Uncontrolled keywords: Epidemiological studies, Structural pathway connectivities, Urinary drug metabolites, Correlation methods, Drug products, Epidemiology, Molecular dynamics, Nuclear magnetic resonance spectroscopy, Population dynamics, Metabolites, 1 hydroxyibuprofen, 2 hydroxyibuprofen, 2 hydroxyibuprofen glucuronide, 3 hydroxyibuprofen, acetylcysteine derivative, analgesic agent, carboxyibuprofen, carboxyibuprofen glucuronide, drug metabolite, ibuprofen, ibuprofen derivative, ibuprofen glucuronide, paracetamol, paracetamol glucuronide, paracetamol sulfate, unclassified drug, article, correlation analysis, drug determination, drug metabolism, drug self administration, drug urine level, high throughput screening, human, molecular epidemiology, proton nuclear magnetic resonance, United States, Acetaminophen, Continental Population Groups, Humans, Ibuprofen, Magnetic Resonance Spectroscopy, Metabolic Networks and Pathways, Molecular Structure, Multivariate Analysis, Sensitivity and Specificity, United States
Subjects: Q Science > QD Chemistry
Divisions: Faculties > Science Technology and Medical Studies > Medway School of Pharmacy
Depositing User: Ruey-Leng Loo
Date Deposited: 18 May 2012 12:32
Last Modified: 29 May 2014 11:13
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