CHIRAL METABONOMICS: Giving Metabonomics a Chiral Dimension

“Chiral Metabonomics: 1H NMR-Based Enantiospecific Differentiation of Metabolites in Human Urine via Direct Cosolvation with β-Cyclodextrin” Míriam Pérez-Trujillo, John C. Lindon, Teodor Parella, Hector C. Keun, Jeremy K. Nicholson and Toby J. Athersuch. Analytical Chemistry, February 2012 DOI:10.1021/ac203291d

Differences in molecular chirality remain an important issue in drug metabolism and pharmacokinetics for the pharmaceutical industry and regulatory authorities and chirality is an important feature of many endogenous metabolites. We present a 1H NMR-based method for the rapid, direct differentiation and identification of chiral drug enantiomers in human urine without pre-treatment of any kind. This approach is simple, rapid, robust, and involves minimal sample manipulation; it avoids labor-intensive steps such as derivatization or purification of the chiral compounds. Moreover, the versatility of NMR spectroscopy allows, after addition of an appropriate CSA, the simultaneous characterization of drug metabolites, both expected and unexpected. From these initial findings we propose that more extensive and detailed enantiospecific metabolic profiling could be possible using CSA-NMR spectroscopy than has been previously reported.

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