Prediction of Cytochrome P450 Mediated Metabolism of Designer Drugs

ISSN: 1873-5294 (Online)
ISSN: 1568-0266 (Print)

Volume 17, 32 Issues, 2017

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Current Topics in Medicinal Chemistry

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Allen B. Reitz
Fox Chase Chemical Diversity Center, Inc.
Doylestown, PA

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Prediction of Cytochrome P450 Mediated Metabolism of Designer Drugs

Current Topics in Medicinal Chemistry, 14(11): 1365-1373.

Author(s): Line Marie Nielsen, Kristian Linnet, Lars Olsen and Patrik Rydberg.

Affiliation: Section of Forensic Chemistry, Faculty of Health and Medical Sciences, University of Copenhagen, Denmark.


The analysis of designer drugs in human plasma is highly complex, as most of these drugs are metabolized quickly, and often into multiple products. For novel designer drugs, it is common that reference compounds for these metabolites are unavailable at the time of analysis. Hence, the usage of in silico procedures to accurately predict the chemical structures of these metabolites would be very useful. In this study, the differences between several methods for prediction of site of metabolism for cytochrome P450 mediated drug metabolism are described, and their prediction accuracies are analyzed on a set of designer drugs. It is found that ligand-based methods, which are simpler and faster, are better than or at least as good as much more complex structure-based methods.


Cytochromes P450, designer drugs, drug metabolism, site of metabolism.

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Article Details

Volume: 14
Issue Number: 11
First Page: 1365
Last Page: 1373
Page Count: 9
DOI: 10.2174/1568026614666140506122202
Price: $58

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