Current Topics in Medicinal Chemistry

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

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Prediction of Cytochrome P450 Mediated Metabolism of Designer Drugs

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.

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

Graphical Abstract:


Abstract:

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.

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Article Details

VOLUME: 14
ISSUE: 11
Page: [1365 - 1373]
Pages: 9
DOI: 10.2174/1568026614666140506122202