Prediction of Cytochrome P450 Mediated Metabolism of Designer Drugs

Title:Prediction of Cytochrome P450 Mediated Metabolism of Designer Drugs

Volume: 14 Issue: 11

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

Affiliation:

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

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.

Cite this article as:

Nielsen Marie Line, Linnet Kristian, Olsen Lars and Rydberg Patrik, Prediction of Cytochrome P450 Mediated Metabolism of Designer Drugs, Current Topics in Medicinal Chemistry 2014; 14 (11) . https://dx.doi.org/10.2174/1568026614666140506122202