Reactive Metabolites from Drugs: Generation and Impact Prediction by Computational Biophysical Chemistry

Principal Investigator:
Prof. Holger Gohlke

Institute for Pharmaceutical and Medicinal Chemistry, Heinrich Heine University Düsseldorf, Germany

Local Project ID:

HPC Platform used:

Date published:

A research team led by Prof. Dr. Holger Gohlke at the Heinrich Heine University of Düsseldorf is a long-time user of the Jülich Supercomputing Centre’s (JSC’s) world-class high-performance computing infrastructure. The team has recently employed JSC’s JUWELS supercomputer to study a select class of enyzmes that play an outsized role in metabolizing chemical compounds coming from outside the body. Specifically, it has been focused on 12 cytochrome P450 (CYP) enzymes and the relationship between their substrate promiscuity and the flexibility of the substrate entrance tunnels. In its simulations, the team ultimately found an inverse relationship between the molecular structure’s rigidity of this region and enzymes’ substrate scope. These results set the course for further investigation and offer promise for advanced biotechnological applications.

The team published its results in the Journal of Chemical Information and Modeling.

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