Molecular Modelling of Immunosuppressant Molecules Bound to an Enzyme

Check out a quick-time animation of Dr. Karuso's work

Dr Karuso's group in the School of Chemistry, Macquarie University are using high performance modelling and energy calculations to help design small molecules to inhibit specific enzymes. Here we have a potential immunosuppressant molecule bound to an enzyme involved in the immune response. This type of high level modelling is being developed to test compounds that might bind selectively BEFORE the arduous task of synthesis is undertaken. These methods have the potential to save years of research, synthetic effort and unnecessary chemical waste in the discovery of new drugs.

This image was created with Insight II at Sydney VisLab (Macquarie-Chemistry node).

P. Karuso et al.; School of Chemistry, Macquarie University.

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