Selectivity modeling of fungicides inhibiting cytochrome P450 enzymes   

Several Cytochrome P450 (CYP) enzymes play a role in steroid hormone synthesis, e.g. aromatase or aldosterone synthase. They can be potently inhibited by fungicides containing azole moieties, thereby potentially interfering with hormone homeostasis. However, the selectivity of CYP inhibition and the respective binding modes of the inhibitors are still poorly understood. This master thesis aims to rationalize the selectivity of CYP inhibition using computational approaches such as pharmacophore modeling and docking studies. The results could help to understand and possibly avoid unintentional CYP inhibition by future fungicides.

Contact: daniela.schuster@clutterpmu.ac.at  Tel: 0699/14420025

Univ.-Prof. Daniela Schuster

Paracelsus Medizinische Privatuniversität

Leiterin Abteilung Pharmazeutische und Medizinische Chemie

Strubergasse 21, 5020 Salzburg, Österreich 

Dihydrochalcones as multi-target anti-inflammatory and anti-cancer targets: SAR modeling on selected targets    

Dihydrochalcones are natural products with multiple biological activities. For example, they have been shown to act on anti-inflammatory and anti-prostate-cancer targets. This multi-target activity could be an attractive strategy to combat multi-factorial diseases such as cancer in the future. In this project, computational approaches such as docking and pharmacophore-based screening will be used to rationalize the activity data of a series of dihydrochalcones against several targets and to propose improved compounds for future synthesis.

Contact: daniela.schuster@clutterpmu.ac.at Tel: 0699/14420025

Univ.-Prof. Daniela Schuster

Paracelsus Medizinische Privatuniversität

Leiterin Abteilung Pharmazeutische und Medizinische Chemie Strubergasse 21, 5020  Salzburg, Österreich