Tanja Schirmeister

Tanja Schirmeister (Johannes-Gutenberg University of Mainz, Mainz, Germany)

 Resume: Tanja Schirmeister received her Ph.D. degree in Medicinal Chemistry from Freiburg University in 1993. From 1993 to 1999 she was Assistant Professor at the Institute of Pharmacy of the University of Freiburg. In 2000 she received the position of a full professor at the Institute of Pharmacy and Food Chemistry of the University of Würzburg. Since 2011 she holds the Chair of Pharmaceutical and Medicinal Chemistry at the Institute of Pharmacy and Biochemistry of the Johannes-Gutenberg University of Mainz. Her research interests include e.g. protease inhibitors, development of new drugs for neglected diseases, peptide chemistry and chemistry of small heterocycles.

Tuning the reactivity and affinity of protease inhibitors

Vinyl sulfones, -esters, -ketones, and -amides are well-known and promising classes of irreversible inhibitors of cysteine proteases. In a rational iterative approach using a design cycle consisting of quantum mechanical/molecular mechanical (QM/MM) computations – docking  –  syntheses – testing  – and X-ray of enzyme inhibitor complexes, we are developing new vinyl sulfones with altered inhibitory properties: inhibition mechanism is switched from covalent-irreversible to covalent-reversible. Based on the proposals resulting from QM/MM and docking computations, reactivity as well as affinity of new inhibitors can be customized and fine-tuned.