Martin Luther University Halle-Wittenberg

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Structure-based drug design and virtual screening of epigenetic modulators

The main research projects are dedicated to the analysis of molecular interaction of bioactive molecules with their target structures. The projects are interdisciplinary in nature and devolved to protein-ligand interactions combining experiments with computational data as closely as possible. Our main focus lies hereby in the development and application of theoretical methods for the analysis of bioactive molecules. Protein-ligand interactions are investigated by molecular dynamics simulations in order to derive information about the underlying binding mechanism, to get ideas about their function and to design tailor-made ligands for these targets. A special emphasis is put in the analysis of protein targets, where limited information about the three-dimensional structure is available. In these cases we are applying comparative modelling techniques to derive reliable homology models that can be used for structure-based drug design and also for virtual screening. Besides the application of molecular modelling, molecular dynamics and virtual screening techniques, we are also interested in the development of improved protein-based 3D QSAR and novel scoring methods for structure-based drug design. For our projects biochemical and biophysical data of the target proteins in complex with their ligands are an essential part of the research. Because of the interdisciplinarity of the research a multidisciplinary environment is a prerequisite and is expressed by collaboration with the different research groups at the Department of Pharmacy in Halle and several research groups from academia and industry.

Within this research philosophy we aim at proposing novel lead structures for further optimization by our cooperation partners and supplying structural information about protein-ligand interaction or protein function. Furthermore, we believe that the interdisciplinary approach provides an excellent training to people who may work in their future with drugs at any level (pharmacists, chemists, biologists) helping them to understand the rational aspect behind their development. We have strong collaborations with several academic groups, biotech and pharmaceutical companies which provides excellent possibilities for our students to take part on exchange programs

Structure-based drug design and virutal screening on histon-modifying enzymes - methyltransferases, demehtlysese, acetyltransferases, deacetylases and kinases

Development of epigenetic inhibitors as novel anti-parasitic drugs

Development and comparison of bioassays for activity determination of potential Myt1 kinase inhibitors

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