Tue, 23 Feb 2021, 16:00 CET (Berlin)

Dr. Christian Kersten, University of Mainz

How To Design Selective Ligands for Highly Conserved Binding Sites

One major goal of each drug design project is to obtain high affinity ligands for a certain target while maintaining selectivity over potential off-targets and thereby reducing side effects. That however proves to be challenging when facing a highly conserved binding site. Using the N-myristoyltransferase of Leishmania major and the human homologue as a model system, the molecular selectivity-determining features for different inhibitors were identified by computational and experimental methods. By understanding these features, novel selective inhibitors were identified and a guideline on the considerations to make when facing conserved binding sites is presented.

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