Drug design 0600-S2-CM-PW-PL

The aim of the course is to familiarize the student with the stages of the drug design process. The classical approach based on the analysis of compound libraries, e.g. the FDA-approved Drug Library (FDA-approved drug library) and in vitro tests will be discussed. Modern methods of studying the protein-ligand interaction (fluorescence spectroscopy, surface plasma resonance, microscale thermophoresis) will also be presented. Students will also be introduced to the design of computer-aided active substances, which is based on the knowledge of the structure of the receptor or its 3D model and the structures of ligands bound in the active center of a given enzyme. The methods of obtaining recombinant proteins, the process of crystallization of proteins and protein-ligand complexes will be discussed. Techniques for obtaining 3D structures of low molecular weight compounds and biomacromolecules will also be presented. The method enabling the analysis of the relationship between the biological activity of a group of ligands and their physicochemical properties (QSAR - Quantitative Structure-Activity Relationships) will also be discussed. Students will gain skills in building a pharmacophore, homologous modeling, and docking ligands to the receptor (AutoDock Vina).