Structural basis for the activity of active substances 0600-S2-CM-SPASC

Students learn the basics of the lock-key and induced-fit model for drug design. Design methods based on the target structure, lead compound, natural substrates and products, and the transition state will be discussed. Students learn the theory of structure factors and methods of solving the phase problem (Patterson's method, direct methods). During the laboratory classes, based on the diffraction data, students will solve the phase problem using the Patterson method or direct methods. Students will also be introduced to the SHELX and WinGX software packages for structure solution and its refinement. Based on the obtained structural data, Crystal Information File (CIF) will be prepared. Students will verify the quality of a specific structure using software recommended by the International Union of Crystallography and the Cambridge Crystallographic Data Center. Students will use selected structures of protein complexes in the PDB database to determine the elements of ligand architecture important for interactions with biomacromolecules. Based on the literature, they will associate biological activity with the structure of ligands. Based on this, students will try to design new ligands.