67172 - Rational Drug Design and Pharmaceutical Proteomics

Course contents

Module 1 (4 CFU: 32 h, theory): RATIONAL DRUG DESIGN: introduction to Medicinal Chemistry and rational drug design.
The process of action of a drug and its phases.
Molecular targets of drugs action: interactions between bio-active molecules and molecular targets.
Drug science: the classic paradigm and beyond.
Rational design of drugs and introduction to computational methods.

Module 2 (2 CFU: 30 h, computational lab.): LABORATORY OF COMPUTATIONAL METHODS: target-based drug design
Introduction to informatic tools used to study drug-protein interactions.
Analysis of crystal complexes representative of the main classes of target proteins: enzymes (cyclooxygenases, proteases, kinases); ion channels (sodium and potassium channels); receptors (GPCRs).
Application of docking techniques to the prediction of drug-target interactions.

Module 3 (3 CFU: 16 h, theory; 12 h, practice bioanalytical lab.): PHARMACEUTICAL PROTEOMICS
Proteomic analysis strategies. Analytical methodologies in functional proteomic studies: a) polarized light spectroscopy, study of the biomolecular recognition mechanism, functional conformational transitions of monomeric and oligomeric proteins; b) mass spectrometry in functional proteomics; c) optical biosensor; characterization of the protein/protein interaction and of higher order structures; d) affinity chromatography; immobilization of soluble proteins, enzymes, and membrane receptors; e) hyphenated techniques, HPLC/MS/MS, HPALC/ HPLC/MS/MS, HPLC/CD, HPLC/MS /optical biosensor; specific applications to ligand fishing, post-translational modification, enzyme inhibitor screening and modulation of protein/protein interaction.

Assessment methods

The final examination will evaluate the knowledge of the contemporary approaches to the design of bio-active small molecules, of some molecular modeling methods for the drug design, and of analytical methods used to study the functional relationships between expressed proteins and their effect on cellular processes. The modules will be evaluated separately (1 and 3 orally, 2 experimentally in the computational lab) and the final score will be calculated as the average of the scores of the single modules.

Office hours

See the website of Maurizio Recanatini

See the website of Manuela Bartolini

See the website of Matteo Masetti