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Study Guide 2019-20

DPHA_1 Design and Discovery of Bioactive Compounds PDF Print
Instructors: F. Lamari, V. Magafa, P. Magriotis, S. Nikolaropoulos, G. Pairas, G. Spyroulias, M. Fousteris

 

Co-ordinator: G. Pairas

Content:

Molecular targets in drug discovery.
Principles in Structural Bioinformatics, Computational and Structural Biology - Methods & Tools, Database mining, Data analysis and classification.
Prediction, experimental study/determination and analysis of 3D structures of pharmaceutical targets and bioactive compounds - Conformational analysis of biomolecular structures.
Strategies in the search for new lead compounds (serendipity, analogue design, compound screening, rational drug design).
Discovery of bioactive natural products: raw materials and strategies of study and isolation (random control, ethnopharmacological approaches, chemical ecology, bioactivity-driven fractionation, biotechnological approaches).
Structure-based and ligand-based design of bioactive molecules.
Optimization of drug-target interactions (structural modifications, structure-activity relationships).
Optimization of drug access to the target (optimization of hydrophilic/hydrophobic properties, drug metabolism, prodrugs).

Enzyme inhibitors in drug discovery:

  1. Enzymes as attractive drug targets
  2. Mechanisms of enzymatic reactions
  3. Reversible inhibitors (Slowly and tightly bound inhibitors)
  4. Irreversible inhibitors
  5. Transition-state analogues as enzyme inhibitors
  6. Kinetics of enzymatic reactions

Computational tools for drug design and discovery.
Quantitative structure-activity relationships (QSAR).
Selected case studies in modern drug discovery.