Course Goals

This course will describe the traditional and modern ways of drug design. Moreover, a comprehensive demonstration of the different methods used for the development of new drugs is included. Additionally, the practical course describes how to download the different target proteins and enzymes from the protein data bank (PDB), purification and preparation of the target proteins, isolation of lead compounds from the crystal structure, modification of the lead and re-docking into the target protein. Moreover, the course describes how to calculate and predict the different physicochemical parameters as well as using free online programs for the prediction of the possible pharmacological actions. 

Course content

  • Introduction to drug design
  • Lead discovery and lead modification
  • Receptors and Enzymes
  • Enzymes inhibition and inactivation
  • Drug resistance and drug synergism
  • Recent trends in quantitative structure-activity relationship.
  • Molecular modeling in drug design
  • Drug-Target binding forces: Advances in force field approaches
  • Virtual screening
  • Docking and scoring functions-virtual screening
  • Structure-based drug design
  • Fragment-based drug design
  • Approaches to the rational design of enzyme inhibitors
  • Strategies for peptidomimetic drug discovery
  • Synthesis of peptidomimetics building blocks
  • Design and application of prodrugs

Practical course

  • Practical applications of molecular modeling and computer-aided drug design.
  • Calculations of physicochemical prosperities of proposed drugs.
  • Prediction of biological activities of synthesized compounds.
  • Prediction of the possible biological side effects of designed drugs.
  • Case studies using molecular modeling programs.
  • Use the different software for molecular modeling and docking as a tool for drug design.