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Drug Designing


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Introduction, Types and Drug Development.

Published in: Science
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Drug Designing

  1. 1. DRUG DESIGNING Presented By: Paarsa Hassan Zainab Nooruddin Department of Bioinformatics & Biosciences 1
  2. 2. INTRODUCTION • Chemical or biological substances. • Single compounds or a mixture of different compounds. • In the past, treatment through traditional remedies. • Present day, diseases are cured on molecular levels. Department of Bioinformatics & Biosciences 2
  3. 3. HISTORY – Plants or Natural Product • Plant and Natural products were source for medical substance • Example: foxglove used to treat congestive heart failure – Accidental Observations • 1928: Alexander Fleming observed the effect of mold • Mold (Penicillium) produce substance penicillin Department of Bioinformatics & Biosciences 3
  4. 4. Department of Bioinformatics & Biosciences 4
  5. 5. DRUG TARGETS • Target  Molecular recognition site to which drug binds • Target may be – Protein molecule  A receptor  Enzyme  Transport molecule  Ion channel  Tubulin  Immunophilin Department of Bioinformatics & Biosciences 5
  6. 6. Department of Bioinformatics & Biosciences 6
  7. 7. TYPES There are four different methodologies commonly used in the drug designing: 1) Ligand-Based Drug Design or Indirect Drug Design 2) Structure-Based Drug Design or Direct Drug Design 3) Rational Drug Design 4) Computer-Assisted Drug Design Department of Bioinformatics & Biosciences 7
  8. 8. Mechanism Based Drug Design • When the disease process is understood at the molecular level and the target molecule(s) are defined • Drugs can be designed specifically to interact with the target molecule in such a way as to disrupt the disease. Department of Bioinformatics & Biosciences 8
  9. 9. Structure-Based Drug Design • First techniques to be used in drug design. • Helped in the discovery process of new drugs. • Information about the structural dynamics and electronic properties about ligands are obtained from calculations. • Structure-based drug design can be divided roughly into two categories: I. Ligand based II. Receptor Based Department of Bioinformatics & Biosciences 9
  10. 10. Department of Bioinformatics & Biosciences 10 • The first category is about “finding” ligands for a given receptor. • A large number of potential ligand molecules are screened • This method is usually referred as ligand-based drug design. • It saves synthetic effort to obtain new lead compounds. Ligand-Based Drug Design
  11. 11. Department of Bioinformatics & Biosciences 11
  12. 12. What is Docking? • Docking attempts to find the “best” matching between two molecules • It includes finding the Right Key for the Lock • Given two biological molecules determine: - Whether the two molecules “interact” - If so, what is the orientation that maximizes the “interaction” while minimizing the total “energy” of the complex Goal: To be able to search a database of molecular structures and retrieve all molecules that can interact with the query structure Department of Bioinformatics & Biosciences
  13. 13. Receptor Based Drug Design • Another category is about “building” ligands, which is usually referred as receptor-based drug design. • Ligand molecules are built up within the constraints of the binding pocket by assembling small pieces in a stepwise manner. • These pieces can be either individual atoms or molecular fragments. • The key advantage of such a method is that novel structures, not contained in any database, can be suggested. Department of Bioinformatics & Biosciences 13
  14. 14. Department of Bioinformatics & Biosciences 14
  15. 15. Department of Bioinformatics & Biosciences 15 Computer Aided Design
  16. 16. Department of Bioinformatics & Biosciences 16 Techniques of Drug Design
  17. 17. • Starting point for gathering information from mechanistic drug design. • Determine structural information about a molecule. • Provides the critically important coordinates needed for the handling of data by computer modeling system. Department of Bioinformatics & Biosciences 17 X-Ray Crystallography
  18. 18. Nuclear Magnetic Resonance (NMR) • NMR uses much softer radiation • Examine molecules in the more mobile liquid phase • Three-dimensional information will be obtained. • Examines small molecule-macromolecule complexes. Department of Bioinformatics & Biosciences 18
  19. 19. Homology Modeling • Homology modeling, also known as comparative modeling of protein. • Constructing an atomic-resolution model of the "target" and an experimental three-dimensional structure of a related homologous protein. Department of Bioinformatics & Biosciences 19
  20. 20. Department of Bioinformatics & Biosciences 20 Computer Aided Drug Design
  21. 21. HOW IS A DRUG DEVELOPED? • The development of a new therapeutic drug is a: I. Complex II. Lengthy III. Expensive • It can take 10-15 years • Over $500 million to develop a drug from an initial concept. Department of Bioinformatics & Biosciences 21
  22. 22. Identify Disease Isolate Protein (2-5 years) Find a Drug (2-5 years) Preclinical testing (1-3 years) Human clinical trials (2-10 years) FDA approval (2-3 years)
  23. 23. Identify Disease Isolate Protein Finding Drug Preclinical Testing TARGET SELECTION LEAD DISCOVERY MOLECULAR MODELING VIRTUAL SCREENING COMBINATORIAL CHEMISTRY IN VITRO & IN SILICO ADME MODELS Cellular & Genetic Targets High Throughput Screening In-silico Screening Chemical Synthesis Computer graphics & models help improve activity Tissue and computer models begin to replace animal testing Human Clinical Trials
  24. 24. Department of Bioinformatics & Biosciences 24
  25. 25. CONCLUSION  Drug Designing is a multidisciplinary, complex, costly and intellect intensive process.  Modern drug design techniques can make drug discovery process more fruitful & rational.  Knowledge management and technique specific expertise can save time & cost, which is a paramount need of the hour. Department of Bioinformatics & Biosciences 25
  26. 26. REFERENCES • are-drugs-designed-and-developed • • Department of Bioinformatics & Biosciences 26
  27. 27. Department of Bioinformatics & Biosciences 27 THANK YOU
  28. 28. Department of Bioinformatics & Biosciences 28