Pharmacophore mapping

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Pharmacophore mapping

  1. 1. PHARMACOPHORE MAPPING FOR NS1 PROTEIN OF H1N1 VIRUSES Patel Nimesh.G Msc-Bioinformatics. Nima_btech1989@yahoo.in Ganpat University.
  2. 2. DRUG DESIGN The process of finding drug by design. Based on what the drug targeting? Metabolic or Signaling pathway Specific for disease or pathology. “A substances used in the diagnosis, treatment Drugs or prevention of disease. Bind to active site & Work.
  3. 3. TYPES OF DRUG DESIGN SBDD LBDD Structure of receptor/  No knowledge of receptor target is known. or target. Active site & ligand are  Drugs can be designed by designed. already known ligand.  Highly used in protein targeting.
  4. 4. VIRTUAL SCREENING Computational technique. Producing large libraries of compound that docked in to the binding site using computer programme. The goal is finding interesting new scaffolds rather than many hits. Low hits rate are clearly very preferable.
  5. 5. SWINE FLU(H1N1) Swine flu is also called as H1N1, is a respiratory disease of pigs that now spread in to human. On 17 April,2009 OFFICIALS AT THE CENTRES FOR DISEASE CONTROL OR PREVENTION(CDC) confirmed two cases of swine flu in children at neighboring country in California. Before 1918, influenza in human was well known but the diseased had never been described in pigs.
  6. 6.  Spreading the human influenza A(H1N1) viruses world wide and killed 40 million to 50 million people. 3 types of influenza viruses. A B C Animal & Human Human Birds,pigs,horses, Seals, whales Symptoms: Fever Cough Chills & Body aches.
  7. 7. PHARMACOPHORE First introduced in 1990 by “Paul Herilich”. Refer as “A molecular framework that is recognized as a receptor site with essential features responsible for a drug’s biological activity”. A pharmacophore represents molecules features including as  3D (Hydrophobic group, charged/ ionizabel group ,H donor or acceptor )  2D (Substructures)  1D (Physical or biological properties)
  8. 8. “LOCK & KEY MODEL” In 1894, German chemist , Emil Fischer proposed. Structure of the receptor or enzyme protein is as lock and drag as work as key.
  9. 9. PHARMACOPHORE MAPPING SOFTWARE Discovery Studio: Window® and Linux® based protein modeling software. Produced by Accelrys Software company. Easy to use interface.
  10. 10.  Ligand Scout: Powerful structure and ligand based pharmacophore model software. Extracts & interprets ligand and their macromolecules from PDB files and automatically creates & visualized advance 3D structure.
  11. 11. Thank You

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