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PHARMACOPHORE MAPPING FOR NS1 PROTEIN OF H1N1 VIRUSES Patel Nimesh.G Msc-Bioinformatics. Nima_btech1989@yahoo.in Ganpat University.
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.
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.
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.
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.
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.
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)
“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.
PHARMACOPHORE MAPPING SOFTWARE Discovery Studio: Window® and Linux® based protein modeling software. Produced by Accelrys Software company. Easy to use interface.
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.