Pharmacophore mapping
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Transcript of Pharmacophore mapping
![Page 1: Pharmacophore mapping](https://reader038.fdocuments.us/reader038/viewer/2022100604/559739a71a28ab69118b463c/html5/thumbnails/1.jpg)
PHARMACOPHORE MAPPING FOR
NS1 PROTEIN OF H1N1 VIRUSES
Patel Nimesh.G
Msc-Bioinformatics.
Ganpat University.
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DRUG DESIGN
The process of finding drug by design.
Based on what the drug targeting?
Metabolic or Signaling pathway
Specific for disease or pathology.
Drugs
Bind to active site & Work.
“A substances used in
the
diagnosis, treatment
or prevention of
disease.
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TYPES OF DRUG DESIGN
SBDD
Structure of receptor/
target is known.
Active site & ligand are
designed.
LBDD
No knowledge of receptor
or target.
Drugs can be designed by
already known ligand.
Highly used in protein
targeting.
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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.
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SWINE FLU(H1N1)
Swine flu is also called as H1N1, is a respiratorydisease of pigs that now spread in to human.
On 17 April,2009 OFFICIALS AT THE CENTRESFOR DISEASE CONTROL OR PREVENTION(CDC)confirmed two cases of swine flu in children atneighboring country in California.
Before 1918, influenza in human was well knownbut the diseased had never been described in pigs.
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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.
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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)
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“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.
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PHARMACOPHORE MAPPING SOFTWARE
Discovery Studio:
Window® and Linux® based protein modelingsoftware.
Produced by Accelrys Software company.
Easy to use interface.
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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.
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Thank You