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.

Drugs

Bind to active site & Work.

“A substances used in

the

diagnosis, treatment

or prevention of

disease.

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.

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 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.

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 modelingsoftware.

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.

Thank You