WELCOME TO ALL

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DEPARTMENT OF
CHEMISTRY
St.JOSEPH’S COLLEGE

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STRUCTURE BASED DRUG
DESIGN AND DISCOVERY

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 DRUG DESIGN

 It is a drug discovery approach by which

synthetic compounds are designed with
respect to particular diseases.

 Structure based drug design is an improve

ment over traditional drug design.

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THE PROCESS OF STRUCTURER BASED DRUG
DESIGN

 Proper enzyme is chosen.

 Three dimensional structure of active site

of enzyme is determined often by X-ray
crystolography.

 Proper chemical is prepared to fit the active

site of enzyme of diseases.
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ADVANTAGES
 Useful results are obtained faster than the
traditional drug design methods.

 Process is less expensive.

 The compounds are more specific and less

toxic.

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METHODS FOR DESIGN OF
ENZYME INHIBITORS

 Determination of structure of the protein.

 Determination of active site by X-ray data

and known inhibitors of the enzyme.

 Design of inhibitors.

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MONOMER MONOMER

MONOMER

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SYNTHESIS OF LEAD
COMPOUND
 Initial design phase is followed by the
synthesis of lead compound.
 This analysis reveals information about
binding of compound with target molecule
and extent of changes induced in the target
by the binding.
 Lead compound is refined to improve it’s
binding to the target protein by above data.

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SYNTHESIS OF LEAD
COMPOUND
 This reiterative analysis and compound
modification is possible because of the
structural data obtained by X-ray
crystallographic analysis at each stage.
 So structure based drug design is a
powerful tool for rapid and efficient
development of drugs that are highly
specific for particular protein target sites.

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DRUG DISCOVERY
 Drug discovery is the identification of New
Chemical Entity with biological activity.
 Identification of NCEs with particular
activity.
 Determination of the profiles of the NCEs’
other activities.

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Targeted discovery research goals
depends on…

 Medical need  Social need.

 Commercial need.  Scientific need.

 Portfolio need  Other needs.

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STRATEGIES FOR DRUG
DISCOVERY
1.Approach:
 A continuum of random screening
through rational drug design.
 Tests designed to identify compound for
development is…
1.high activity in selected tests.
2.low activity in other tests
3.other desired properties.

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Type of tests to define success

 Mechanism orientation.

 Disease orientation.

 Symptoms orientation.

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 Chemicals to be tested
1.Synthetic chemicals.
2.Distinctive problems of natural
products.

 Participants in drug discovery:

1. biologist
2.chemists
3.special consultants

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 Special discovery needs:
 chronic diseases
 biotechnology
 infectious diseases

• Animal models in discovery

 models of diseases Vs models of
 symptoms.
 symptom models
 transgenic models

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THANK YOU FRIENDS

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