Scribd
Upload
372 views17 pages

Structure-Based Drug Design Overview

This document discusses structure-based drug design and discovery. It explains that structure-based drug design uses 3D structures of enzyme active sites determined by X-ray crystallography to design chemicals that fit the active sites of disease-causing enzymes. This allows for faster, less expensive and more specific drug design compared to traditional methods. The process involves determining the protein structure, active site, designing inhibitors, synthesizing lead compounds, and refining them based on structural analysis of binding. Drug discovery aims to identify new chemical entities with particular biological activities based on medical, social and other needs through screening and rational drug design approaches.

Uploaded by

princeoftolgate
Copyright
© Attribution Non-Commercial (BY-NC)
We take content rights seriously. If you suspect this is your content, claim it here.
Available Formats
Download as PPT or read online on Scribd
372 views17 pages

Structure-Based Drug Design Overview

This document discusses structure-based drug design and discovery. It explains that structure-based drug design uses 3D structures of enzyme active sites determined by X-ray crystallography to design chemicals that fit the active sites of disease-causing enzymes. This allows for faster, less expensive and more specific drug design compared to traditional methods. The process involves determining the protein structure, active site, designing inhibitors, synthesizing lead compounds, and refining them based on structural analysis of binding. Drug discovery aims to identify new chemical entities with particular biological activities based on medical, social and other needs through screening and rational drug design approaches.

Uploaded by

princeoftolgate
Copyright
© Attribution Non-Commercial (BY-NC)
We take content rights seriously. If you suspect this is your content, claim it here.
Available Formats
Download as PPT or read online on Scribd

WELCOME TO ALL

1
DEPARTMENT OF
CHEMISTRY
[Link]’S COLLEGE

2
STRUCTURE BASED DRUG
DESIGN AND DISCOVERY

3
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.

4
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.
5
ADVANTAGES
 Useful results are obtained faster than the
traditional drug design methods.

 Process is less expensive.

 The compounds are more specific and less


toxic.

6
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.

7
MONOMER MONOMER

MONOMER

8
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.

9
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.

10
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.

11
Targeted discovery research goals
depends on…

 Medical need  Social need.

 Commercial need.  Scientific need.

 Portfolio need  Other needs.

12
STRATEGIES FOR DRUG
DISCOVERY
[Link]:
 A continuum of random screening
through rational drug design.
 Tests designed to identify compound for
development is…
[Link] activity in selected tests.
[Link] activity in other tests
[Link] desired properties.

13
Type of tests to define success

 Mechanism orientation.

 Disease orientation.

 Symptoms orientation.

14
 Chemicals to be tested
[Link] chemicals.
[Link] problems of natural
products.

 Participants in drug discovery:


1. biologist
[Link]
[Link] consultants

15
 Special discovery needs:
 chronic diseases
 biotechnology
 infectious diseases

• Animal models in discovery


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

16
THANK YOU FRIENDS

17

You might also like