1. “Structure Based Drug Design for Antidiabetics”
PTPN1 in PDB view

2. Steps for structure or Structure Based Drug Design, in brief
Structure of target protein
receptor
Preparation of a computational model for in-silico analysis
Docking and analysis
database
Ligand
Ligand optimization
Lead molecule
Hindu College of Pharmacy, Guntur A.P
1/31/2015

3. BURGER’S “MEDICINAL CHEMISTRY AND DRUG DISCOVERY”, JHON WILEY AND SONS PUBLICATION, LONDON,SIXTH EDITION, 2009
Hindu College of Pharmacy, Guntur A.P
1/31/2015

4. Structure Based Drug Design
Compound databases,
Microbial broths,
Plants extracts,
Combinatorial Libraries
Target Enzyme
(or) Receptor
Random screening
synthesis
3D structure by
Crystallography,
NMR, electron
microscopy (or)
Homology Modeling
Lead molecule
Receptor-Ligand
Complex
Testing
Redesign
to improve
affinity,
specificity etc.
Docking
Linking or
Binding
3D QSAR
3D ligand
Databases
BURGER’S “MEDICINAL CHEMISTRY AND DRUG DISCOVERY”, JHON WILEY AND SONS PUBLICATION, LONDON,SIXTH EDITION, 2009
Hindu College of Pharmacy, Guntur A.P
1/31/2015

5. How to design a drug by using SBDD – an example
1. Obtain target protein 2. Preparation of protein 3. Identification of receptor pocket 4. Preparation of compound database 5. Docking 6. Analysis 7. Ligand optimization 8. Re-evaluation 9. Identification of lead molecule
Hindu College of Pharmacy, Guntur A.P
1/31/2015

6. Thank you
Hindu College of Pharmacy, Guntur A.P
1/31/2015