1. Presented by
Mr. Bharat Kumar
17mph202
Guided by
Dr. Vivek Vyas
Assistant professor
Department of Pharmacology,
Institute of Pharmacy,
Nirma university, Ahmedabad
SAR / QSAR
2. Definition
SAR (Structure activity relationship)
The analysis of the dependence of biological effects of a chemical upon its
molecular structure.
Molecular structure and biological activity are correlated by observing the results
of systematic structural modification on defined biological endpoints.
QSAR (Quantitative structure activity relationship)
A QSAR is a mathematical relationship between a biological activity of a
molecular system and its geometric and chemical characteristics.
3.
4. SAR / QSAR
“SAR is a qualitative not a quantitative relationship”
5. Structure Activity Relationship (SAR)
Aim - Identify which functional groups are important for binding and/or activity
Method
Alter, remove or mask a functional group
Test the analogue for activity
Modifications may disrupt binding by electronic / steric effects
Easiest analogues to make are those made from lead compound
Possible modifications may depend on other groups present
Some analogues may have to be made by a full synthesis (e.g. replacing an aromatic
ring with a cyclohexane ring)
Allows identification of important groups involved in binding
6. QSAR (Quantitative structure activity relationship)
2D analysis – In this two types
Hansch analysis –
Free-Wilson Analysis -
7. QSAR (Quantitative structure activity relationship)
3D analysis
Comparative Molecular Field Analysis (CoMFA) - It provide
a. Steric values
b. Electrostatic values
Comparative Molecular Similarity Index Analysis (CoMSIA) -
It provide steric and electrostatic values and consider
1. H - bond donor
2. H - bond acceptor
3. Hydrophobic field