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Difference between SAR & QSAR

Publié dans : Sciences
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  1. 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. 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. 3. SAR / QSAR “SAR is a qualitative not a quantitative relationship”
  4. 4. 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
  5. 5. QSAR (Quantitative structure activity relationship)  2D analysis – In this two types  Hansch analysis –  Free-Wilson Analysis -
  6. 6. 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