SAR-Structure Activity Relation

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Powerpoint Templates STRUCTURE ACTIVITY RELATIONSHIP By Anitha Sri.M.

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AGENDA: What is a chemical structure? What is activity? What is SAR? Why SAR exists? What are the structural factors that influence the physicochemical properties? How the physicochemical properties influence the activity of a molecule? What are SAR studies and why are they done for a chemical structure? When SAR studies are done? How SAR studies are done?

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CHEMICAL STRUCTURE: A Chemical Structure includes molecular geometry, electronic structure and crystal structure of a molecule. BIOLOGICAL ACTIVITY: Biological activity is an expression describing the beneficial or adverse effects of a drug on living matter.

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Structure-activity relationship is the relationship between chemical structure and pharmacological activity of a compound. What is SAR? Why SAR exists? The interaction of the drug molecule with a protein depends on its chemical structure.

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SIMPLE HYDROCARBONS: sp 3 hybrid orbitals -Tetrahedral Possibility of chirality sp 2 – trigonal Component of double bond sp – linear Component of triple bond

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HETEROATOMS: pentavalent trivalent linear hexavalent

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HYDROCARBONS BONDED TO HETEROATOMS:

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MORPHINE

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STEREOCHEMISTRY:

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ACID – BASE CHEMISTRY:

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BIOLOGICALLY SIGNIFICANT NITROGEN CONTAINING COMPOUNDS:

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PHYSICOCHEMICAL PROPERTIES AND DRUG ACTION: Hydrogen bonding: Partition coefficient:

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BIOSTERIC REPLACEMENTS:

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DRUG – RECEPTOR BONDING:

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3 point attachment 2 point attachment

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What are SAR studies? The studies involving the modification of the drug molecule in a systematic fashion and determination of how these changes affect biological activity. Why SAR studies are done? It has the advantages like: 1. Increased potency. 2. Greater selectivity. 3. Increased or decreased duration of action. 4. Low toxicity. 5. Increased stability.

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Chemical compound Lead molecule screening When SAR studies are done? pruning Pharmacophore

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Screening Screening is the systematic examination of a chemical molecule to identify the lead molecule. Methods of screening: 1. Identification by Random screening. 2. Identification by Non-Random screening. 3. Identification by drug metabolism studies. 4. Identification by observing side effects.

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Identification by drug metabolism studies: azo reductase Prontosil Sulphanilamide

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Identification by observing side effects: Benzodioxanes Ethanolamines Ethylenediamine Promethazine Chlorpromazine

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Chlorothiazide Diazoxide

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Pruning: Pruning is the refinement of lead structure. It is done to determine the pharmacophore. PHARMACOPHORE: A pharmacophore is a spatial arrangement of functional groups essential for biological activity. It is a pattern that emerges from a set of molecules with a common biological activity.

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A C D E Benzomorphan Meperidine Morphine Levorphanol B A B D C A D A D B

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These SAR studies are done through Analog Approach. ANALOG APPROACH: 1. Homologs. 2. Molecular fragmentation. 3. Addition of functional groups. 4. Isosteric Replacements. 5. Stereochemistry. 6. Ionisation.

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HOMOLOGS: CH 3 --- + N---(CH2) n ---CH 3 Cl - CH3 | | CH3 alkyltrimethylammoniumchloride

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MOLECULAR FRAGMENTATION: H cocaine tropococaine

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ADDITION OF FUNCTIONAL GROUPS: Tolazoline Naphazoline

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ISOSTERIC REPLACEMENTS: 1. Uracil 5-Fluorouracil 2. Hypoxanthine 6-mercaptopurine

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sulfanilamide PABA 3. 4. O chlorpromazine Oxygen isostere

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STEREOCHEMISTRY: Pentobarbitol Amobarbitol tuberculostatic causes blindness Ethambutol 1. 2.

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O H O H S + Dimethylsulfonium analog Permanently uncharged sulphide I - IONISATION:

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CONCLUSION: SAR deals with the influence of the functional groups present in the drug on its biological activity. SAR studies are done to determine the pattern of this influence which is employed in the drug design and in the synthesis of many new drugs of desired pharmacological activity.

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REFERENCES: Thomas L. Lemke, David A. Williams/LWW. FOYE’S PRINCIPLES OF MEDICINAL CHEMISTRY#6 th ed (SAE), New Delhi: Wolters Kluwer. p. 26 – 52. 2. Paul Beringer, Linda Felton et al. /Remington/LWW. The Science and Practice of Pharmacy#21 st ed, Vol.1, New Delhi: Wolters Kluwer. p. 468 – 478. 3. http://wiz.2.pharm.wayne.edu/ 4. www.answers.com/definitions/ 5. figs: www.wikipedia.com

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