structure based drug design of curcumin analogues

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its a protocol of my pg project,based on noval drug design and synthesis of curcumin analogues as anti cancer agent

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structure based drug design of curcumin analogues

  1. 1. Presented by: Hafila ashraf M.Pharm(pharmaceutical chemistry) DPS,RIMSR,MGU,kottayam kerala,indiaGuide:Mr.Jayaprakash,senior lecturer DPS,RIMSR
  2. 2. OBJECTIVEStructure based drug design of curcuminanalogues including 3D QSAR & Moleculardocking with maestro.To synthesize the high scored curcumin analogue and confirm the structure by FT-IR,NMR and TLC methods.To establish the anticancer activity of high scored curcumin analogue by colonic cancer cell line and ovarian cancer cell line.
  3. 3.  curcumin act by multitude of different mechanisms, including transcription,corepressors and gene regulating apoptosis. Unlike most drugs curcumin shows low toxicity data(no dose limiting toxicity up to 10g/day) We use daily turmeric in our food, even then cancer potential in India is higher? Low bioavailability due to poor solubility & instability in aqueous solution & alkaline pH. So design and synthesis of new curcumin analogues in which modified beta keto enolic moiety may improve activity.
  4. 4. Analogues construction &preparartion GLO1(PDB ID:1QIN)preparation and grid glide generation Site mapping Docking
  5. 5. 3D QSAR,CoMFA,CoMSIA ADMET profile from qikprop Synthesis of best scored curcumin analogue chemical tests,FTIR,NMR,TLC characterisation Antitumor activity study of prepared analogue and standard with colonic and ovarian cancer cell lines,using tryphan blue.
  6. 6. Rhizomes of Curcuma longaLin(Zingiberaceae)Extraction by alcoholic extraction by soxhlet.Marketed curcumin standardFrom sami labs lmt.
  7. 7. Formaldehyde.urea,phenylhydrazineThioglycolic acid,benzoic acidthiomerasal etc
  8. 8. • KBr pellet method FT IR • Characteristic peaks evaluated • Characteriistic peaks evaluated NMR • Compared with standard curcumin • Mobile phase:toluene:ethylacetate(93:7) TLC • Stationary phase:silicagel G • With alkali-red • In alcohol & glacial acetic acid-vanilline sulfuricCHEMICAL acid-purple • Melting point-183degree
  9. 9. Tryphan blue exclusion methodSulforhodamine dye test

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