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Presented by: Hafila ashraf
              M.Pharm(pharmaceutical
                         chemistry)
              DPS,RIMSR,MGU,kottayam
              kerala,india

Guide:Mr.Jayaprakash,senior lecturer
              DPS,RIMSR
OBJECTIVE
Structure based drug design of curcumin
analogues including 3D QSAR & Molecular
docking 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.
 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.
Analogues construction &
preparartion

   GLO1(PDB ID:1QIN)preparation
   and grid glide generation


      Site mapping


          Docking
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.
Rhizomes of Curcuma longa
Lin
(Zingiberaceae)
Extraction by alcoholic extraction by soxhlet.
Marketed curcumin standard
From sami labs lmt.
Formaldehyde.urea,phenyl
hydrazine
Thioglycolic acid,benzoic acid
thiomerasal etc
• 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 sulfuric
CHEMICAL     acid-purple
           • Melting point-183degree
Tryphan blue exclusion method

Sulforhodamine dye test
structure based drug design of curcumin analogues

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structure based drug design of curcumin analogues

  • 1. Presented by: Hafila ashraf M.Pharm(pharmaceutical chemistry) DPS,RIMSR,MGU,kottayam kerala,india Guide:Mr.Jayaprakash,senior lecturer DPS,RIMSR
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  • 3. OBJECTIVE Structure based drug design of curcumin analogues including 3D QSAR & Molecular docking 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.
  • 4.  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.
  • 5. Analogues construction & preparartion GLO1(PDB ID:1QIN)preparation and grid glide generation Site mapping Docking
  • 6. 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.
  • 7. Rhizomes of Curcuma longa Lin (Zingiberaceae) Extraction by alcoholic extraction by soxhlet. Marketed curcumin standard From sami labs lmt.
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  • 12. • 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 sulfuric CHEMICAL acid-purple • Melting point-183degree
  • 13. Tryphan blue exclusion method Sulforhodamine dye test