The objective was to design curcumin analogues using 3D-QSAR and molecular docking. The highest scoring analogue would be synthesized and confirmed through FT-IR, NMR and TLC. Its anticancer activity against colon and ovarian cancer cell lines would then be established. Curcumin was extracted from turmeric and various analogues were constructed, prepared and their ADMET profiles analyzed to select the best candidate for synthesis and evaluation of antic

1. Presented by: Hafila ashraf
M.Pharm(pharmaceutical
chemistry)
DPS,RIMSR,MGU,kottayam
kerala,india
Guide:Mr.Jayaprakash,senior lecturer
DPS,RIMSR

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.

10. Formaldehyde.urea,phenyl
hydrazine
Thioglycolic acid,benzoic acid
thiomerasal etc

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