chances & challenges of bioinformatics in tcm prof. qiao yanjiang zhang yanling...
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Chances & Challenges of
Bioinformatics in TCM
Prof. Qiao Yanjiang
Zhang Yanling
Beijing University of Chinese Medicine
Outline
• Background
• Chances and Challenges
• Brief Idea of Our Work
• A Simple Example
Bioinformatics can do in TCM
1R4L from PDB
Pathway form KEGG
Integral and traditional Theory
Thousands of years of clinical experience
More than nine thousand material medica
How to communicate with modern science?
How to make a further progress?
Chances
Syndrome Differentiation Harmony & Wholism
Challenges
Brief Idea of Our Work
D A H AH A/D AH/H E
ACE17798
188 6563 52
5E-04
0.79 16.02
AngII 177981
532 49172 4900.00
31.00 3.33
PDE417798
1285 31297 168
0.002
0.54 3.35
5-HT317798
1278 40722 200
0.002
0.49 3.14
HMG-CoA 177981
215 33718 1360.00
10.40 3.34
D： number of molecules in database
A： number of active molecules in database
H： number of hit molecules
AH： number of active molecules in hitlist
DA
HAHE
/
/
Virtual Screening
Blue = medicine 1Yellow = medicine 2Green = medicine 3Black= superposition of two websRed= superposition of three webs Systems Driven Translational MedicineSystems Driven Translational MedicineSystems Driven Translational Medicine
Model of Cancer
Herbs
Compounds
Formulas
Formula= Herb1+Herb2+……+Herbn
Herb= Compound1+Compound2+……+Compoundj
Formula = Compound1+Compound2+……+Compoundm
f ( )
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?f ( )
f ( )
Compounds Database of Fufang Danshen Tablets
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TNFa
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HM G-C o A
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LDL
Ѫ¹Ü°ß¿é
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TNFR
×éÖ¯ËðÉË
TNFR
×éÖ¯ËðÉË
C O X2 P G E
2
P G E/ EP
Ѫ¹ÜÐÂÉúÒò×Ó
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A C EA ngII
A ngII R
C aÀë×Ó
P IP 2/ IP 3
P DEG M
P
µ°°×¼¤Ã¸G
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¸Î ϸ °û
OOO
O
O
OH
OHOH
OH
OH
OH
O
O
O
O
O
O
O
OH
OHOH
OH
OH
OH
OH
OH
OH
O
OO
O
OH
OH
OH
OH
CH3
O
HH
OOH
O
O
H
OH
OH
H
OH
OH
OH
OH
O
COO-
COO- Mg2+
O
O
O
OH
OH
OH
OHOH
OH
OH
H
O
O
OO OH
OHOHOH
OH
OH
H H
H
HMG-CoA
T-cellO
O
O
O
O
O
O
OH
OHOH
OH
OH
OH
OH
OH
OH O
HH
OOH
O
O
H
OH
OH
H
OH
OH
OH
OH
O
COO-
COO- Mg2+
O
O
OO
OH
OH
OH
OH
CH3
O
O
O
O
OCH3
CH3
CH3
PDE
O
O
OH
CH3
CH3
CH3
TNFɑ
O
O
OH
CH3
CH3
CH3
CH3
OH
CH3
CH3CH3
CH3
H
HH
O
OH
OH
OOCH3CH3
O
O
OH
CH3
CH3
CH3
O
O
OH
CH3
CH3
CH3
OH
CH3CH3
OH
CH3
CH3O
O
O CH3
OHCH3
O
O
OH
O
CH
3
CH
3
CH
3H
O
O
OH
O
CH3CH3
CH3CH3 H
O
O
OCH3
OH
CH3
CH3
O
O
OOH
CH3
CH3 CH3
COX2
OOO
O
O
OH
OHOH
OH
OH
OH
O
O
O
CH3
CH3
O
O
O
CH3 CH3
OH
CH3
OO
O
CH 3
CH 3
CH 3
O
O
O
OO OH
O
OH
OH
OH
OH
OH
CH 3
O
O
O
O
OCH3
CH3
CH3
O
O
O
O
OH
OH
OH
OH
CH 3
O
O
O
CH 2OH
CH 3
O
O
OCH3
CH3
O
OOHO
O
OHOH
CH3
CH3
OO
O
CH 3
CH 3
O
O
O
CH3
CH3
CH3
O
O
O
O
O
O
O
OH
OHOH
OH
OH
OH
OH
OH
OH
AngIIO
HHO
OHO
OH
OH
OH
H
OHOH
OHOH
O
COO-COO-
Mg2+
O
O
O
OH OH
OH
OH
OH
OH
OH
H
O
O
OO
OH
OH
OH
OH
CH 3
O
O
O
OO OH
O
OH
OH
OH
OH
OH
CH 3
O
O
O
O
OH
OH
OH
OHOH
OH
H
H
H
O
O
OO
O
O
O
OH
OH
OH OH
OH
OH
OH
OH
OH
Thanks for Your Attention!
We’re Waiting for
YOU!