药学学报

No.	Name	Chemical formula	OB/%	DL
1	Mairin	C₃₀H₄₈O₃	55.38	0.78
2	Jaranol	C₁₇H₁₄O₆	50.83	0.29
3	Isorhamnetin	C₁₆H₁₂O₇	49.60	0.31
4	Bifendate	C₂₀H₁₈O₁₀	31.10	0.67
5	Formononetin	C₁₆H₁₂O₄	69.67	0.21
6	Isoflavanone	C₁₅H₁₇O₆	109.99	0.30
7	Calycosin	C₁₆H₁₂O₅	47.75	0.24
8	Kaempferol	C₁₅H₁₀O₆	41.88	0.24
9	Folic acid	C₁₉H₁₉N₇O₆	68.96	0.71
10	Quercetin	C₁₅H₁₀O₇	46.43	0.28
11	Perlolyrine	C₁₆H₁₂N₂O₂	65.95	0.27
12	ZINC03978781	C₂₉H₄₈O	43.83	0.76
13	Stigmasterol	C₂₉H₄₈O	43.83	0.76
14	Spinasterol	C₂₉H₄₈O	42.98	0.76
15	Frutinone A	C₁₆H₈O₄	65.90	0.34
16	Luteolin	C₁₅H₁₀O₆	36.16	0.25
17	Taraxerol	C₃₀H₅₀O	38.40	0.77
18	Stigmast-7-enol	C₂₉H₅₀O	37.42	0.75
19	Glycitein	C₁₆H₁₂O₅	50.48	0.24
20	Spinoside A	C₃₉H₅₆O₁₂	41.75	0.40
21	11-Hydroxyrankinidine	C₂₀H₂₄N₂O₄	40.00	0.66
22	α-Amyrin	C₃₀H₅₀O	39.51	0.76
23	Beta-sitosterol	C₂₇H₄₂O₃	40.39	0.85
24	Glycine	C₂H₅NO₂	48.74	0.00
25	Arginine	C₆H₁₄N₄O₂	47.64	0.03
26	Histidine	C₆H₉N₃O₂	53.18	0.03
27	Glutamate	C₅H₉NO₄	96.25	0.02
28	Alanine	C₃H₇NO₂	87.69	0.01
29	Proline	C₅H₉NO₂	77.57	0.01
30	Hydroxyproline	C₅H₉NO₃	99.25	0.02
31	Threonine	C₄H₉NO₃	73.52	0.01
32	Lysine	C₆H₁₄N₂O₂	29.33	0.02
33	Astragaloside Ⅳ	C₄₁H₆₈O₁₄	-	-
34	Atractylenolide Ⅰ	C₁₅H₁₈O₂	37.37	0.15
35	Atractylenolide Ⅱ	C₁₅H₂₀O₂	47.50	0.15
36	Atractylenolide Ⅲ	C₁₅H₂₀O₃	31.15	0.17
37	Cis-Ligustilide	C₁₂H₁₄O₂	51.30	0.07
38	Ferulic acid	C₁₀H₁₀O₄	39.56	0.06
39	Heriguard	C₁₆H₁₈O₉	11.93	0.33
40	Ononin	C₂₂H₂₂O₉	11.52	0.78
41	Tangshenoside Ⅱ	C₁₇H₂₄O₉	19.50	0.32
42	Catalpol	C₁₅H₂₂O₁₀	5.07	0.44
43	C1	C₁₇H₁₄O₃	42.56	0.20
44	C2	C₁₈H₁₄O₄	32.16	0.41
45	C3	C₁₇H₁₄O₆	-	-
46	C4	C₂₉H₄₆O	-	-
47	C5	C₁₇H₁₈O₅	-	-
48	C6	C₂₉H₄₈O	-	-
49	C7	C₁₈H₂₀O₅	74.69	0.30

No.

Name

Chemical formula

OB/%

Mairin

C₃₀H₄₈O₃

55.38

0.78

Jaranol

C₁₇H₁₄O₆

50.83

0.29

Isorhamnetin

C₁₆H₁₂O₇

49.60

0.31

Bifendate

C₂₀H₁₈O₁₀

31.10

0.67

Formononetin

C₁₆H₁₂O₄

69.67

0.21

Isoflavanone

C₁₅H₁₇O₆

109.99

0.30

Calycosin

C₁₆H₁₂O₅

47.75

0.24

Kaempferol

C₁₅H₁₀O₆

41.88

0.24

Folic acid

C₁₉H₁₉N₇O₆

68.96

0.71

Quercetin

C₁₅H₁₀O₇

46.43

0.28

Perlolyrine

C₁₆H₁₂N₂O₂

65.95

0.27

ZINC03978781

C₂₉H₄₈O

43.83

0.76

Stigmasterol

C₂₉H₄₈O

43.83

0.76

Spinasterol

C₂₉H₄₈O

42.98

0.76

Frutinone A

C₁₆H₈O₄

65.90

0.34

Luteolin

C₁₅H₁₀O₆

36.16

0.25

Taraxerol

C₃₀H₅₀O

38.40

0.77

Stigmast-7-enol

C₂₉H₅₀O

37.42

0.75

Glycitein

C₁₆H₁₂O₅

50.48

0.24

Spinoside A

C₃₉H₅₆O₁₂

41.75

0.40

11-Hydroxyrankinidine

C₂₀H₂₄N₂O₄

40.00

0.66

α-Amyrin

C₃₀H₅₀O

39.51

0.76

Beta-sitosterol

C₂₇H₄₂O₃

40.39

0.85

Glycine

C₂H₅NO₂

48.74

0.00

Arginine

C₆H₁₄N₄O₂

47.64

0.03

Histidine

C₆H₉N₃O₂

53.18

0.03

Glutamate

C₅H₉NO₄

96.25

0.02

Alanine

C₃H₇NO₂

87.69

0.01

Proline

C₅H₉NO₂

77.57

0.01

Hydroxyproline

C₅H₉NO₃

99.25

0.02

Threonine

C₄H₉NO₃

73.52

0.01

Lysine

C₆H₁₄N₂O₂

29.33

0.02

Astragaloside Ⅳ

C₄₁H₆₈O₁₄

Atractylenolide Ⅰ

C₁₅H₁₈O₂

37.37

0.15

Atractylenolide Ⅱ

C₁₅H₂₀O₂

47.50

0.15

Atractylenolide Ⅲ

C₁₅H₂₀O₃

31.15

0.17

Cis-Ligustilide

C₁₂H₁₄O₂

51.30

0.07

Ferulic acid

C₁₀H₁₀O₄

39.56

0.06

Heriguard

C₁₆H₁₈O₉

11.93

0.33

Ononin

C₂₂H₂₂O₉

11.52

0.78

Tangshenoside Ⅱ

C₁₇H₂₄O₉

19.50

0.32

Catalpol

C₁₅H₂₂O₁₀

5.07

0.44

C₁₇H₁₄O₃

42.56

0.20

C₁₈H₁₄O₄

32.16

0.41

C₁₇H₁₄O₆

C₂₉H₄₆O

C₁₇H₁₈O₅

C₂₉H₄₈O

C₁₈H₂₀O₅

74.69

0.30

No.	Name	Chemical formula	OB/%	DL
1	Mairin	C₃₀H₄₈O₃	55.38	0.78
2	Jaranol	C₁₇H₁₄O₆	50.83	0.29
3	Isorhamnetin	C₁₆H₁₂O₇	49.60	0.31
4	Bifendate	C₂₀H₁₈O₁₀	31.10	0.67
5	Formononetin	C₁₆H₁₂O₄	69.67	0.21
6	Isoflavanone	C₁₅H₁₇O₆	109.99	0.30
7	Calycosin	C₁₆H₁₂O₅	47.75	0.24
8	Kaempferol	C₁₅H₁₀O₆	41.88	0.24
9	Folic acid	C₁₉H₁₉N₇O₆	68.96	0.71
10	Quercetin	C₁₅H₁₀O₇	46.43	0.28
11	Perlolyrine	C₁₆H₁₂N₂O₂	65.95	0.27
12	ZINC03978781	C₂₉H₄₈O	43.83	0.76
13	Stigmasterol	C₂₉H₄₈O	43.83	0.76
14	Spinasterol	C₂₉H₄₈O	42.98	0.76
15	Frutinone A	C₁₆H₈O₄	65.90	0.34
16	Luteolin	C₁₅H₁₀O₆	36.16	0.25
17	Taraxerol	C₃₀H₅₀O	38.40	0.77
18	Stigmast-7-enol	C₂₉H₅₀O	37.42	0.75
19	Glycitein	C₁₆H₁₂O₅	50.48	0.24
20	Spinoside A	C₃₉H₅₆O₁₂	41.75	0.40
21	11-Hydroxyrankinidine	C₂₀H₂₄N₂O₄	40.00	0.66
22	α-Amyrin	C₃₀H₅₀O	39.51	0.76
23	Beta-sitosterol	C₂₇H₄₂O₃	40.39	0.85
24	Glycine	C₂H₅NO₂	48.74	0.00
25	Arginine	C₆H₁₄N₄O₂	47.64	0.03
26	Histidine	C₆H₉N₃O₂	53.18	0.03
27	Glutamate	C₅H₉NO₄	96.25	0.02
28	Alanine	C₃H₇NO₂	87.69	0.01
29	Proline	C₅H₉NO₂	77.57	0.01
30	Hydroxyproline	C₅H₉NO₃	99.25	0.02
31	Threonine	C₄H₉NO₃	73.52	0.01
32	Lysine	C₆H₁₄N₂O₂	29.33	0.02
33	Astragaloside Ⅳ	C₄₁H₆₈O₁₄	-	-
34	Atractylenolide Ⅰ	C₁₅H₁₈O₂	37.37	0.15
35	Atractylenolide Ⅱ	C₁₅H₂₀O₂	47.50	0.15
36	Atractylenolide Ⅲ	C₁₅H₂₀O₃	31.15	0.17
37	Cis-Ligustilide	C₁₂H₁₄O₂	51.30	0.07
38	Ferulic acid	C₁₀H₁₀O₄	39.56	0.06
39	Heriguard	C₁₆H₁₈O₉	11.93	0.33
40	Ononin	C₂₂H₂₂O₉	11.52	0.78
41	Tangshenoside Ⅱ	C₁₇H₂₄O₉	19.50	0.32
42	Catalpol	C₁₅H₂₂O₁₀	5.07	0.44
43	C1	C₁₇H₁₄O₃	42.56	0.20
44	C2	C₁₈H₁₄O₄	32.16	0.41
45	C3	C₁₇H₁₄O₆	-	-
46	C4	C₂₉H₄₆O	-	-
47	C5	C₁₇H₁₈O₅	-	-
48	C6	C₂₉H₄₈O	-	-
49	C7	C₁₈H₂₀O₅	74.69	0.30

No.

Name

Chemical formula

OB/%

Mairin

C₃₀H₄₈O₃

55.38

0.78

Jaranol

C₁₇H₁₄O₆

50.83

0.29

Isorhamnetin

C₁₆H₁₂O₇

49.60

0.31

Bifendate

C₂₀H₁₈O₁₀

31.10

0.67

Formononetin

C₁₆H₁₂O₄

69.67

0.21

Isoflavanone

C₁₅H₁₇O₆

109.99

0.30

Calycosin

C₁₆H₁₂O₅

47.75

0.24

Kaempferol

C₁₅H₁₀O₆

41.88

0.24

Folic acid

C₁₉H₁₉N₇O₆

68.96

0.71

Quercetin

C₁₅H₁₀O₇

46.43

0.28

Perlolyrine

C₁₆H₁₂N₂O₂

65.95

0.27

ZINC03978781

C₂₉H₄₈O

43.83

0.76

Stigmasterol

C₂₉H₄₈O

43.83

0.76

Spinasterol

C₂₉H₄₈O

42.98

0.76

Frutinone A

C₁₆H₈O₄

65.90

0.34

Luteolin

C₁₅H₁₀O₆

36.16

0.25

Taraxerol

C₃₀H₅₀O

38.40

0.77

Stigmast-7-enol

C₂₉H₅₀O

37.42

0.75

Glycitein

C₁₆H₁₂O₅

50.48

0.24

Spinoside A

C₃₉H₅₆O₁₂

41.75

0.40

11-Hydroxyrankinidine

C₂₀H₂₄N₂O₄

40.00

0.66

α-Amyrin

C₃₀H₅₀O

39.51

0.76

Beta-sitosterol

C₂₇H₄₂O₃

40.39

0.85

Glycine

C₂H₅NO₂

48.74

0.00

Arginine

C₆H₁₄N₄O₂

47.64

0.03

Histidine

C₆H₉N₃O₂

53.18

0.03

Glutamate

C₅H₉NO₄

96.25

0.02

Alanine

C₃H₇NO₂

87.69

0.01

Proline

C₅H₉NO₂

77.57

0.01

Hydroxyproline

C₅H₉NO₃

99.25

0.02

Threonine

C₄H₉NO₃

73.52

0.01

Lysine

C₆H₁₄N₂O₂

29.33

0.02

Astragaloside Ⅳ

C₄₁H₆₈O₁₄

Atractylenolide Ⅰ

C₁₅H₁₈O₂

37.37

0.15

Atractylenolide Ⅱ

C₁₅H₂₀O₂

47.50

0.15

Atractylenolide Ⅲ

C₁₅H₂₀O₃

31.15

0.17

Cis-Ligustilide

C₁₂H₁₄O₂

51.30

0.07

Ferulic acid

C₁₀H₁₀O₄

39.56

0.06

Heriguard

C₁₆H₁₈O₉

11.93

0.33

Ononin

C₂₂H₂₂O₉

11.52

0.78

Tangshenoside Ⅱ

C₁₇H₂₄O₉

19.50

0.32

Catalpol

C₁₅H₂₂O₁₀

5.07

0.44

C₁₇H₁₄O₃

42.56

0.20

C₁₈H₁₄O₄

32.16

0.41

C₁₇H₁₄O₆

C₂₉H₄₆O

C₁₇H₁₈O₅

C₂₉H₄₈O

C₁₈H₂₀O₅

74.69

0.30

No.	Target gene	PDB ID
1	GSTP1	11GS
2	ELANE	1H1B
3	EGFR	1C8P
4	PARP1	1WOK
5	SYK	1XBA
6	NR1I3	1XVP
7	ITGAL	1RD4
8	ESR1	1GWQ
9	JAK2	2B7A
10	ALPP	2GLQ
11	MIF	1GCZ
12	VDR	3CS4
13	RXRA	2ACL
14	SOD1	2C9V
15	GSTM1	1XWK
16	GBA	1OGS
17	FGFR1	2FGI
18	C1S	1ELV
19	JAK3	1YVJ
20	IL10	2ILK
21	CDA	1MQ0
22	CASP1	1ICE
23	INS	1EV3
24	CASP3	1GFW
25	ALB	1BKE
26	TTR	1ETA
27	CASP8	2C2Z
28	TYMS	1JUJ
29	MAPK1	1PME
30	OAT	1OAT
31	TNFRSF1A	1FT4
32	MASP2	1ZJK
33	SERPINE1	1A7C
34	TNF	2ZJC
35	HPRT1	1BZY
36	PKLR	2VGB
37	IL1R1	1G0Y
38	IL4	2CYK
39	PLK1	1Q4O
40	GSTT1	2C3Q
41	CFTR	1XMI
42	CTSG	1CGH
43	OTC	1OTH
44	LPA	1I71
45	PLG	2PK4
46	RAC2	1DS6
47	RHOA	1A2B
48	PNP	1RT9
49	GSS	2HGS
50	CHEK1	2BRO
51	ITPA	2J4E
52	PROC	1AUT
53	HRAS	5P21
54	BRAF	1UWJ
55	NQO2	1SG0
56	ANXA5	1HAK
57	ESRRG	1VJB
58	DHFR	1BOZ
59	AKT1	3CQW
60	SRC	1A07
61	ABL1	1OPL
62	MMP8	1JAP
63	PROCR	1LQV
64	NOS2	1NSI
65	CD2	1HNF
66	ASS1	2NZ2
67	NR1I2	1NRL
68	G6PD	2BH9
69	MTHFD1	1DIA
70	CD1A	1ONQ
71	APRT	1ORE
72	CBS	1JBQ
73	CD81	1G8Q
74	ADH1B	1HSZ
75	PIK3R1	1PIC
76	C1R	2QY0
77	F13A1	1FIE
78	GSK3B	1J1B
79	TREM1	1SMO
80	SULT1E1	1G3M
81	ADH1C	1HT0
82	THRB	1NAX
83	BLVRB	1HE5
84	AKR1C1	1MRQ
85	DHODH	1D3H
86	SELE	1G1T
87	MTAP	1SD2
88	HEXA	2GK1
89	ACE	1UZF

No.

Target gene

PDB ID

GSTP1

11GS

ELANE

1H1B

EGFR

1C8P

PARP1

1WOK

SYK

1XBA

NR1I3

1XVP

ITGAL

1RD4

ESR1

1GWQ

JAK2

2B7A

ALPP

2GLQ

MIF

1GCZ

VDR

3CS4

RXRA

2ACL

SOD1

2C9V

GSTM1

1XWK

GBA

1OGS

FGFR1

2FGI

C1S

1ELV

JAK3

1YVJ

IL10

2ILK

CDA

1MQ0

CASP1

1ICE

INS

1EV3

CASP3

1GFW

ALB

1BKE

TTR

1ETA

CASP8

2C2Z

TYMS

1JUJ

MAPK1

1PME

OAT

1OAT

TNFRSF1A

1FT4

MASP2

1ZJK

SERPINE1

1A7C

TNF

2ZJC

HPRT1

1BZY

PKLR

2VGB

IL1R1

1G0Y

IL4

2CYK

PLK1

1Q4O

GSTT1

2C3Q

CFTR

1XMI

CTSG

1CGH

OTC

1OTH

LPA

1I71

PLG

2PK4

RAC2

1DS6

RHOA

1A2B

PNP

1RT9

GSS

2HGS

CHEK1

2BRO

ITPA

2J4E

PROC

1AUT

HRAS

5P21

BRAF

1UWJ

NQO2

1SG0

ANXA5

1HAK

ESRRG

1VJB

DHFR

1BOZ

AKT1

3CQW

SRC

1A07

ABL1

1OPL

MMP8

1JAP

PROCR

1LQV

NOS2

1NSI

CD2

1HNF

ASS1

2NZ2

NR1I2

1NRL

G6PD

2BH9

MTHFD1

1DIA

CD1A

1ONQ

APRT

1ORE

CBS

1JBQ

CD81

1G8Q

ADH1B

1HSZ

PIK3R1

1PIC

C1R

2QY0

F13A1

1FIE

GSK3B

1J1B

TREM1

1SMO

SULT1E1

1G3M

ADH1C

1HT0

THRB

1NAX

BLVRB

1HE5

AKR1C1

1MRQ

DHODH

1D3H

SELE

1G1T

MTAP

1SD2

HEXA

2GK1

ACE

1UZF

No.	Target gene	PDB ID
1	GSTP1	11GS
2	ELANE	1H1B
3	EGFR	1C8P
4	PARP1	1WOK
5	SYK	1XBA
6	NR1I3	1XVP
7	ITGAL	1RD4
8	ESR1	1GWQ
9	JAK2	2B7A
10	ALPP	2GLQ
11	MIF	1GCZ
12	VDR	3CS4
13	RXRA	2ACL
14	SOD1	2C9V
15	GSTM1	1XWK
16	GBA	1OGS
17	FGFR1	2FGI
18	C1S	1ELV
19	JAK3	1YVJ
20	IL10	2ILK
21	CDA	1MQ0
22	CASP1	1ICE
23	INS	1EV3
24	CASP3	1GFW
25	ALB	1BKE
26	TTR	1ETA
27	CASP8	2C2Z
28	TYMS	1JUJ
29	MAPK1	1PME
30	OAT	1OAT
31	TNFRSF1A	1FT4
32	MASP2	1ZJK
33	SERPINE1	1A7C
34	TNF	2ZJC
35	HPRT1	1BZY
36	PKLR	2VGB
37	IL1R1	1G0Y
38	IL4	2CYK
39	PLK1	1Q4O
40	GSTT1	2C3Q
41	CFTR	1XMI
42	CTSG	1CGH
43	OTC	1OTH
44	LPA	1I71
45	PLG	2PK4
46	RAC2	1DS6
47	RHOA	1A2B
48	PNP	1RT9
49	GSS	2HGS
50	CHEK1	2BRO
51	ITPA	2J4E
52	PROC	1AUT
53	HRAS	5P21
54	BRAF	1UWJ
55	NQO2	1SG0
56	ANXA5	1HAK
57	ESRRG	1VJB
58	DHFR	1BOZ
59	AKT1	3CQW
60	SRC	1A07
61	ABL1	1OPL
62	MMP8	1JAP
63	PROCR	1LQV
64	NOS2	1NSI
65	CD2	1HNF
66	ASS1	2NZ2
67	NR1I2	1NRL
68	G6PD	2BH9
69	MTHFD1	1DIA
70	CD1A	1ONQ
71	APRT	1ORE
72	CBS	1JBQ
73	CD81	1G8Q
74	ADH1B	1HSZ
75	PIK3R1	1PIC
76	C1R	2QY0
77	F13A1	1FIE
78	GSK3B	1J1B
79	TREM1	1SMO
80	SULT1E1	1G3M
81	ADH1C	1HT0
82	THRB	1NAX
83	BLVRB	1HE5
84	AKR1C1	1MRQ
85	DHODH	1D3H
86	SELE	1G1T
87	MTAP	1SD2
88	HEXA	2GK1
89	ACE	1UZF

No.

Target gene

PDB ID

GSTP1

11GS

ELANE

1H1B

EGFR

1C8P

PARP1

1WOK

SYK

1XBA

NR1I3

1XVP

ITGAL

1RD4

ESR1

1GWQ

JAK2

2B7A

ALPP

2GLQ

MIF

1GCZ

VDR

3CS4

RXRA

2ACL

SOD1

2C9V

GSTM1

1XWK

GBA

1OGS

FGFR1

2FGI

C1S

1ELV

JAK3

1YVJ

IL10

2ILK

CDA

1MQ0

CASP1

1ICE

INS

1EV3

CASP3

1GFW

ALB

1BKE

TTR

1ETA

CASP8

2C2Z

TYMS

1JUJ

MAPK1

1PME

OAT

1OAT

TNFRSF1A

1FT4

MASP2

1ZJK

SERPINE1

1A7C

TNF

2ZJC

HPRT1

1BZY

PKLR

2VGB

IL1R1

1G0Y

IL4

2CYK

PLK1

1Q4O

GSTT1

2C3Q

CFTR

1XMI

CTSG

1CGH

OTC

1OTH

LPA

1I71

PLG

2PK4

RAC2

1DS6

RHOA

1A2B

PNP

1RT9

GSS

2HGS

CHEK1

2BRO

ITPA

2J4E

PROC

1AUT

HRAS

5P21

BRAF

1UWJ

NQO2

1SG0

ANXA5

1HAK

ESRRG

1VJB

DHFR

1BOZ

AKT1

3CQW

SRC

1A07

ABL1

1OPL

MMP8

1JAP

PROCR

1LQV

NOS2

1NSI

CD2

1HNF

ASS1

2NZ2

NR1I2

1NRL

G6PD

2BH9

MTHFD1

1DIA

CD1A

1ONQ

APRT

1ORE

CBS

1JBQ

CD81

1G8Q

ADH1B

1HSZ

PIK3R1

1PIC

C1R

2QY0

F13A1

1FIE

GSK3B

1J1B

TREM1

1SMO

SULT1E1

1G3M

ADH1C

1HT0

THRB

1NAX

BLVRB

1HE5

AKR1C1

1MRQ

DHODH

1D3H

SELE

1G1T

MTAP

1SD2

HEXA

2GK1

ACE

1UZF

Active ingredient	Degree	Target name	Degree
Glycine	36	EGFR	19
Alanine	35	JAK2	17
Glutamate	34	SYK	16
Threonine	33	GSTP1	15
Proline	31	IL4	15
Lysine	31	MIF	14
Histidine	29	SOD1	12
Hydroxyproline	27	GSTM1	12
Arginine	16	CASP3	12
Mairin	13	ALB	12
Bifendate	12	PLK1	12
Ferulic acid	11

Active ingredient

Degree

Target name

Degree

Glycine

EGFR

Alanine

JAK2

Glutamate

SYK

Threonine

GSTP1

Proline

IL4

Lysine

MIF

Histidine

SOD1

Hydroxyproline

GSTM1

Arginine

CASP3

Mairin

ALB

Bifendate

PLK1

Ferulic acid

Active ingredient	Degree	Target name	Degree
Glycine	36	EGFR	19
Alanine	35	JAK2	17
Glutamate	34	SYK	16
Threonine	33	GSTP1	15
Proline	31	IL4	15
Lysine	31	MIF	14
Histidine	29	SOD1	12
Hydroxyproline	27	GSTM1	12
Arginine	16	CASP3	12
Mairin	13	ALB	12
Bifendate	12	PLK1	12
Ferulic acid	11

Active ingredient

Degree

Target name

Degree

Glycine

EGFR

Alanine

JAK2

Glutamate

SYK

Threonine

GSTP1

Proline

IL4

Lysine

MIF

Histidine

SOD1

Hydroxyproline

GSTM1

Arginine

CASP3

Mairin

ALB

Bifendate

PLK1

Ferulic acid

Target name	PDB ID	Ingredient	Docking score
ALB	1BKE	Glycine	5.011
TNF	2ZJC	Glycine	5.350
INS	1EV3	Glycine	5.179
ALB	1BKE	Alanine	4.914
TNF	2ZJC	Alanine	5.767
INS	1EV3	Alanine	4.961
MAPK1	1PME	Alanine	5.202
SRC	1A07	Alanine	5.028
ALB	1BKE	Glutamate	4.318
TNF	2ZJC	Glutamate	4.998
INS	1EV3	Glutamate	4.090
MAPK1	1PME	Glutamate	4.670
SRC	1A07	Glutamate	4.193
ALB	1BKE	Threonine	4.096
TNF	2ZJC	Threonine	4.735
INS	1EV3	Threonine	3.613
MAPK1	1PME	Threonine	4.389
SRC	1A07	Threonine	3.711
ALB	1BKE	Lysine	4.802
TNF	2ZJC	Lysine	5.408
INS	1EV3	Lysine	4.181
MAPK1	1PME	Lysine	5.081
SRC	1A07	Lysine	4.712
ALB	1BKE	Hydroxyproline	4.977
TNF	2ZJC	Hydroxyproline	5.886
INS	1EV3	Hydroxyproline	4.438
ALB	1BKE	Arginine	5.158
TNF	2ZJC	Arginine	5.723
INS	1EV3	Arginine	4.726
MAPK1	1PME	Arginine	5.463
SRC	1A07	Arginine	4.954
ALB	1BKE	Mairin	7.986
TNF	2ZJC	Mairin	8.314
INS	1EV3	Mairin	5.000
ALB	1BKE	Bifendate	4.156
TNF	2ZJC	Bifendate	4.611
INS	1EV3	Bifendate	4.011
MAPK1	1PME	Bifendate	5.232
SRC	1A07	Bifendate	3.914
ALB	1BKE	Ferulic acid	3.479
TNF	2ZJC	Ferulic acid	4.207
MAPK1	1PME	Ferulic acid	3.911
SRC	1A07	Ferulic acid	3.067

Target name

PDB ID

Ingredient

Docking score

ALB

1BKE

Glycine

5.011

TNF

2ZJC

Glycine

5.350

INS

1EV3

Glycine

5.179

ALB

1BKE

Alanine

4.914

TNF

2ZJC

Alanine

5.767

INS

1EV3

Alanine

4.961

MAPK1

1PME

Alanine

5.202

SRC

1A07

Alanine

5.028

ALB

1BKE

Glutamate

4.318

TNF

2ZJC

Glutamate

4.998

INS

1EV3

Glutamate

4.090

MAPK1

1PME

Glutamate

4.670

SRC

1A07

Glutamate

4.193

ALB

1BKE

Threonine

4.096

TNF

2ZJC

Threonine

4.735

INS

1EV3

Threonine

3.613

MAPK1

1PME

Threonine

4.389

SRC

1A07

Threonine

3.711

ALB

1BKE

Lysine

4.802

TNF

2ZJC

Lysine

5.408

INS

1EV3

Lysine

4.181

MAPK1

1PME

Lysine

5.081

SRC

1A07

Lysine

4.712

ALB

1BKE

Hydroxyproline

4.977

TNF

2ZJC

Hydroxyproline

5.886

INS

1EV3

Hydroxyproline

4.438

ALB

1BKE

Arginine

5.158

TNF

2ZJC

Arginine

5.723

INS

1EV3

Arginine

4.726

MAPK1

1PME

Arginine

5.463

SRC

1A07

Arginine

4.954

ALB

1BKE

Mairin

7.986

TNF

2ZJC

Mairin

8.314

INS

1EV3

Mairin

5.000

ALB

1BKE

Bifendate

4.156

TNF

2ZJC

Bifendate

4.611

INS

1EV3

Bifendate

4.011

MAPK1

1PME

Bifendate

5.232

SRC

1A07

Bifendate

3.914

ALB

1BKE

Ferulic acid

3.479

TNF

2ZJC

Ferulic acid

4.207

MAPK1

1PME

Ferulic acid

3.911

SRC

1A07

Ferulic acid

3.067

Target name	PDB ID	Ingredient	Docking score
ALB	1BKE	Glycine	5.011
TNF	2ZJC	Glycine	5.350
INS	1EV3	Glycine	5.179
ALB	1BKE	Alanine	4.914
TNF	2ZJC	Alanine	5.767
INS	1EV3	Alanine	4.961
MAPK1	1PME	Alanine	5.202
SRC	1A07	Alanine	5.028
ALB	1BKE	Glutamate	4.318
TNF	2ZJC	Glutamate	4.998
INS	1EV3	Glutamate	4.090
MAPK1	1PME	Glutamate	4.670
SRC	1A07	Glutamate	4.193
ALB	1BKE	Threonine	4.096
TNF	2ZJC	Threonine	4.735
INS	1EV3	Threonine	3.613
MAPK1	1PME	Threonine	4.389
SRC	1A07	Threonine	3.711
ALB	1BKE	Lysine	4.802
TNF	2ZJC	Lysine	5.408
INS	1EV3	Lysine	4.181
MAPK1	1PME	Lysine	5.081
SRC	1A07	Lysine	4.712
ALB	1BKE	Hydroxyproline	4.977
TNF	2ZJC	Hydroxyproline	5.886
INS	1EV3	Hydroxyproline	4.438
ALB	1BKE	Arginine	5.158
TNF	2ZJC	Arginine	5.723
INS	1EV3	Arginine	4.726
MAPK1	1PME	Arginine	5.463
SRC	1A07	Arginine	4.954
ALB	1BKE	Mairin	7.986
TNF	2ZJC	Mairin	8.314
INS	1EV3	Mairin	5.000
ALB	1BKE	Bifendate	4.156
TNF	2ZJC	Bifendate	4.611
INS	1EV3	Bifendate	4.011
MAPK1	1PME	Bifendate	5.232
SRC	1A07	Bifendate	3.914
ALB	1BKE	Ferulic acid	3.479
TNF	2ZJC	Ferulic acid	4.207
MAPK1	1PME	Ferulic acid	3.911
SRC	1A07	Ferulic acid	3.067

Target name

PDB ID

Ingredient

Docking score

ALB

1BKE

Glycine

5.011

TNF

2ZJC

Glycine

5.350

INS

1EV3

Glycine

5.179

ALB

1BKE

Alanine

4.914

TNF

2ZJC

Alanine

5.767

INS

1EV3

Alanine

4.961

MAPK1

1PME

Alanine

5.202

SRC

1A07

Alanine

5.028

ALB

1BKE

Glutamate

4.318

TNF

2ZJC

Glutamate

4.998

INS

1EV3

Glutamate

4.090

MAPK1

1PME

Glutamate

4.670

SRC

1A07

Glutamate

4.193

ALB

1BKE

Threonine

4.096

TNF

2ZJC

Threonine

4.735

INS

1EV3

Threonine

3.613

MAPK1

1PME

Threonine

4.389

SRC

1A07

Threonine

3.711

ALB

1BKE

Lysine

4.802

TNF

2ZJC

Lysine

5.408

INS

1EV3

Lysine

4.181

MAPK1

1PME

Lysine

5.081

SRC

1A07

Lysine

4.712

ALB

1BKE

Hydroxyproline

4.977

TNF

2ZJC

Hydroxyproline

5.886

INS

1EV3

Hydroxyproline

4.438

ALB

1BKE

Arginine

5.158

TNF

2ZJC

Arginine

5.723

INS

1EV3

Arginine

4.726

MAPK1

1PME

Arginine

5.463

SRC

1A07

Arginine

4.954

ALB

1BKE

Mairin

7.986

TNF

2ZJC

Mairin

8.314

INS

1EV3

Mairin

5.000

ALB

1BKE

Bifendate

4.156

TNF

2ZJC

Bifendate

4.611

INS

1EV3

Bifendate

4.011

MAPK1

1PME

Bifendate

5.232

SRC

1A07

Bifendate

3.914

ALB

1BKE

Ferulic acid

3.479

TNF

2ZJC

Ferulic acid

4.207

MAPK1

1PME

Ferulic acid

3.911

SRC

1A07

Ferulic acid

3.067

Target name	PDB ID	Docking score
ALB	1BKE	5.820
TNF	2ZJC	5.199
INS	1EV3	5.566
MAPK1	1PME	5.851
SRC	1A07	5.716

Target name

PDB ID

Docking score

ALB

1BKE

5.820

TNF

2ZJC

5.199

INS

1EV3

5.566

MAPK1

1PME

5.851

SRC

1A07

5.716

Target name	PDB ID	Docking score
ALB	1BKE	5.820
TNF	2ZJC	5.199
INS	1EV3	5.566
MAPK1	1PME	5.851
SRC	1A07	5.716

Target name

PDB ID

Docking score

ALB

1BKE

5.820

TNF

2ZJC

5.199

INS

1EV3

5.566

MAPK1

1PME

5.851

SRC

1A07

5.716

Target name	Protein class
GSTP1	Null
ELANE	Protease; hydrolase
EGFR	Null
PARP1	Ligase; nucleic acid binding
SYK	Transferase; kinase
NR1I3	Transcription factor; receptor; nucleic acid binding
ITGAL	Null
ESR1	Transcription factor; receptor; nucleic acid binding
JAK2	Transferase; kinase
ALPP	Hydrolase; phosphatase
MIF	Null
VDR	Transcription factor; receptor; nucleic acid binding
RXRA	Transcription factor; receptor; nucleic acid binding
SOD1	Oxidoreductase
GSTM1	Glutathione S-transferase mu 1
GBA	Null
FGFR1	Null
C1S	Defense/immunity protein; protease; hydrolase
JAK3	Transferase; kinase
IL10	Signaling molecule
CDA	Hydrolase
CASP1	Protease; enzyme modulator; hydrolase
INS	Null
CASP3	Protease; enzyme modulator; hydrolase
ALB	Transfer/carrier protein
TTR	Transfer/carrier protein; transporter
CASP8	Protease; enzyme modulator; hydrolase
TYMS	Transferase
MAPK1	Transferase; kinase
OAT	Transferase
TNFRSF1A	Receptor
MASP2	Defense/immunity protein; protease; hydrolase
SERPINE1	Enzyme modulator
TNF	Signaling molecule
HPRT1	Transferase; isomerase
PKLR	Pyruvate kinase, liver and RBC
IL1R1	Receptor
IL4	Signaling molecule
PLK1	Null
GSTT1	Oxidoreductase; signaling molecule; cytoskeletal protein; transferase; isomerase; nucleic acid binding
CFTR	Transporter
CTSG	Protease; hydrolase
OTC	Transferase; ligase
LPA	Protease; hydrolase
PLG	Protease; hydrolase
RAC2	Enzyme modulator
RHOA	Enzyme modulator
PNP	Transferase
GSS	Ligase
CHEK1	Transferase; kinase
ITPA	Phosphatase; hydrolase
PROC	Defense/immunity protein; calcium-binding protein
HRAS	Enzyme modulator
BRAF	Transferase; kinase
NQO2	Null
ANXA5	Null
ESRRG	Transcription factor; receptor; nucleic acid binding
DHFR	Oxidoreductase
AKT1	Transfer/carrier protein; transferase; calcium-binding protein; kinase
SRC	Transferase; kinase
ABL1	Transferase; kinase
MMP8	Null
PROCR	Enzyme modulator; receptor
NOS2	Null
CD2	Cell adhesion molecule; defense/immunity protein; signaling molecule; transferase; kinase; receptor
ASS1	Ligase
NR1I2	Transcription factor; receptor; nucleic acid binding
G6PD	Oxidoreductase
MTHFD1	Ligase
CD1A	Defense/immunity protein; receptor
ADH1B	Oxidoreductase
PIK3R1	Enzyme modulator
APRT	Null
CBS	Isomerase; lyase; hydrolase
CD81	Cell adhesion molecule; signaling molecule; receptor
C1R	Protease; enzyme modulator; hydrolase; signaling molecule; calcium-binding protein; receptor
F13A1	Transferase
GSK3B	Transferase; kinase
TREM1	Null
SULT1E1	Transferase
ADH1C	Oxidoreductase
THRB	Transcription factor; receptor; nucleic acid binding
BLVRB	Oxidoreductase
AKR1C1	Oxidoreductase
DHODH	Oxidoreductase
SELE	Null
MTAP	Transferase
HEXA	Hydrolase
ACE	Null

Target name

Protein class

GSTP1

Null

ELANE

Protease; hydrolase

EGFR

Null

PARP1

Ligase; nucleic acid binding

SYK

Transferase; kinase

NR1I3

Transcription factor; receptor; nucleic acid binding

ITGAL

Null

ESR1

Transcription factor; receptor; nucleic acid binding

JAK2

Transferase; kinase

ALPP

Hydrolase; phosphatase

MIF

Null

VDR

Transcription factor; receptor; nucleic acid binding

RXRA

Transcription factor; receptor; nucleic acid binding

SOD1

Oxidoreductase

GSTM1

Glutathione S-transferase mu 1

GBA

Null

FGFR1

Null

C1S

Defense/immunity protein; protease; hydrolase

JAK3

Transferase; kinase

IL10

Signaling molecule

CDA

Hydrolase

CASP1

Protease; enzyme modulator; hydrolase

INS

Null

CASP3

Protease; enzyme modulator; hydrolase

ALB

Transfer/carrier protein

TTR

Transfer/carrier protein; transporter

CASP8

Protease; enzyme modulator; hydrolase

TYMS

Transferase

MAPK1

Transferase; kinase

OAT

Transferase

TNFRSF1A

Receptor

MASP2

Defense/immunity protein; protease; hydrolase

SERPINE1

Enzyme modulator

TNF

Signaling molecule

HPRT1

Transferase; isomerase

PKLR

Pyruvate kinase, liver and RBC

IL1R1

Receptor

IL4

Signaling molecule

PLK1

Null

GSTT1

Oxidoreductase; signaling molecule; cytoskeletal protein; transferase; isomerase; nucleic acid binding

CFTR

Transporter

CTSG

Protease; hydrolase

OTC

Transferase; ligase

LPA

Protease; hydrolase

PLG

Protease; hydrolase

RAC2

Enzyme modulator

RHOA

Enzyme modulator

PNP

Transferase

GSS

Ligase

CHEK1

Transferase; kinase

ITPA

Phosphatase; hydrolase

PROC

Defense/immunity protein; calcium-binding protein

HRAS

Enzyme modulator

BRAF

Transferase; kinase

NQO2

Null

ANXA5

Null

ESRRG

Transcription factor; receptor; nucleic acid binding

DHFR

Oxidoreductase

AKT1

Transfer/carrier protein; transferase; calcium-binding protein; kinase

SRC

Transferase; kinase

ABL1

Transferase; kinase

MMP8

Null

PROCR

Enzyme modulator; receptor

NOS2

Null

CD2

Cell adhesion molecule; defense/immunity protein; signaling molecule; transferase; kinase; receptor

ASS1

Ligase

NR1I2

Transcription factor; receptor; nucleic acid binding

G6PD

Oxidoreductase

MTHFD1

Ligase

CD1A

Defense/immunity protein; receptor

ADH1B

Oxidoreductase

PIK3R1

Enzyme modulator

APRT

Null

CBS

Isomerase; lyase; hydrolase

CD81

Cell adhesion molecule; signaling molecule; receptor

C1R

Protease; enzyme modulator; hydrolase; signaling molecule; calcium-binding protein; receptor

F13A1

Transferase

GSK3B

Transferase; kinase

TREM1

Null

SULT1E1

Transferase

ADH1C

Oxidoreductase

THRB

Transcription factor; receptor; nucleic acid binding

BLVRB

Oxidoreductase

AKR1C1

Oxidoreductase

DHODH

Oxidoreductase

SELE

Null

MTAP

Transferase

HEXA

Hydrolase

ACE

Null

Target name	Protein class
GSTP1	Null
ELANE	Protease; hydrolase
EGFR	Null
PARP1	Ligase; nucleic acid binding
SYK	Transferase; kinase
NR1I3	Transcription factor; receptor; nucleic acid binding
ITGAL	Null
ESR1	Transcription factor; receptor; nucleic acid binding
JAK2	Transferase; kinase
ALPP	Hydrolase; phosphatase
MIF	Null
VDR	Transcription factor; receptor; nucleic acid binding
RXRA	Transcription factor; receptor; nucleic acid binding
SOD1	Oxidoreductase
GSTM1	Glutathione S-transferase mu 1
GBA	Null
FGFR1	Null
C1S	Defense/immunity protein; protease; hydrolase
JAK3	Transferase; kinase
IL10	Signaling molecule
CDA	Hydrolase
CASP1	Protease; enzyme modulator; hydrolase
INS	Null
CASP3	Protease; enzyme modulator; hydrolase
ALB	Transfer/carrier protein
TTR	Transfer/carrier protein; transporter
CASP8	Protease; enzyme modulator; hydrolase
TYMS	Transferase
MAPK1	Transferase; kinase
OAT	Transferase
TNFRSF1A	Receptor
MASP2	Defense/immunity protein; protease; hydrolase
SERPINE1	Enzyme modulator
TNF	Signaling molecule
HPRT1	Transferase; isomerase
PKLR	Pyruvate kinase, liver and RBC
IL1R1	Receptor
IL4	Signaling molecule
PLK1	Null
GSTT1	Oxidoreductase; signaling molecule; cytoskeletal protein; transferase; isomerase; nucleic acid binding
CFTR	Transporter
CTSG	Protease; hydrolase
OTC	Transferase; ligase
LPA	Protease; hydrolase
PLG	Protease; hydrolase
RAC2	Enzyme modulator
RHOA	Enzyme modulator
PNP	Transferase
GSS	Ligase
CHEK1	Transferase; kinase
ITPA	Phosphatase; hydrolase
PROC	Defense/immunity protein; calcium-binding protein
HRAS	Enzyme modulator
BRAF	Transferase; kinase
NQO2	Null
ANXA5	Null
ESRRG	Transcription factor; receptor; nucleic acid binding
DHFR	Oxidoreductase
AKT1	Transfer/carrier protein; transferase; calcium-binding protein; kinase
SRC	Transferase; kinase
ABL1	Transferase; kinase
MMP8	Null
PROCR	Enzyme modulator; receptor
NOS2	Null
CD2	Cell adhesion molecule; defense/immunity protein; signaling molecule; transferase; kinase; receptor
ASS1	Ligase
NR1I2	Transcription factor; receptor; nucleic acid binding
G6PD	Oxidoreductase
MTHFD1	Ligase
CD1A	Defense/immunity protein; receptor
ADH1B	Oxidoreductase
PIK3R1	Enzyme modulator
APRT	Null
CBS	Isomerase; lyase; hydrolase
CD81	Cell adhesion molecule; signaling molecule; receptor
C1R	Protease; enzyme modulator; hydrolase; signaling molecule; calcium-binding protein; receptor
F13A1	Transferase
GSK3B	Transferase; kinase
TREM1	Null
SULT1E1	Transferase
ADH1C	Oxidoreductase
THRB	Transcription factor; receptor; nucleic acid binding
BLVRB	Oxidoreductase
AKR1C1	Oxidoreductase
DHODH	Oxidoreductase
SELE	Null
MTAP	Transferase
HEXA	Hydrolase
ACE	Null

Target name

Protein class

GSTP1

Null

ELANE

Protease; hydrolase

EGFR

Null

PARP1

Ligase; nucleic acid binding

SYK

Transferase; kinase

NR1I3

Transcription factor; receptor; nucleic acid binding

ITGAL

Null

ESR1

Transcription factor; receptor; nucleic acid binding

JAK2

Transferase; kinase

ALPP

Hydrolase; phosphatase

MIF

Null

VDR

Transcription factor; receptor; nucleic acid binding

RXRA

Transcription factor; receptor; nucleic acid binding

SOD1

Oxidoreductase

GSTM1

Glutathione S-transferase mu 1

GBA

Null

FGFR1

Null

C1S

Defense/immunity protein; protease; hydrolase

JAK3

Transferase; kinase

IL10

Signaling molecule

CDA

Hydrolase

CASP1

Protease; enzyme modulator; hydrolase

INS

Null

CASP3

Protease; enzyme modulator; hydrolase

ALB

Transfer/carrier protein

TTR

Transfer/carrier protein; transporter

CASP8

Protease; enzyme modulator; hydrolase

TYMS

Transferase

MAPK1

Transferase; kinase

OAT

Transferase

TNFRSF1A

Receptor

MASP2

Defense/immunity protein; protease; hydrolase

SERPINE1

Enzyme modulator

TNF

Signaling molecule

HPRT1

Transferase; isomerase

PKLR

Pyruvate kinase, liver and RBC

IL1R1

Receptor

IL4

Signaling molecule

PLK1

Null

GSTT1

Oxidoreductase; signaling molecule; cytoskeletal protein; transferase; isomerase; nucleic acid binding

CFTR

Transporter

CTSG

Protease; hydrolase

OTC

Transferase; ligase

LPA

Protease; hydrolase

PLG

Protease; hydrolase

RAC2

Enzyme modulator

RHOA

Enzyme modulator

PNP

Transferase

GSS

Ligase

CHEK1

Transferase; kinase

ITPA

Phosphatase; hydrolase

PROC

Defense/immunity protein; calcium-binding protein

HRAS

Enzyme modulator

BRAF

Transferase; kinase

NQO2

Null

ANXA5

Null

ESRRG

Transcription factor; receptor; nucleic acid binding

DHFR

Oxidoreductase

AKT1

Transfer/carrier protein; transferase; calcium-binding protein; kinase

SRC

Transferase; kinase

ABL1

Transferase; kinase

MMP8

Null

PROCR

Enzyme modulator; receptor

NOS2

Null

CD2

Cell adhesion molecule; defense/immunity protein; signaling molecule; transferase; kinase; receptor

ASS1

Ligase

NR1I2

Transcription factor; receptor; nucleic acid binding

G6PD

Oxidoreductase

MTHFD1

Ligase

CD1A

Defense/immunity protein; receptor

ADH1B

Oxidoreductase

PIK3R1

Enzyme modulator

APRT

Null

CBS

Isomerase; lyase; hydrolase

CD81

Cell adhesion molecule; signaling molecule; receptor

C1R

Protease; enzyme modulator; hydrolase; signaling molecule; calcium-binding protein; receptor

F13A1

Transferase

GSK3B

Transferase; kinase

TREM1

Null

SULT1E1

Transferase

ADH1C

Oxidoreductase

THRB

Transcription factor; receptor; nucleic acid binding

BLVRB

Oxidoreductase

AKR1C1

Oxidoreductase

DHODH

Oxidoreductase

SELE

Null

MTAP

Transferase

HEXA

Hydrolase

ACE

Null

基于网络药理学的驴胶补血颗粒升高白细胞作用机制研究

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颜磊 ¹^,² , 何小燕 ¹^,² , 高耀 ¹^,² , 向欢 ³ , 徐向平 ⁴ , 黄胜 ⁴ , 颜冬兰 ⁴ , 秦雪梅 ¹^,² , 田俊生 ¹^,²^,⁴^,^*

药学学报 | 研究论文 2018,53(10): 1660-1669

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药学学报 | 研究论文 2018, 53(10): 1660-1669

基于网络药理学的驴胶补血颗粒升高白细胞作用机制研究

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颜磊¹^,², 何小燕¹^,², 高耀¹^,², 向欢³, 徐向平⁴, 黄胜⁴, 颜冬兰⁴, 秦雪梅¹^,², 田俊生¹^,²^,⁴^,^*

作者信息

1.山西大学中医药现代研究中心, 山西太原 030006

2.山西大学地产中药功效物质研究与利用山西省重点实验室, 山西太原 030006

3.山西大学体育学院, 山西太原 030006

4.九芝堂股份有限公司, 湖南长沙 410205

通讯作者:

* 田俊生, Tel:86-351-7019297, E-mail:jstian@sxu.edu.cn

An exploration into mechanism of leukocyte elevation activity of Lvjiao Buxue granules based on network pharmacology

Lei YAN¹^,², Xiao-yan HE¹^,², Yao GAO¹^,², Huan XIANG³, Xiang-ping XU⁴, Sheng HUANG⁴, Dong-lan YAN⁴, Xue-mei QIN¹^,², Jun-sheng TIAN¹^,²^,⁴^,^*

Affiliations

1. Modern Research Center for Traditional Chinese Medicine, Shanxi University, Taiyuan 030006, China

2. Shanxi Key Laboratory of Active Constituents Research and Utilization of TCM, Shanxi University, Taiyuan 030006, China

3. School of Physical Education, Shanxi University, Taiyuan 030006, China

4. Jiuzhitang Co. Ltd. Hunan, Changsha 410205, China

出版时间: 2018-10-12 doi: 10.16438/j.0513-4870.2018-0346

文章导航

摘要

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构建驴胶补血颗粒活性成分-作用靶点网络及蛋白相互作用网络，对靶点涉及的功能和通路进行分析，从整体和系统角度探讨驴胶补血颗粒升高白细胞的作用机制。通过TCMSP数据库和文献挖掘筛选驴胶补血颗粒活性成分，利用DRAR-CPI服务器、GeneCards和CoolGeN数据库预测和筛选驴胶补血颗粒活性成分升白的作用靶点。采用Cytoscape软件构建活性成分-作用靶点网络，使用String数据库和Cytoscape软件绘制蛋白相互作用网络，通过Systems Dock Web Site对成分与靶点进行分子对接验证。采用DAVID数据库对靶点分别进行GO和KEGG通路分析，通过DisGeNET数据库对靶点所属的类型进行归属。筛选得到驴胶补血颗粒49个活性成分，涉及89个作用靶点。网络分析结果表明，驴胶补血颗粒主要涉及嘌呤核糖核苷的合成、中性粒细胞凋亡调控及氧化应激等生物过程，通过调节metabolic、cancer、tuberculosis、PI3K-Akt signaling等多条通路发挥升高白细胞作用。本研究结果反映了驴胶补血颗粒多成分-多靶点-多途径的作用机制特点，为驴胶补血颗粒升高白细胞作用机制的深入研究奠定了基础。

关键词

驴胶补血颗粒 / 白细胞减少症 / 网络药理学 / 分子对接 / 蛋白相互作用

Abstract

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The mechanism of leukocyte elevation activity of Lvjiao Buxue granules was studied by establishing the active components-targets network and protein interactions network and analyzing the functions and pathways of targets. The main active ingredients of Lvjiao Buxue granules were obtained by TCMSP and literature excavation. Based on the DRAR-CPI, GeneCards and CoolGeN, the active components of Lvjiao Buxue granules were predicted and screened. Cytoscape software was used to construct the drug-active components-target network, and a protein database was constructed by using String database and Cytoscape software. The relation of the main active ingredients and targets were validated by Systems Dock Web Site. The GO and KEGG pathways involved in the targets were analyzed by DAVID databases. Using DisGeNET database to attribute the type of targets. The results showed that 49 active components and 89 targets of Lvjiao Buxue granules were involved. The network results showed that the composition of purine ribonucleosides, the regulation of cell death, especially the biological processes such as neutrophil and oxidative stress were mainly involved in the regulation of metabolic, cancer, tuberculosis, PI3K-Akt signaling and many other pathways to play its elevating leukocytes effect. This study reflects the characteristics of multi-components-multi-targets and multi-pathways of Lvjiao Buxue granules, which laid the foundation for further research into the mechanism of leukocyte elevation activity of Lvjiao Buxue granules.

Key words

Lvjiao Buxue granule / leucopenia / network pharmacology / molecular docking / protein interaction

引用本文

颜磊, 何小燕, 高耀, 向欢, 徐向平, 黄胜, 颜冬兰, 秦雪梅, 田俊生. 基于网络药理学的驴胶补血颗粒升高白细胞作用机制研究. 药学学报, 2018 , 53 (10) : 1660 -1669 . DOI: 10.16438/j.0513-4870.2018-0346

Lei YAN, Xiao-yan HE, Yao GAO, Huan XIANG, Xiang-ping XU, Sheng HUANG, Dong-lan YAN, Xue-mei QIN, Jun-sheng TIAN. An exploration into mechanism of leukocyte elevation activity of Lvjiao Buxue granules based on network pharmacology[J]. Acta Pharmaceutica Sinica, 2018 , 53 (10) : 1660 -1669 . DOI: 10.16438/j.0513-4870.2018-0346

正文

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驴胶补血颗粒是由湖南名老中医“五老”中的欧阳锜教授, 根据中医气血理论与“善补阴者, 必于阳中求阴”的独特经验精心研究组方, 由阿胶、黄芪、党参、当归、白术、熟地黄6味中药组成, 具有滋阴补血、健脾益气、调经活血之功效, 临床常用于久病体虚所引发的疾病^[1-4]。而白细胞减少症属中医“血虚”、“虚劳”等范畴, 临床上因禀赋不足、后天失调、体质虚弱所致; 或诸病失治、病后失养, 或积劳成疾、形神过耗、渐至元气亏损、精虚血少、脏腑机能衰退、气血生化不足所致^[5-8]。基于中医辨证论治的特点, 驴胶补血颗粒具滋阴补血、健脾益气等功效, 主治气血双亏引起的一系列病症, 因此认为其具有较好的升高白细胞的能力。然而, 由于中药复方化学成分的复杂性及多靶点的调节作用, 使得驴胶补血颗粒升高白细胞的作用机制难以明确, 因此借助网络药理学工具挖掘驴胶补血颗粒主要活性成分以及作用靶点, 进一步寻找信号通路与疾病的相关性, 从系统生物学角度整体阐释驴胶补血颗粒升高白细胞的作用机制具有重要意义。

网络药理学(network pharmacology)认为药物和疾病的作用是一个复杂体系, 其涉及多成分、多靶点、多途径的分子功能网络相互作用的过程, 通过单一药物、单一靶点来治疗疾病的方法存在很大弊端, 应针对疾病的复杂体系采用多成分药物协同治疗才能达到更佳的治疗效果, 这与中医药基础理论中的动态辩证观和整体观不谋而合^[9-11]。因此网络药理学已发展成为研究中药药效物质基础, 阐明中药作用机制的新思路和新方法。Zhao等^[12]采用ADME/T计算方法筛选百合地黄汤的活性成分, 依据TCMSP、Pharm Mapper和Medical Subject Headings等数据库对疾病分类预测和筛选百合地黄汤活性成分的作用靶点。筛选出11个活性成分, 共涉及神经和免疫等21个靶点, 主要参与GABA信号转导、cAMP信号通路以及单胺转运等相关生物过程。Zhang等^[13]采用ADME/T计算方法筛选交泰丸活性成分, TCMSP、DRAR-CPI、文本挖掘工具(CooLGeN)预测和筛选交泰丸的活性成分及其抗抑郁作用靶点, 网络分析结果表明交泰丸中筛选得到28个活性成分, 涉及靶点38个, 主要通过参与神经营养因子信号通路、改善神经元细胞的生长发育等发挥抗抑郁作用。

因此, 本研究采用网络药理学方法预测驴胶补血颗粒升高白细胞作用主要活性成分的靶点, 探讨其多成分、多靶点、多通路的作用机制, 为驴胶补血颗粒作用机制的深入研究奠定基础。

材料与方法

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主要化学成分收集

利用中药系统药理学技术平台TCMSP (http://lsp.nwsuaf.edu.cn/index.php), 并结合文献^[14-17]收集驴胶补血颗粒中6味药的主要化学成分, 并利用PubChem (https://pubchem.ncbi.nlm.nih.gov/)和Chemical Book (http://www.chemicalbook.com/)等平台对其分子结构进行确证。

活性成分的筛选

口服生物利用度(OB)和类药性(DL)是中药成分ADME的关键参数。因此利用TCMSP数据平台^{[18, 19]}, 计算ADME/T值, 对OB、DL进行评估, 选取数据库中同时满足OB≥30%和DL≥0.18的化学成分以及文献报道的有活性的化合物作为候选活性成分。

预测潜在靶点

DRAR-CPI服务器(http://cpi.bio-x.cn/drar)采用双向Z-变换函数转换成Z分数从而提高预测准确性^[20], 服务器建议选取药物分子与蛋白质相互作用(chemical-protein)的Z-score < -0.5纳入为潜在靶点。因此, 登陆服务器上传筛选得到的驴胶补血颗粒候选活性分子的化学结构。下载计算结果, 为进一步缩小范围和提高预测准确度, 将蛋白靶点纳入标准设为Z-score < -1。筛选得到的蛋白靶点的PDB ID导入UniProt (http://www.uniprot.org/)数据库, 经过检索和转化操作得到驴胶补血颗粒活性成分的基因靶点。

在线文本挖掘服务器CooLGeN (http://ci.smu.edu.cn/CooLGeN/)可以通过输入关键词查找分析和关键词相关的人类基因。GeneCards数据库(http://www.genecards.org/)可以提供全面的人类基因数据。通过在两个数据库中输入leukopenia、leucopenia、leukocytopenia、neutropenia关键词搜索已报道的和白细胞减少症相关的基因, 去除重复和假阳性基因, 并逐一搜索文献验证。最后分别和驴胶补血颗粒活性成分潜在的基因靶点匹配, 得到驴胶补血颗粒活性成分的相关潜在靶点。

活性成分-作用靶点网络构建

将上述预测结果输入Excel表格并导入Cytoscape (v3.5.1)软件, 采用Cytoscape (v3.5.1)软件的Merge功能将活性成分与潜在靶点构建活性成分-靶点网络。网络中, 节点(node)分别代表驴胶补血颗粒单味药、活性成分以及作用靶点。若某活性成分属于某单味药时, 则将单味药与活性成分以边(edge)相连; 若某一靶点为某活性成分的潜在作用靶点时, 则以边相连, 以此来体现驴胶补血颗粒多成分、多靶点的作用特点。

蛋白相互作用网络构建与分析

String数据库(https://string-db.org/)收集了大量的蛋白相互作用关系^[21], 通过将驴胶补血颗粒的蛋白靶点导入String数据库, 限定物种为人, 获取蛋白相互作用关系。将导出文件中的node1、node2和combined score信息导入Cytoscape软件绘制相互作用网络, 对网络进行分析, 并将节点大小和颜色设置用于反映degree的大小, 边的粗细设置用于反映combine score的大小, 获得最终的蛋白相互作用网络。

分子对接

采用Systems Dock Web Site (http://systemsdock.unit.oist.jp, Version 2.0)对蛋白相互作用网络中degree值靠前的5个靶点与驴胶补血颗粒活性成分-作用靶点网络中degree值靠前的活性成分进行分子对接验证。并采用临床应用广泛的升高白细胞化学药物维生素B₄作为阳性药物进行对照分析。

生物功能与通路分析

生物学信息注释数据库(DAVID, https://david.ncifcrf.gov/, Version 6.8)为大规模的基因或蛋白提供系统综合的生物功能注释信息, 能够找出最显著富集的生物学注释。将驴胶补血颗粒的作用靶点导入DAVID数据库, select identifier设置为official gene symbol, list type设置为gene list, 限定物种为人, 对驴胶补血颗粒作用靶点进行GO分析和KEGG通路分析, 保存结果。设定阈值P < 0.05, 并按照涉及的靶点数目多少进行排序, 筛选排名靠前的生物过程或通路, 用GraphPad Prism 5.0软件绘图。

作用靶点类型归属

DisGeNET数据库(http://www.disgenet.org/web/DisGeNET/menu, Version 5.0)是包含与人类疾病相关的基因和变体的平台之一。在基因和疾病关系中, 该数据库一方面可以通过输入基因获取该基因相关的疾病信息, 另一方面还可以通过输入疾病获取与该疾病相关的基因信息。在DisGeNET数据库中选用基因进行检索, 将上述驴胶补血颗粒的主要作用靶点依次导入数据库中, 获取靶点类型信息(protein class)。

结果

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1 驴胶补血颗粒中活性成分的筛选

根据OB、DL值筛选到符合此条件的32种化学成分, 结合参考文献再加入17种, 共49种。结果见表 1。

2 靶点预测

驴胶补血颗粒49个活性成分在DRAR-CPI服务器中Z-score < -1的靶点去重复后共有361个。通过向Uniprot数据库中输入蛋白靶点后共得到1 033个基因靶点。通过与GeneCards和CoolGeN数据库中与白细胞减少症相关的基因进行比对, 筛选出89个可能与驴胶补血颗粒治升高白细胞相关的作用靶点, 结果如表 2所示。

3 活性成分-作用靶点网络构建

将驴胶补血颗粒活性成分-作用靶点的信息导入Cytoscape (v3.5.1)构建活性成分-作用靶点网络, 见图 1。不同颜色和形状的节点分别代表药材、潜在活性成分和作用靶点, 绿色菱形节点代表单味药材, 蓝色三角形节点代表主要活性成分, 粉红色矩形节点代表作用靶点, 边代表活性成分和作用靶点间的相互关联, 图中共涉及144个节点, 524个边, 充分体现了驴胶补血颗粒多成分、多靶点的作用特点。对活性成分-作用靶点做网络分析具有较大degree值的活性成分与靶点见表 3。

4 蛋白相互作用网络构建与分析

将上述作用靶蛋白导入String数据库, 获取蛋白相互作用关系, 并采用Cytoscape软件绘制相互作用网络, 详见图 2。图中节点表示蛋白, 边表示蛋白之间的关联, 共涉及85个节点, 556个边。节点的大小和颜色表示degree值的大小(括号中的数字表示degree值), 节点越大, 颜色由浅变深对应的degree值越大。边的粗细表示combine score, 边越粗combine score值越大。其中排名前10名的蛋白包括ALB (59)、TNF (42)、INS (41)、MAPK1 (38)、SRC (37)、AKT1 (36)、IL4 (35)、IL10 (33)、EGFR (31)和RHOA (29)。

5 分子对接

上述相互作用网络中degree表示某个蛋白具有相互作用的蛋白的数目。一般而言, 在一个网络中, 只有少数的节点具有很高的degree, 这些节点为“中枢节点”, 在整个网络中占据重要的地位。将上述排名前5的靶点与表 3中排名靠前的活性成分及阳性对照药维生素B₄进行分子对接验证, 对接结果见表 4和表 5。分子对接结果表明, 主要活性成分与重要靶点的结合活性较好, 且与阳性对照药docking score值相接近。

6 生物功能与通路分析

将作用靶点导入DAVID数据库中, 进行GO富集分析。图 3显示GO富集分析中3个分支生物过程(biological process, BP)、细胞组分(cellular component, CC)和分子功能(molecular function, MF)的前15个。其中BP分析靠前的有嘌呤核糖核苷的合成(purine ribonucleoside salvage)、嗜中性粒细胞介导的细胞毒性(neutrophil mediated cytotoxicity)、嗜中性粒细胞介导的共生细胞凋亡(neutrophil mediated killing of symbiont cell)、共生细胞宿主的破坏(disruption by host of symbiont cells)等, 主要与嘌呤核糖核苷的合成、中性粒细胞死亡调控和氧化应激等有关。CC分析靠前的有血小板α颗粒内容物(platelet alpha granule lumen)、细胞膜胞质侧的外在成分(extrinsic component of cytoplasmic side of plasma membrane)、膜小凹(caveola)等, 主要与血小板糖膜蛋白、囊腔等膜结构有关。MF分析靠前的有一氧化氮合酶调节剂活性(nitric-oxide synthase regulator activity)、甲状腺激素受体活性(thyroid hormone receptor activity)、谷胱甘肽结合(glutathione binding)、寡肽结合(oligopeptide binding)等, 主要与转录因子、氧化还原酶、细胞凋亡相关酶的活性调节及激素受体、DNA结合调节等有关。

KEGG分析结果如图 4所示, 通路中涉及的与驴胶补血颗粒升高白细胞作用相关的靶点数目分别为代谢通路(metabolic pathways, 23)、癌症通路(pathways in cancer, 15)、PI3K-Akt信号通路(PI3K-Akt signaling pathway, 13)、癌症蛋白多糖(proteoglycans in cancer, 12)、Rap1信号通路(Rap1 signaling pathway, 12)、趋化因子信号通路(chemokine signaling pathway, 11)、MAPK信号通路(MAPK signaling pathway, 11)等。

7 作用靶点类型归属

将驴胶补血颗粒的89个作用靶点依次导入DisGeNET数据库, 获取靶点对应的类型, 见表 6。结果表明驴胶补血颗粒升高白细胞过程中有酶调节剂、信号分子、转录因子、受体、蛋白(防御/免疫蛋白、转运蛋白、载体蛋白等)、酶(氧化还原酶、丙酮酸激酶、蛋白酶、水解酶、异构酶等)等物质的参与。

讨论

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本研究借助网络药理学方法, 探讨驴胶补血颗粒升高白细胞作用的物质基础及其分子机制, 发现其通过调节metabolic、cancer、tuberculosis、PI3K-Akt signaling等多条通路发挥升高白细胞作用。此外, 结果发现阿胶中多种氨基酸成分具有较大的degree值, 因此驴胶补血颗粒中升高白细胞作用的主要物质基础可能仍然是阿胶。

文献报道, 阿胶中甘氨酸、精氨酸、谷氨酸等氨基酸具有提高血清补体活性、促进T淋巴细胞增殖、调节免疫等功能^[22-24]。阿魏酸(ferulic acid)可以调节Bcl-2、Bax的表达等, 促进辐射后小鼠外周血白细胞的恢复, 促进造血祖细胞集落的生长^[25]。黄芪中黄酮类成分可升高血清中细胞因子IL-4水平^[26], 皂苷类成分可促进SOD的表达^[27]。上述分子对接结果表明, 丁子香萜(mairin)与2个重要靶点具有强烈结合活性, 提示丁子香萜可能具有较强升高白细胞作用。此外, 课题组前期通过代谢组学方法研究驴胶补血颗粒改善环磷酰胺所致的小鼠白细胞减少症^[28], 与本次网络药理学预测相互佐证, 可证明结果的准确性。

在活性成分-作用靶点与蛋白相互作用两个网络的构建过程中, 发现其共有的具有较大degree值的靶点为EGFR、ALB和IL4, 提示这3个靶点在成分和靶点相互作用中起关键作用。研究表明, EGFR、ALB和IL4主要与造血细胞及白细胞增殖、氧化应激、调节免疫等功能相关^[29-31], 因此推测驴胶补血颗粒可能会通过作用于这3个靶点来达到升高白细胞的作用, 该结论需进一步的生物学实验验证。

GO富集分析与靶点归属分析结果表明, 靶基因涉及嘌呤核糖核苷的合成、细胞死亡调控和氧化应激等生物过程; 涉及血小板糖膜蛋白、囊腔等细胞膜组分; 涉及转录因子、氧化还原酶、细胞凋亡相关酶的活性调节以及激素受体、DNA结合调节等分子功能。说明驴胶补血颗粒通过调控白细胞的生成、生长、转移、凋亡; 调控白细胞中相应基因表达与蛋白质合成; 调节细胞酶活性等, 发挥升高白细胞的作用。

KEGG分析结果显示, 驴胶补血颗粒升高白细胞作用的活性成分相关靶点涉及参与代谢通路、癌症相关通路、癌症蛋白聚糖、调节肌动蛋白细胞骨架、PI3K-Akt、Rap1、趋化因子、MAPK等多条信号通路。本实验室前期基于代谢组学的方法通过对小鼠白细胞减少症的研究, 发现白细胞减少症可能涉及能量代谢、氨基酸代谢、氧化应激等代谢途径^[32]。PI3k-Akt信号通路在细胞增殖、细胞凋亡、DNA修复和蛋白质合成的细胞反应中起关键作用^[33]。趋化因子是指能够吸引白细胞转移到感染部位的一些低分子质量的蛋白质, 在炎症反应中具有重要作用^[34]。癌症相关通路、PI3K-Akt、趋化因子信号通路与白细胞减少症有密切关系, 其中PI3K-Akt可能是重组灵芝免疫蛋白发挥升白作用的通路。MAPK信号通路参与调节细胞生长、分化以及炎症反应等多种重要的细胞生理/病理过程^[35]。表明驴胶补血颗粒可从调节代谢, 促进生长因子, 调控白细胞生长、分化、转移以及参与炎症反应等多个方面发挥升高白细胞的作用。

网络药理学结果显示驴胶补血颗粒中的49个活性成分作用于89个靶点, 涉及多种过程、分子和通路, 体现了驴胶补血颗粒多成分-多靶点-多途径的作用特点。组方中阿胶氨基酸成分对作用靶点的贡献最大, 体现了“主病之谓君”的配伍原则。此外, 文献报道中黄芪多糖和当归多糖等对白细胞减少症也有一定的作用^{[36, 37]}, 但由于多糖类物质结构的特殊性使得其不能通过网络药理学来体现其作用。因此, 今后应结合分子生物学、代谢组学和蛋白质组学等多种技术, 全面系统研究驴胶补血颗粒升高白细胞作用机制, 阐明中药复方升高白细胞作用的整体观念及遣方用药的配伍精髓。

基金

收起

中国博士后科学基金面上资助项目(2016M602414)
山西省科技重点研发计划(201603D3113013)
山西省科技重点研发计划(201603D321077)
山西省科技重点研发计划(201701D22111344)
地产中药功效物质研究与利用山西省重点实验室项目(201605D111004)
山西省科技创新重点团队项目(201605D131045-18)

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2018年第53卷第10期

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文章信息

doi: 10.16438/j.0513-4870.2018-0346

接收时间：2018-04-16
首发时间：2026-01-15
出版时间：2018-10-12

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文章信息

作者

出版历史

收稿日期：2018-04-16
修回日期：2018-06-01

基金

中国博士后科学基金面上资助项目(2016M602414)

山西省科技重点研发计划(201603D3113013)

山西省科技重点研发计划(201603D321077)

山西省科技重点研发计划(201701D22111344)

地产中药功效物质研究与利用山西省重点实验室项目(201605D111004)

山西省科技创新重点团队项目(201605D131045-18)

作者信息

1.山西大学中医药现代研究中心, 山西太原 030006

2.山西大学地产中药功效物质研究与利用山西省重点实验室, 山西太原 030006

3.山西大学体育学院, 山西太原 030006

4.九芝堂股份有限公司, 湖南长沙 410205

通讯作者:

* 田俊生, Tel:86-351-7019297, E-mail:jstian@sxu.edu.cn

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2种不同金属材料的力学参数

科 Family	属数 Number of genus	种数 Number of species	占总种数比例 Percentage of total species (%)	属 Genus	种数 Number of species	占总种数比例 Percentage of total species (%)
鹅膏菌科Amanitaceae	2	11	5.26	鹅膏菌属 Amanita	10	4.78
小菇科 Mycenaceae	2	12	5.74	丝盖伞属 Inocybe	5	2.39
多孔菌科 Polyporaceae	8	14	6.70	蜡蘑属 Laccaria	5	2.39
红菇科 Russulaceae	3	23	11.00	小皮伞属 Marasmius	6	2.87
				小菇属 Mycena	11	5.26
				光柄菇属 Pluteus	5	2.39
				红菇属 Russula	17	8.13
				栓菌属 Trametes	5	2.39

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No.	Name	Chemical formula	OB/%	DL
1	Mairin	C₃₀H₄₈O₃	55.38	0.78
2	Jaranol	C₁₇H₁₄O₆	50.83	0.29
3	Isorhamnetin	C₁₆H₁₂O₇	49.60	0.31
4	Bifendate	C₂₀H₁₈O₁₀	31.10	0.67
5	Formononetin	C₁₆H₁₂O₄	69.67	0.21
6	Isoflavanone	C₁₅H₁₇O₆	109.99	0.30
7	Calycosin	C₁₆H₁₂O₅	47.75	0.24
8	Kaempferol	C₁₅H₁₀O₆	41.88	0.24
9	Folic acid	C₁₉H₁₉N₇O₆	68.96	0.71
10	Quercetin	C₁₅H₁₀O₇	46.43	0.28
11	Perlolyrine	C₁₆H₁₂N₂O₂	65.95	0.27
12	ZINC03978781	C₂₉H₄₈O	43.83	0.76
13	Stigmasterol	C₂₉H₄₈O	43.83	0.76
14	Spinasterol	C₂₉H₄₈O	42.98	0.76
15	Frutinone A	C₁₆H₈O₄	65.90	0.34
16	Luteolin	C₁₅H₁₀O₆	36.16	0.25
17	Taraxerol	C₃₀H₅₀O	38.40	0.77
18	Stigmast-7-enol	C₂₉H₅₀O	37.42	0.75
19	Glycitein	C₁₆H₁₂O₅	50.48	0.24
20	Spinoside A	C₃₉H₅₆O₁₂	41.75	0.40
21	11-Hydroxyrankinidine	C₂₀H₂₄N₂O₄	40.00	0.66
22	α-Amyrin	C₃₀H₅₀O	39.51	0.76
23	Beta-sitosterol	C₂₇H₄₂O₃	40.39	0.85
24	Glycine	C₂H₅NO₂	48.74	0.00
25	Arginine	C₆H₁₄N₄O₂	47.64	0.03
26	Histidine	C₆H₉N₃O₂	53.18	0.03
27	Glutamate	C₅H₉NO₄	96.25	0.02
28	Alanine	C₃H₇NO₂	87.69	0.01
29	Proline	C₅H₉NO₂	77.57	0.01
30	Hydroxyproline	C₅H₉NO₃	99.25	0.02
31	Threonine	C₄H₉NO₃	73.52	0.01
32	Lysine	C₆H₁₄N₂O₂	29.33	0.02
33	Astragaloside Ⅳ	C₄₁H₆₈O₁₄	-	-
34	Atractylenolide Ⅰ	C₁₅H₁₈O₂	37.37	0.15
35	Atractylenolide Ⅱ	C₁₅H₂₀O₂	47.50	0.15
36	Atractylenolide Ⅲ	C₁₅H₂₀O₃	31.15	0.17
37	Cis-Ligustilide	C₁₂H₁₄O₂	51.30	0.07
38	Ferulic acid	C₁₀H₁₀O₄	39.56	0.06
39	Heriguard	C₁₆H₁₈O₉	11.93	0.33
40	Ononin	C₂₂H₂₂O₉	11.52	0.78
41	Tangshenoside Ⅱ	C₁₇H₂₄O₉	19.50	0.32
42	Catalpol	C₁₅H₂₂O₁₀	5.07	0.44
43	C1	C₁₇H₁₄O₃	42.56	0.20
44	C2	C₁₈H₁₄O₄	32.16	0.41
45	C3	C₁₇H₁₄O₆	-	-
46	C4	C₂₉H₄₆O	-	-
47	C5	C₁₇H₁₈O₅	-	-
48	C6	C₂₉H₄₈O	-	-
49	C7	C₁₈H₂₀O₅	74.69	0.30

No.

Name

Chemical formula

OB/%

Mairin

C₃₀H₄₈O₃

55.38

0.78

Jaranol

C₁₇H₁₄O₆

50.83

0.29

Isorhamnetin

C₁₆H₁₂O₇

49.60

0.31

Bifendate

C₂₀H₁₈O₁₀

31.10

0.67

Formononetin

C₁₆H₁₂O₄

69.67

0.21

Isoflavanone

C₁₅H₁₇O₆

109.99

0.30

Calycosin

C₁₆H₁₂O₅

47.75

0.24

Kaempferol

C₁₅H₁₀O₆

41.88

0.24

Folic acid

C₁₉H₁₉N₇O₆

68.96

0.71

Quercetin

C₁₅H₁₀O₇

46.43

0.28

Perlolyrine

C₁₆H₁₂N₂O₂

65.95

0.27

ZINC03978781

C₂₉H₄₈O

43.83

0.76

Stigmasterol

C₂₉H₄₈O

43.83

0.76

Spinasterol

C₂₉H₄₈O

42.98

0.76

Frutinone A

C₁₆H₈O₄

65.90

0.34

Luteolin

C₁₅H₁₀O₆

36.16

0.25

Taraxerol

C₃₀H₅₀O

38.40

0.77

Stigmast-7-enol

C₂₉H₅₀O

37.42

0.75

Glycitein

C₁₆H₁₂O₅

50.48

0.24

Spinoside A

C₃₉H₅₆O₁₂

41.75

0.40

11-Hydroxyrankinidine

C₂₀H₂₄N₂O₄

40.00

0.66

α-Amyrin

C₃₀H₅₀O

39.51

0.76

Beta-sitosterol

C₂₇H₄₂O₃

40.39

0.85

Glycine

C₂H₅NO₂

48.74

0.00

Arginine

C₆H₁₄N₄O₂

47.64

0.03

Histidine

C₆H₉N₃O₂

53.18

0.03

Glutamate

C₅H₉NO₄

96.25

0.02

Alanine

C₃H₇NO₂

87.69

0.01

Proline

C₅H₉NO₂

77.57

0.01

Hydroxyproline

C₅H₉NO₃

99.25

0.02

Threonine

C₄H₉NO₃

73.52

0.01

Lysine

C₆H₁₄N₂O₂

29.33

0.02

Astragaloside Ⅳ

C₄₁H₆₈O₁₄

Atractylenolide Ⅰ

C₁₅H₁₈O₂

37.37

0.15

Atractylenolide Ⅱ

C₁₅H₂₀O₂

47.50

0.15

Atractylenolide Ⅲ

C₁₅H₂₀O₃

31.15

0.17

Cis-Ligustilide

C₁₂H₁₄O₂

51.30

0.07

Ferulic acid

C₁₀H₁₀O₄

39.56

0.06

Heriguard

C₁₆H₁₈O₉

11.93

0.33

Ononin

C₂₂H₂₂O₉

11.52

0.78

Tangshenoside Ⅱ

C₁₇H₂₄O₉

19.50

0.32

Catalpol

C₁₅H₂₂O₁₀

5.07

0.44

C₁₇H₁₄O₃

42.56

0.20

C₁₈H₁₄O₄

32.16

0.41

C₁₇H₁₄O₆

C₂₉H₄₆O

C₁₇H₁₈O₅

C₂₉H₄₈O

C₁₈H₂₀O₅

74.69

0.30

No.	Target gene	PDB ID
1	GSTP1	11GS
2	ELANE	1H1B
3	EGFR	1C8P
4	PARP1	1WOK
5	SYK	1XBA
6	NR1I3	1XVP
7	ITGAL	1RD4
8	ESR1	1GWQ
9	JAK2	2B7A
10	ALPP	2GLQ
11	MIF	1GCZ
12	VDR	3CS4
13	RXRA	2ACL
14	SOD1	2C9V
15	GSTM1	1XWK
16	GBA	1OGS
17	FGFR1	2FGI
18	C1S	1ELV
19	JAK3	1YVJ
20	IL10	2ILK
21	CDA	1MQ0
22	CASP1	1ICE
23	INS	1EV3
24	CASP3	1GFW
25	ALB	1BKE
26	TTR	1ETA
27	CASP8	2C2Z
28	TYMS	1JUJ
29	MAPK1	1PME
30	OAT	1OAT
31	TNFRSF1A	1FT4
32	MASP2	1ZJK
33	SERPINE1	1A7C
34	TNF	2ZJC
35	HPRT1	1BZY
36	PKLR	2VGB
37	IL1R1	1G0Y
38	IL4	2CYK
39	PLK1	1Q4O
40	GSTT1	2C3Q
41	CFTR	1XMI
42	CTSG	1CGH
43	OTC	1OTH
44	LPA	1I71
45	PLG	2PK4
46	RAC2	1DS6
47	RHOA	1A2B
48	PNP	1RT9
49	GSS	2HGS
50	CHEK1	2BRO
51	ITPA	2J4E
52	PROC	1AUT
53	HRAS	5P21
54	BRAF	1UWJ
55	NQO2	1SG0
56	ANXA5	1HAK
57	ESRRG	1VJB
58	DHFR	1BOZ
59	AKT1	3CQW
60	SRC	1A07
61	ABL1	1OPL
62	MMP8	1JAP
63	PROCR	1LQV
64	NOS2	1NSI
65	CD2	1HNF
66	ASS1	2NZ2
67	NR1I2	1NRL
68	G6PD	2BH9
69	MTHFD1	1DIA
70	CD1A	1ONQ
71	APRT	1ORE
72	CBS	1JBQ
73	CD81	1G8Q
74	ADH1B	1HSZ
75	PIK3R1	1PIC
76	C1R	2QY0
77	F13A1	1FIE
78	GSK3B	1J1B
79	TREM1	1SMO
80	SULT1E1	1G3M
81	ADH1C	1HT0
82	THRB	1NAX
83	BLVRB	1HE5
84	AKR1C1	1MRQ
85	DHODH	1D3H
86	SELE	1G1T
87	MTAP	1SD2
88	HEXA	2GK1
89	ACE	1UZF

No.

Target gene

PDB ID

GSTP1

11GS

ELANE

1H1B

EGFR

1C8P

PARP1

1WOK

SYK

1XBA

NR1I3

1XVP

ITGAL

1RD4

ESR1

1GWQ

JAK2

2B7A

ALPP

2GLQ

MIF

1GCZ

VDR

3CS4

RXRA

2ACL

SOD1

2C9V

GSTM1

1XWK

GBA

1OGS

FGFR1

2FGI

C1S

1ELV

JAK3

1YVJ

IL10

2ILK

CDA

1MQ0

CASP1

1ICE

INS

1EV3

CASP3

1GFW

ALB

1BKE

TTR

1ETA

CASP8

2C2Z

TYMS

1JUJ

MAPK1

1PME

OAT

1OAT

TNFRSF1A

1FT4

MASP2

1ZJK

SERPINE1

1A7C

TNF

2ZJC

HPRT1

1BZY

PKLR

2VGB

IL1R1

1G0Y

IL4

2CYK

PLK1

1Q4O

GSTT1

2C3Q

CFTR

1XMI

CTSG

1CGH

OTC

1OTH

LPA

1I71

PLG

2PK4

RAC2

1DS6

RHOA

1A2B

PNP

1RT9

GSS

2HGS

CHEK1

2BRO

ITPA

2J4E

PROC

1AUT

HRAS

5P21

BRAF

1UWJ

NQO2

1SG0

ANXA5

1HAK

ESRRG

1VJB

DHFR

1BOZ

AKT1

3CQW

SRC

1A07

ABL1

1OPL

MMP8

1JAP

PROCR

1LQV

NOS2

1NSI

CD2

1HNF

ASS1

2NZ2

NR1I2

1NRL

G6PD

2BH9

MTHFD1

1DIA

CD1A

1ONQ

APRT

1ORE

CBS

1JBQ

CD81

1G8Q

ADH1B

1HSZ

PIK3R1

1PIC

C1R

2QY0

F13A1

1FIE

GSK3B

1J1B

TREM1

1SMO

SULT1E1

1G3M

ADH1C

1HT0

THRB

1NAX

BLVRB

1HE5

AKR1C1

1MRQ

DHODH

1D3H

SELE

1G1T

MTAP

1SD2

HEXA

2GK1

ACE

1UZF

Active ingredient	Degree	Target name	Degree
Glycine	36	EGFR	19
Alanine	35	JAK2	17
Glutamate	34	SYK	16
Threonine	33	GSTP1	15
Proline	31	IL4	15
Lysine	31	MIF	14
Histidine	29	SOD1	12
Hydroxyproline	27	GSTM1	12
Arginine	16	CASP3	12
Mairin	13	ALB	12
Bifendate	12	PLK1	12
Ferulic acid	11

Active ingredient

Degree

Target name

Degree

Glycine

EGFR

Alanine

JAK2

Glutamate

SYK

Threonine

GSTP1

Proline

IL4

Lysine

MIF

Histidine

SOD1

Hydroxyproline

GSTM1

Arginine

CASP3

Mairin

ALB

Bifendate

PLK1

Ferulic acid

Target name	PDB ID	Ingredient	Docking score
ALB	1BKE	Glycine	5.011
TNF	2ZJC	Glycine	5.350
INS	1EV3	Glycine	5.179
ALB	1BKE	Alanine	4.914
TNF	2ZJC	Alanine	5.767
INS	1EV3	Alanine	4.961
MAPK1	1PME	Alanine	5.202
SRC	1A07	Alanine	5.028
ALB	1BKE	Glutamate	4.318
TNF	2ZJC	Glutamate	4.998
INS	1EV3	Glutamate	4.090
MAPK1	1PME	Glutamate	4.670
SRC	1A07	Glutamate	4.193
ALB	1BKE	Threonine	4.096
TNF	2ZJC	Threonine	4.735
INS	1EV3	Threonine	3.613
MAPK1	1PME	Threonine	4.389
SRC	1A07	Threonine	3.711
ALB	1BKE	Lysine	4.802
TNF	2ZJC	Lysine	5.408
INS	1EV3	Lysine	4.181
MAPK1	1PME	Lysine	5.081
SRC	1A07	Lysine	4.712
ALB	1BKE	Hydroxyproline	4.977
TNF	2ZJC	Hydroxyproline	5.886
INS	1EV3	Hydroxyproline	4.438
ALB	1BKE	Arginine	5.158
TNF	2ZJC	Arginine	5.723
INS	1EV3	Arginine	4.726
MAPK1	1PME	Arginine	5.463
SRC	1A07	Arginine	4.954
ALB	1BKE	Mairin	7.986
TNF	2ZJC	Mairin	8.314
INS	1EV3	Mairin	5.000
ALB	1BKE	Bifendate	4.156
TNF	2ZJC	Bifendate	4.611
INS	1EV3	Bifendate	4.011
MAPK1	1PME	Bifendate	5.232
SRC	1A07	Bifendate	3.914
ALB	1BKE	Ferulic acid	3.479
TNF	2ZJC	Ferulic acid	4.207
MAPK1	1PME	Ferulic acid	3.911
SRC	1A07	Ferulic acid	3.067

Target name

PDB ID

Ingredient

Docking score

ALB

1BKE

Glycine

5.011

TNF

2ZJC

Glycine

5.350

INS

1EV3

Glycine

5.179

ALB

1BKE

Alanine

4.914

TNF

2ZJC

Alanine

5.767

INS

1EV3

Alanine

4.961

MAPK1

1PME

Alanine

5.202

SRC

1A07

Alanine

5.028

ALB

1BKE

Glutamate

4.318

TNF

2ZJC

Glutamate

4.998

INS

1EV3

Glutamate

4.090

MAPK1

1PME

Glutamate

4.670

SRC

1A07

Glutamate

4.193

ALB

1BKE

Threonine

4.096

TNF

2ZJC

Threonine

4.735

INS

1EV3

Threonine

3.613

MAPK1

1PME

Threonine

4.389

SRC

1A07

Threonine

3.711

ALB

1BKE

Lysine

4.802

TNF

2ZJC

Lysine

5.408

INS

1EV3

Lysine

4.181

MAPK1

1PME

Lysine

5.081

SRC

1A07

Lysine

4.712

ALB

1BKE

Hydroxyproline

4.977

TNF

2ZJC

Hydroxyproline

5.886

INS

1EV3

Hydroxyproline

4.438

ALB

1BKE

Arginine

5.158

TNF

2ZJC

Arginine

5.723

INS

1EV3

Arginine

4.726

MAPK1

1PME

Arginine

5.463

SRC

1A07

Arginine

4.954

ALB

1BKE

Mairin

7.986

TNF

2ZJC

Mairin

8.314

INS

1EV3

Mairin

5.000

ALB

1BKE

Bifendate

4.156

TNF

2ZJC

Bifendate

4.611

INS

1EV3

Bifendate

4.011

MAPK1

1PME

Bifendate

5.232

SRC

1A07

Bifendate

3.914

ALB

1BKE

Ferulic acid

3.479

TNF

2ZJC

Ferulic acid

4.207

MAPK1

1PME

Ferulic acid

3.911

SRC

1A07

Ferulic acid

3.067

Target name	PDB ID	Docking score
ALB	1BKE	5.820
TNF	2ZJC	5.199
INS	1EV3	5.566
MAPK1	1PME	5.851
SRC	1A07	5.716

Target name

PDB ID

Docking score

ALB

1BKE

5.820

TNF

2ZJC

5.199

INS

1EV3

5.566

MAPK1

1PME

5.851

SRC

1A07

5.716

Target name	Protein class
GSTP1	Null
ELANE	Protease; hydrolase
EGFR	Null
PARP1	Ligase; nucleic acid binding
SYK	Transferase; kinase
NR1I3	Transcription factor; receptor; nucleic acid binding
ITGAL	Null
ESR1	Transcription factor; receptor; nucleic acid binding
JAK2	Transferase; kinase
ALPP	Hydrolase; phosphatase
MIF	Null
VDR	Transcription factor; receptor; nucleic acid binding
RXRA	Transcription factor; receptor; nucleic acid binding
SOD1	Oxidoreductase
GSTM1	Glutathione S-transferase mu 1
GBA	Null
FGFR1	Null
C1S	Defense/immunity protein; protease; hydrolase
JAK3	Transferase; kinase
IL10	Signaling molecule
CDA	Hydrolase
CASP1	Protease; enzyme modulator; hydrolase
INS	Null
CASP3	Protease; enzyme modulator; hydrolase
ALB	Transfer/carrier protein
TTR	Transfer/carrier protein; transporter
CASP8	Protease; enzyme modulator; hydrolase
TYMS	Transferase
MAPK1	Transferase; kinase
OAT	Transferase
TNFRSF1A	Receptor
MASP2	Defense/immunity protein; protease; hydrolase
SERPINE1	Enzyme modulator
TNF	Signaling molecule
HPRT1	Transferase; isomerase
PKLR	Pyruvate kinase, liver and RBC
IL1R1	Receptor
IL4	Signaling molecule
PLK1	Null
GSTT1	Oxidoreductase; signaling molecule; cytoskeletal protein; transferase; isomerase; nucleic acid binding
CFTR	Transporter
CTSG	Protease; hydrolase
OTC	Transferase; ligase
LPA	Protease; hydrolase
PLG	Protease; hydrolase
RAC2	Enzyme modulator
RHOA	Enzyme modulator
PNP	Transferase
GSS	Ligase
CHEK1	Transferase; kinase
ITPA	Phosphatase; hydrolase
PROC	Defense/immunity protein; calcium-binding protein
HRAS	Enzyme modulator
BRAF	Transferase; kinase
NQO2	Null
ANXA5	Null
ESRRG	Transcription factor; receptor; nucleic acid binding
DHFR	Oxidoreductase
AKT1	Transfer/carrier protein; transferase; calcium-binding protein; kinase
SRC	Transferase; kinase
ABL1	Transferase; kinase
MMP8	Null
PROCR	Enzyme modulator; receptor
NOS2	Null
CD2	Cell adhesion molecule; defense/immunity protein; signaling molecule; transferase; kinase; receptor
ASS1	Ligase
NR1I2	Transcription factor; receptor; nucleic acid binding
G6PD	Oxidoreductase
MTHFD1	Ligase
CD1A	Defense/immunity protein; receptor
ADH1B	Oxidoreductase
PIK3R1	Enzyme modulator
APRT	Null
CBS	Isomerase; lyase; hydrolase
CD81	Cell adhesion molecule; signaling molecule; receptor
C1R	Protease; enzyme modulator; hydrolase; signaling molecule; calcium-binding protein; receptor
F13A1	Transferase
GSK3B	Transferase; kinase
TREM1	Null
SULT1E1	Transferase
ADH1C	Oxidoreductase
THRB	Transcription factor; receptor; nucleic acid binding
BLVRB	Oxidoreductase
AKR1C1	Oxidoreductase
DHODH	Oxidoreductase
SELE	Null
MTAP	Transferase
HEXA	Hydrolase
ACE	Null

Target name

Protein class

GSTP1

Null

ELANE

Protease; hydrolase

EGFR

Null

PARP1

Ligase; nucleic acid binding

SYK

Transferase; kinase

NR1I3

Transcription factor; receptor; nucleic acid binding

ITGAL

Null

ESR1

Transcription factor; receptor; nucleic acid binding

JAK2

Transferase; kinase

ALPP

Hydrolase; phosphatase

MIF

Null

VDR

Transcription factor; receptor; nucleic acid binding

RXRA

Transcription factor; receptor; nucleic acid binding

SOD1

Oxidoreductase

GSTM1

Glutathione S-transferase mu 1

GBA

Null

FGFR1

Null

C1S

Defense/immunity protein; protease; hydrolase

JAK3

Transferase; kinase

IL10

Signaling molecule

CDA

Hydrolase

CASP1

Protease; enzyme modulator; hydrolase

INS

Null

CASP3

Protease; enzyme modulator; hydrolase

ALB

Transfer/carrier protein

TTR

Transfer/carrier protein; transporter

CASP8

Protease; enzyme modulator; hydrolase

TYMS

Transferase

MAPK1

Transferase; kinase

OAT

Transferase

TNFRSF1A

Receptor

MASP2

Defense/immunity protein; protease; hydrolase

SERPINE1

Enzyme modulator

TNF

Signaling molecule

HPRT1

Transferase; isomerase

PKLR

Pyruvate kinase, liver and RBC

IL1R1

Receptor

IL4

Signaling molecule

PLK1

Null

GSTT1

Oxidoreductase; signaling molecule; cytoskeletal protein; transferase; isomerase; nucleic acid binding

CFTR

Transporter

CTSG

Protease; hydrolase

OTC

Transferase; ligase

LPA

Protease; hydrolase

PLG

Protease; hydrolase

RAC2

Enzyme modulator

RHOA

Enzyme modulator

PNP

Transferase

GSS

Ligase

CHEK1

Transferase; kinase

ITPA

Phosphatase; hydrolase

PROC

Defense/immunity protein; calcium-binding protein

HRAS

Enzyme modulator

BRAF

Transferase; kinase

NQO2

Null

ANXA5

Null

ESRRG

Transcription factor; receptor; nucleic acid binding

DHFR

Oxidoreductase

AKT1

Transfer/carrier protein; transferase; calcium-binding protein; kinase

SRC

Transferase; kinase

ABL1

Transferase; kinase

MMP8

Null

PROCR

Enzyme modulator; receptor

NOS2

Null

CD2

Cell adhesion molecule; defense/immunity protein; signaling molecule; transferase; kinase; receptor

ASS1

Ligase

NR1I2

Transcription factor; receptor; nucleic acid binding

G6PD

Oxidoreductase

MTHFD1

Ligase

CD1A

Defense/immunity protein; receptor

ADH1B

Oxidoreductase

PIK3R1

Enzyme modulator

APRT

Null

CBS

Isomerase; lyase; hydrolase

CD81

Cell adhesion molecule; signaling molecule; receptor

C1R

Protease; enzyme modulator; hydrolase; signaling molecule; calcium-binding protein; receptor

F13A1

Transferase

GSK3B

Transferase; kinase

TREM1

Null

SULT1E1

Transferase

ADH1C

Oxidoreductase

THRB

Transcription factor; receptor; nucleic acid binding

BLVRB

Oxidoreductase

AKR1C1

Oxidoreductase

DHODH

Oxidoreductase

SELE

Null

MTAP

Transferase

HEXA

Hydrolase

ACE

Null