Study on Anti⁃Lung Cancer Active Ingredients from Blood of Xianghai Wild Goose Based on Network Pharmacology and Molecular Docking Technology

doi:10.19894/j.issn.1000-0518.210566

Chinese Journal of Applied Chemistry ›› 2022, Vol. 39 ›› Issue (11): 1680-1692.DOI: 10.19894/j.issn.1000-0518.210566

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Study on Anti⁃Lung Cancer Active Ingredients from Blood of Xianghai Wild Goose Based on Network Pharmacology and Molecular Docking Technology

Xing-Yu WANG¹, Leng GAO¹(), Liang-Chen QI²(), Xiao-Chen GAO(), Lei DING², Yi-Tian QI², Ben-Hai CUI, Song-Yao YU¹, Hang LI¹

^1.School of Chemistry and Life Science，Changchun University of Technology，Changchun 130012，China
^2.China-Japan Friendship Hospital of Jilin University，Changchun 130033，China
^3.Jinlin Institute of Ginseng Science，Changchun University of Chinese Medicine，Changchun 130117，China
^4.Tongyu Xianghai Cuicheng Dayan Breeding Co. ，Ltd. ，Baicheng 137211，China

Received:2021-02-13 Accepted:2022-07-08 Published:2022-11-01 Online:2022-11-09
Contact: Leng GAO,Liang-Chen QI,Xiao-Chen GAO
About author:gao_xiaochen@hotmail
liangchen62@sina.com
3627670700@qq.com；
Supported by:
the Foundation:Science and Technology Development Project of Jilin Province(20190304086YY);the “13th Five?Year plan” Science and Technology Project of Education Department of Jilin Province(JJKH20200905KJ)

Abstract

Abstract:

Potential targets and signal pathways of Xianghai wild goose blood against lung cancer are studied， and the possible mechanism of action of Xianghai wild goose blood against lung cancer is explored by molecular docking technology. High performance liquid chromatography-mass spectrometry （HPLC-MS/MS） is used to analyze the components of active substances in Xianghai wild goose blood. The target is screened by network pharmacology， the signal pathway is analyzed， and the “component-target-pathway” network of blood active substances in Xianghai wild goose is constructed. CCK-8 cell viability assay is used to detect the effect of Xianghai wild goose blood extract on the viability of 4 kinds of human cancer cells. Molecular docking of the core target and the active components of Xianghai wild goose blood is analyzed； QPCR is used to detect the effect of blood extract from Xianghai wild goose on p-AKT1 mRNA expression in human lung cancer A549 cells. Pro， H-Asn-Asp-Asp-Met-OH， Thr-Thr-Asn-Tyr-Thr-Asp， and Ala-Trp-Met-Asp-Phe-Val are identified. 258 related targets and 46 core targets were obtained. GO enrichment analysis involves AKT1， IL1BS， SRC and other key targets. KEGG signaling pathway enrichment involves cancer signaling pathway， etc. The extracts of Xianghai wild goose blood could inhibit the cell viability of 4 kinds of human cancer cells， among which the inhibition effect on Human lung cancer A549 cell is the most obvious. Molecular docking results show that H-Asn-Asp-Asp-Met-OH has the highest binding energy with ATK1. qPCR results show that Xianghai wild goose blood extract could significantly reduce the mRNA level of p-AKT1 in human lung cancer A549 cells. The active substance of Xianghai wild goose blood induces apoptosis of human lung cancer A549 cells through multi-target and multi-pathway， which provides a new idea and direction for the research and development of anti-lung cancer active substance of Xianghai wild goose blood.

Key words: Xianghai wild goose blood, HPLC-MS/MS, Network pharmacology, Molecular docking

CLC Number:

O629.9

Xing-Yu WANG, Leng GAO, Liang-Chen QI, Xiao-Chen GAO, Lei DING, Yi-Tian QI, Ben-Hai CUI, Song-Yao YU, Hang LI. Study on Anti⁃Lung Cancer Active Ingredients from Blood of Xianghai Wild Goose Based on Network Pharmacology and Molecular Docking Technology[J]. Chinese Journal of Applied Chemistry, 2022, 39(11): 1680-1692.

Figures/Tables 15

References 19

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序列的名称 Sequence is referred to as	MS m/z	MS² m/z	序列 Sequence	保留时间 Retention time/min	相对分子质量 Relative molecular mass
P1	116.928［M-H］^-	131.13， 102.58	Pro	42.934	117.931 1
P2	639.3180［M+H］⁺	282.41， 265.23	H?Asn?Asp?Asp?Met?OH	40.407	638.317 7
P3	695.4780［Ｍ-H］^-	238.23， 246.41， 200.67	Thr?Thr?Asn?Tyr?Thr?Asp	48.393	696.488 0
P4	758.4618［M+H］⁺	293.32， 242.31， 222.34， 154.31	Ala?Trp?Met?Asp?Phe?Val	47.824	757.461 8

序列的名称 Sequence is referred to as	MS m/z	MS² m/z	序列 Sequence	保留时间 Retention time/min	相对分子质量 Relative molecular mass
P1	116.928［M-H］^-	131.13， 102.58	Pro	42.934	117.931 1
P2	639.3180［M+H］⁺	282.41， 265.23	H?Asn?Asp?Asp?Met?OH	40.407	638.317 7
P3	695.4780［Ｍ-H］^-	238.23， 246.41， 200.67	Thr?Thr?Asn?Tyr?Thr?Asp	48.393	696.488 0
P4	758.4618［M+H］⁺	293.32， 242.31， 222.34， 154.31	Ala?Trp?Met?Asp?Phe?Val	47.824	757.461 8

序号 No	靶基因 Target gene	Uniprot号 Uniprot ID	分值 Degree	中间性 Betweenness
1	AKT1	P31749	29	0.185 300 77
2	IL1B	P01584	25	0.093 528 61
3	SRC	P12931	24	0.054 877 542
4	STAT3	P40763	23	0.038 312 361
5	MMP9	P14780	23	0.097 766 285
6	CCND1	P24385	23	0.107 308 794
7	PTGS2	P35354	21	0.038 657 455
8	PPARG	P37231	18	0.049 061 253
9	PTPRC	P08575	17	0.016 145 049
10	MMP2	P08253	16	0.012 973 006
11	CXCR4	P61073	16	0.007 261 231
12	ACE	P12821	15	0.109 809 703
13	ITGB3	P05106	13	0.011 074 069
14	MMP3	P08254	13	0.016 397 264
15	STAT6	P42226	12	0.006 726 181
16	ITGAB	P08514	12	0.012 065 652
17	MMP1	P03956	12	0.003 050 891
18	PPARA	Q07869	12	0.049 940 26
19	LCK	P06239	11	0.008 413 839
20	HDAC1	Q13547	11	0.022 704 334
21	CDK4	P11802	11	0.028 340 693
22	GRB2	P62993	10	0.008 724 547
23	F2R	P25116	8	0.000 731
24	XIAP	P98170	8	0.000 432
25	DLG4	P78352	7	0.086 969 697
26	NCOR2	Q9Y618	7	0.006 496 976
27	MME	P08473	7	0.002 516 106
28	TYMS	P04818	6	0.091 121 702
29	KDM1A	O60341	6	0.000 381
30	MMP16	P51512	6	0.000 414
31	MMP8	P22894	6	0.000 577
32	HLA?DRB1	P01911	5	0.001 129 011
33	HMGCR	P04035	4	0.000 176
34	PLA2G2A	P14555	3	0.449 677
35	EDNRB	P24530	3	0.002 895 623
36	RRM1	P23921	3	0.000 758
37	CTRB1	P17538	2	0.000 055 2
38	SLC6A1	P30531	2	0.000 489
39	GABRG2	P18507	2	0.000 753 7
40	EPHX2	P34913	2	0.001 278 368
41	FOLR1	P15328	2	0.976 578
42	ECE1	P42892	2	0.478 59
43	SLC19A1	P41440	2	0.775 669
44	SLC5A2	P31639	2	0.674 793
45	PSMB10	P40306	1	0.673 984
46	NMBR	P28336	1	0.898 09

序号 No	靶基因 Target gene	Uniprot号 Uniprot ID	分值 Degree	中间性 Betweenness
1	AKT1	P31749	29	0.185 300 77
2	IL1B	P01584	25	0.093 528 61
3	SRC	P12931	24	0.054 877 542
4	STAT3	P40763	23	0.038 312 361
5	MMP9	P14780	23	0.097 766 285
6	CCND1	P24385	23	0.107 308 794
7	PTGS2	P35354	21	0.038 657 455
8	PPARG	P37231	18	0.049 061 253
9	PTPRC	P08575	17	0.016 145 049
10	MMP2	P08253	16	0.012 973 006
11	CXCR4	P61073	16	0.007 261 231
12	ACE	P12821	15	0.109 809 703
13	ITGB3	P05106	13	0.011 074 069
14	MMP3	P08254	13	0.016 397 264
15	STAT6	P42226	12	0.006 726 181
16	ITGAB	P08514	12	0.012 065 652
17	MMP1	P03956	12	0.003 050 891
18	PPARA	Q07869	12	0.049 940 26
19	LCK	P06239	11	0.008 413 839
20	HDAC1	Q13547	11	0.022 704 334
21	CDK4	P11802	11	0.028 340 693
22	GRB2	P62993	10	0.008 724 547
23	F2R	P25116	8	0.000 731
24	XIAP	P98170	8	0.000 432
25	DLG4	P78352	7	0.086 969 697
26	NCOR2	Q9Y618	7	0.006 496 976
27	MME	P08473	7	0.002 516 106
28	TYMS	P04818	6	0.091 121 702
29	KDM1A	O60341	6	0.000 381
30	MMP16	P51512	6	0.000 414
31	MMP8	P22894	6	0.000 577
32	HLA?DRB1	P01911	5	0.001 129 011
33	HMGCR	P04035	4	0.000 176
34	PLA2G2A	P14555	3	0.449 677
35	EDNRB	P24530	3	0.002 895 623
36	RRM1	P23921	3	0.000 758
37	CTRB1	P17538	2	0.000 055 2
38	SLC6A1	P30531	2	0.000 489
39	GABRG2	P18507	2	0.000 753 7
40	EPHX2	P34913	2	0.001 278 368
41	FOLR1	P15328	2	0.976 578
42	ECE1	P42892	2	0.478 59
43	SLC19A1	P41440	2	0.775 669
44	SLC5A2	P31639	2	0.674 793
45	PSMB10	P40306	1	0.673 984
46	NMBR	P28336	1	0.898 09

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Study on Anti⁃Lung Cancer Active Ingredients from Blood of Xianghai Wild Goose Based on Network Pharmacology and Molecular Docking Technology

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