基于网络药理学的中药组方“芩部丹”治疗肺结核作用机制研究

doi:10.19982/j.issn.1000-6621.20210572

中国防痨杂志 ›› 2022, Vol. 44 ›› Issue (3): 273-283.doi: 10.19982/j.issn.1000-6621.20210572

基于网络药理学的中药组方“芩部丹”治疗肺结核作用机制研究

庄丽¹, 马子风¹, 蒋雨薇¹, 黄星¹, 张惠勇², 鹿振辉¹, 吴显伟¹()

¹上海中医药大学附属龙华医院呼吸疾病研究所,上海 200032
²上海中医药大学附属龙华医院肺病科,上海 200032

收稿日期:2021-09-26 出版日期:2022-03-10 发布日期:2022-03-08
通信作者: 吴显伟 E-mail:xwwu2020@163.com
基金资助:
“十三五”国家科技重大专项(2018ZX10725-509);“十三五”国家科技重大专项(2018ZX10725-509-002-002);国家自然科学基金(82174286);上海市科委项目(20Y21900200);上海市科委项目(21Y21920400);上海市申康医院发展中心项目(SHDC2020CR2006A);上海中医药大学科研项目(2021LK044)

Mechanism of traditional Chinese medicine “Qinbudan” in the treatment of pulmonary tuberculosis based on network pharmacology

ZHUANG Li¹, MA Zi-feng¹, JIANG Yu-wei¹, HUANG Xing¹, ZHANG Hui-yong², LU Zhen-hui¹, WU Xian-wei¹()

¹Respiratory Research Institute of Longhua Hospital, Shanghai University of Traditional Chinese Medicine, Shanghai 200032, China
²Pulmonary Disease Section of Longhua Hospital, Shanghai University of Traditional Chinese Medicine, Shanghai 200032, China

Received:2021-09-26 Online:2022-03-10 Published:2022-03-08
Contact: WU Xian-wei E-mail:xwwu2020@163.com
Supported by:
The 13th Five-Year National Science and Technology Major Projects(2018ZX10725-509);The 13th Five-Year National Science and Technology Major Projects(2018ZX10725-509-002-002);National Natural Science Foundation of China(82174286);Shanghai Municipal Science and Technology Commission Project(20Y21900200);Shanghai Municipal Science and Technology Commission Project(21Y21920400);Shanghai Shenkang Hospital Development Center Project(SHDC2020CR2006A);Scientific Research Project of Shanghai University of Traditional Chinese Medicine(2021LK044)

摘要/Abstract

摘要：

目的: 运用网络药理学方法探索中药组方“芩部丹”治疗肺结核的作用机制。方法: 运用中药系统药理学数据库与分析平台(TCMSP)检索黄芩、百部及丹参的药物活性成分及潜在靶点。结合GeneCards、OMIM、TTD及DrugBank数据库搜索肺结核的相关基因靶点。基于Uniprot数据平台对靶点的基因名称进行整理与规范,在STRING 11.0数据平台上生成“芩部丹”治疗肺结核的靶点蛋白互作网络,利用DAVID 6.8平台对靶点进行功能富集与通路分析,利用Cytoscape 3.7.1软件对“芩部丹”治疗肺结核的成分、作用靶点、信号通路进行分析与网络构建。结果: 最终筛选到的“芩部丹”有效化学成分共计116个,作用靶点含有199个。“芩部丹”治疗肺结核的核心活性成分有木犀草素、汉黄芩素、黄芩素、刺槐素、刺芒柄花素、β-谷甾醇、7-甲氧基-3-甲基-2,5-二羟基-9,10-二氢菲,涉及到潜在靶点82个,关键的作用靶点有TP53、IL6、AKT1、VEGFA、EGFR、PTGS2、JUN、CASP3、STAT3、TNF。GO功能富集分析得到生物学过程373条,分子功能66条,细胞组分39条;KEGG通路富集分析获得108条信号通路,关系最密切的为TNF信号通路和细胞凋亡(P值均<0.001),其余包括T细胞受体信号通路、PI3K-Akt信号通路及结核病(P值均<0.001)。结论: 基于网络药理学解释了中药组方“芩部丹”多成分、多靶点、多通路的肺结核治疗机制,为后期的临床与基础研究提供了一定的理论支持。

关键词: 结核,肺, 中草药, 数据挖掘, 药理作用分子作用机制

Abstract:

Objective: To explore the mechanism of “Qinbudan” in the treatment of pulmonary tuberculosis using the network pharmacology method. Methods: The effective components and potential targets of Radix Scutellariae, Radix Stemonae radix and Radix salvia were retrieved through TCMSP database. GeneCards, OMIM, TTD, and DrugBank databases were used to obtain targets of pulmonary tuberculosis. The gene name of those targets was standardized based on Unipront, and the protein interaction network of “Qinbudan” in treating pulmonary tuberculosis was generated based on STRING 11.0. The DAVID 6.8 platform was used for functional enrichment and pathway analysis. Cytoscape 3.7.1 software was used to analyze and construct the network of components, targets and pathways of “Qinbudan” in treating pulmonary tuberculosis. Results: Finally, 116 effective chemical components and 199 targets of “Qinbudan” were screened out. The core effective components of “Qinbudan” in treating pulmonary tuberculosis included luteolin, wogonin, baicalein, acacetin, formononetin, β-sitosterol and 7-methoxy-3-methyl-2,5-dihydroxy-9,10-dihydrophenanthrene. And 82 potential targets were involved, and the key targets were TP53, IL6, AKT1, VEGFA, EGFR, PTGS2, JUNP3, STAT3, TNF. A total of 373 biological process terms, 66 molecular function terms and 39 cell composition terms were found by GO enrichment analysis; 108 pathways were found by KEGG pathway analysis, TNF signaling pathway (P<0.001) and apoptosis (P<0.001) were the major pathways, T cell receptor signaling pathway (P<0.001), PI3K-Akt signaling pathway (P<0.001) and tuberculosis (P<0.001) were also included. Conclusion: Multi-component, multi-target and multi-pathway of the mechanism of “Qinbudan” in treating pulmonary tuberculosis were explored based on network pharmacology, which provided some theoretical support for later clinical and basic researches.

Key words: Tuberculosis,pulmonary, Drugs,Chinese herbal, Data mining, Molecular mechanisms of pharmacological action

中图分类号:

R52
R285

庄丽, 马子风, 蒋雨薇, 黄星, 张惠勇, 鹿振辉, 吴显伟. 基于网络药理学的中药组方“芩部丹”治疗肺结核作用机制研究[J]. 中国防痨杂志, 2022, 44(3): 273-283. doi: 10.19982/j.issn.1000-6621.20210572

ZHUANG Li, MA Zi-feng, JIANG Yu-wei, HUANG Xing, ZHANG Hui-yong, LU Zhen-hui, WU Xian-wei. Mechanism of traditional Chinese medicine “Qinbudan” in the treatment of pulmonary tuberculosis based on network pharmacology[J]. Chinese Journal of Antituberculosis, 2022, 44(3): 273-283. doi: 10.19982/j.issn.1000-6621.20210572

图/表 10

图1

图2

表1

“芩部丹”组方治疗肺结核的活性成分及网络标识

药物	MOL编号	标识	活性成分	药物	MOL编号	标识	活性成分
黄芩	MOL001689	HQ1	acacetin	黄芩+	MOL000358	A1	β-sitosterol
	MOL000173	HQ2	wogonin	百部	MOL000359	A2	sitosterol
	MOL000228	HQ3	(2R)-7-hydroxy-5-methoxy-2-phe- nylchroman-4-one		MOL000449	A3	stigmasterol
	MOL000228	HQ3	(2R)-7-hydroxy-5-methoxy-2-phe- nylchroman-4-one	百部	MOL001558	BB1	sesamin
	MOL002714	HQ4	Baicalein	百部	MOL001558	BB1	sesamin
	MOL002714	HQ4	Baicalein		MOL000392	BB2	formononetin
	MOL002909	HQ5	5,7,2,5-tetrahydroxy-8,6-dime- thoxyflavone		MOL000392	BB2	formononetin
					MOL005384	BB3	suchilactone
					MOL009363	BB4	tuberostemonine C
	MOL002910	HQ6	carthamidin		MOL009363	BB4	tuberostemonine C
	MOL002910	HQ6	carthamidin		MOL009374	BB5	7-methoxy-3-methyl-2,5-dihydroxy-9,10-dihydrophenanthrene
	MOL002913	HQ7	dihydrobaicalin_qt		MOL009374	BB5	7-methoxy-3-methyl-2,5-dihydroxy-9,10-dihydrophenanthrene
	MOL002914	HQ8	eriodyctiol(flavanone)		MOL009377	BB6	bisdehydroneotuberostemonine
	MOL002915	HQ9	salvigenin		MOL009379	BB7	2-oxostenine
	MOL002917	HQ10	5,2',6'-Trihydroxy-7,8-dimethox- yflavone		MOL009380	BB8	bisdehydrostemoninine
	MOL002917	HQ10	5,2',6'-Trihydroxy-7,8-dimethox- yflavone		MOL009381	BB9	bisdehydrostemoninine A
	MOL002925	HQ11	5,7,2',6'-Tetrahydroxyflavone		MOL009381	BB9	bisdehydrostemoninine A
	MOL002925	HQ11	5,7,2',6'-Tetrahydroxyflavone		MOL009382	BB10	bisdehydrostemoninine B
	MOL002927	HQ12	skullcapflavone Ⅱ		MOL009382	BB10	bisdehydrostemoninine B
	MOL002927	HQ12	skullcapflavone Ⅱ		MOL009386	BB11	3,3'-bis-(3,4-dihydro-4-hydroxy-6-methoxy)-2H-1-benzopyran
	MOL002928	HQ13	oroxylin a		MOL009386	BB11	3,3'-bis-(3,4-dihydro-4-hydroxy-6-methoxy)-2H-1-benzopyran
	MOL002928	HQ13	oroxylin a		MOL009387	BB12	didehydrotuberostemonine
	MOL002932	HQ14	panicolin		MOL009387	BB12	didehydrotuberostemonine
	MOL002932	HQ14	panicolin		MOL009411	BB13	protostemotinine
	MOL002933	HQ15	5,7,4'-Trihydroxy-8-methoxyflavone		MOL009411	BB13	protostemotinine
	MOL002933	HQ15	5,7,4'-Trihydroxy-8-methoxyflavone		MOL009414	BB14	sessilifoliamide C
	MOL002934	HQ16	neobaicalein		MOL009414	BB14	sessilifoliamide C
	MOL002934	HQ16	neobaicalein		MOL009423	BB15	sessilistemonamine A
	MOL002937	HQ17	dihydrooroxylin		MOL009423	BB15	sessilistemonamine A
	MOL002937	HQ17	dihydrooroxylin		MOL009424	BB16	sessilistemonamine B
	MOL000525	HQ18	norwogonin		MOL009424	BB16	sessilistemonamine B
	MOL000525	HQ18	norwogonin		MOL009430	BB17	stemonamide
	MOL000552	HQ19	5,2'-Dihydroxy-6,7,8-trimethoxy- flavone		MOL009430	BB17	stemonamide
	MOL000552	HQ19	5,2'-Dihydroxy-6,7,8-trimethoxy- flavone		MOL009433	BB18	stemoninine B
	MOL000073	HQ20	ent-Epicatechin		MOL009434	BB19	stemoninoamide
	MOL001458	HQ21	coptisine	丹参	MOL001601	DS1	1,2,5,6-tetrahydrotanshinone
	MOL002879	HQ22	diop		MOL001659	DS2	poriferasterol
	MOL002897	HQ23	epiberberine		MOL001942	DS3	isoimperatorin
	MOL008206	HQ24	moslosooflavone		MOL002222	DS4	sugiol
	MOL012245	HQ25	5,7,4'-trihydroxy-6-methoxyfla- vanone		MOL002651	DS5	dehydrotanshinone Ⅱ_A
	MOL012245	HQ25	5,7,4'-trihydroxy-6-methoxyfla- vanone		MOL000569	DS6	digallate
	MOL012246	HQ26	5,7,4'-trihydroxy-8-methoxyfla- vanone		MOL000569	DS6	digallate
					MOL000006	DS7	luteolin
					MOL007036	DS8	5,6-dihydroxy-7-isopropyl-1,1-dimethyl-2,3-dihydrophenanthren-4-one
	MOL012266	HQ27	rivularin		MOL007036	DS8
丹参	MOL007041	DS9	2-isopropyl-8-methylphenanthrene-3,4-dione	丹参	MOL007100	DS32	dihydrotanshinlactone
丹参	MOL007041	DS9	2-isopropyl-8-methylphenanthrene-3,4-dione		MOL007101	DS33	dihydrotanshinoneⅠ
	MOL007045	DS10	3α-hydroxytanshinone Ⅱa		MOL007101	DS33	dihydrotanshinoneⅠ
	MOL007045	DS10	3α-hydroxytanshinone Ⅱa		MOL007105	DS34	epidanshenspiroketallactone
	MOL007048	DS11	(E)-3-[2-(3,4-dihydroxyphenyl)-7-hydroxy-benzofuran-4-yl]acrylic acid		MOL007105	DS34	epidanshenspiroketallactone
					MOL007107	DS35	C09092
					MOL007108	DS36	isocryptotanshi-none
	MOL007049	DS12	4-methylenemiltirone		MOL007108	DS36	isocryptotanshi-none
	MOL007049	DS12	4-methylenemiltirone		MOL007111	DS37	isotanshinone Ⅱ
	MOL007050	DS13	2-(4-hydroxy-3-methoxyphenyl)-5-(3-hydroxypropyl)-7-methoxy-3-ben-zofurancarboxaldehyde		MOL007111	DS37	isotanshinone Ⅱ
					MOL007119	DS38	miltionone Ⅰ
					MOL007120	DS39	miltionone Ⅱ
	MOL007058	DS14	formyltanshinone		MOL007120	DS39	miltionone Ⅱ
	MOL007058	DS14	formyltanshinone		MOL007122	DS40	miltirone
	MOL007059	DS15	3-β-Hydroxymethyllenetanshiquinone		MOL007122	DS40	miltirone
	MOL007059	DS15	3-β-Hydroxymethyllenetanshiquinone		MOL007124	DS41	neocryptotanshinoneⅡ
	MOL007061	DS16	methylenetanshinquinone		MOL007124	DS41	neocryptotanshinoneⅡ
	MOL007061	DS16	methylenetanshinquinone		MOL007125	DS42	neocryptotanshinone
	MOL007063	DS17	przewalskin a		MOL007125	DS42	neocryptotanshinone
	MOL007063	DS17	przewalskin a		MOL007127	DS43	1-methyl-8,9-dihydro-7H-naphtho[5,6-g]benzofuran-6,10,11-trione
	MOL007064	DS18	Przewalskin b		MOL007127	DS43
	MOL007064	DS18	Przewalskin b		MOL007130	DS44	prolithospermic acid
	MOL007068	DS19	przewaquinone B		MOL007130	DS44	prolithospermic acid
	MOL007068	DS19	przewaquinone B		MOL007132	DS45	(2R)-3-(3,4-dihydroxyphenyl)-2-[(Z)-3-(3,4-dihydroxyphenyl)acryloyl]oxy-propionic acid
	MOL007069	DS20	przewaquinone c
	MOL007070	DS21	(6S,7R)-6,7-dihydroxy-1,6-dimethyl-8,9-dihydro-7H-naphtho[8,7-g]benzofuran-10,11-dione
					MOL007141	DS46	salvianolic acid g
					MOL007143	DS47	salvilenone Ⅰ
	MOL007071	DS22	przewaquinone f		MOL007143	DS47	salvilenone Ⅰ
	MOL007071	DS22	przewaquinone f		MOL007145	DS48	salviolone
	MOL007077	DS23	sclareol		MOL007145	DS48	salviolone
	MOL007077	DS23	sclareol		MOL007150	DS49	(6S)-6-hydroxy-1-methyl-6-methylol-8,9-dihydro-7H-naphtho[8,7-g]benzofuran-10,11-quinone
	MOL007079	DS24	tanshinaldehyde
	MOL007081	DS25	danshenol B
	MOL007081	DS25	danshenol B		MOL007151	DS50	tanshindiol B
	MOL007082	DS26	danshenol A		MOL007151	DS50	tanshindiol B
	MOL007082	DS26	danshenol A		MOL007152	DS51	przewaquinone E
	MOL007085	DS27	salvilenone		MOL007152	DS51	przewaquinone E
	MOL007085	DS27	salvilenone		MOL007154	DS52	tanshinone Ⅱ_A
	MOL007088	DS28	cryptotanshinone		MOL007154	DS52	tanshinone Ⅱ_A
	MOL007088	DS28	cryptotanshinone		MOL007155	DS53	(6S)-6-(hydroxymethyl)-1,6-dimethyl-8,9-dihydro-7H-naphtho[8,7-g]benzofuran-10,11-dione
	MOL007093	DS27	dan-shexinkum d
	MOL007094	DS30	danshenspiroketallactone
	MOL007098	DS31	deoxyneocryptotanshinone		MOL007156	DS54	tanshinone Ⅵ

表1

图3

表2

图4

图5

图6

图7

图8

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靶点	BC	CC	Degree	靶点	BC	CC	Degree
TP53	0.04934171	0.85263158	67	MAPK1	0.01429982	0.75700935	55
IL6	0.05941081	0.84375000	66	CXCL8	0.01427692	0.74311927	53
AKT1	0.05284671	0.84375000	66	MMP9	0.01574800	0.73636364	52
VEGFA	0.04702297	0.81818182	63	FOS	0.01272944	0.72321429	50
EGFR	0.03042531	0.78640777	59	FN1	0.00789343	0.70434783	47
PTGS2	0.02918504	0.77142857	57	PPARG	0.01693000	0.70434783	47
JUN	0.01497720	0.77142857	57	CYCS	0.01297165	0.69827586	46
CASP3	0.01374627	0.75700935	56	MAPK14	0.00668698	0.69230769	46
STAT3	0.01360398	0.76415094	56	IL10	0.00447499	0.69827586	46
TNF	0.02303751	0.76415094	56	ERBB2	0.01147722	0.69827586	46

基于网络药理学的中药组方“芩部丹”治疗肺结核作用机制研究

Mechanism of traditional Chinese medicine “Qinbudan” in the treatment of pulmonary tuberculosis based on network pharmacology

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