黄芪-白茅根治疗慢性肾小球肾炎作用机制的可视化分析

doi:10.3976/j.issn.1002-4026.2022.04.008

摘要/Abstract

摘要：

运用数据库及可视化软件分析黄芪-白茅根治疗慢性肾小球肾炎(chronic glomerulonephritis,CGN)的有效活性成分并探讨其潜在作用机制。通过中药系统药理学数据库与分析平台及BATMAN-TCM数据库收集黄芪-白茅根活性成分,SwissTargetPrediction和Uniprot数据库进行靶点标准化处理;通过GeneCards、OMIM、DisGeNET、Drugbank、DiGSeE数据库筛选CGN相关靶点;应用 Cytoscape软件构建相关网络图;利用Omicshare平台进行基因本体(gene ontology, GO)和京都基因与基因组百科全书(Kyoto encyclopedia of genes and genomes, KEGG)分析;采用AutoDock Vina及LigPlot进行核心成分与核心靶点的对接。黄芪-白茅根中共筛选出27个活性成分和271个活性成分靶点。对143个药物和疾病的交集靶点进行分析,获得7 084个GO相关过程,230个KEGG信号通路,其中差异的有4 663个GO相关过程,159个KEGG信号通路。分子对接发现本研究筛选的核心成分与靶点拥有较好的结合能。研究表明黄芪-白茅根是通过多成分、多靶点、多通路的作用方式发挥治疗CGN的作用,为CGN的治疗提供了重要的科学依据。

关键词: 黄芪, 白茅根, 慢性肾小球肾炎, 网络药理学, 分子对接

Abstract:

Database and visualization software were employed to analyze the active ingredients of Astragali Radix-Imperatae Rhizomain in the treatment of chronic glomerulonephritis (CGN) and explore the potential underlying mechanism. The active ingredients of Astragali Radix-Imperatae Rhizomain were collected using Traditional Chinese Medicine system pharmacology databases and analysis platforms and BATMAN-TCM databases, and the target information was standardized using SwissTargetPrediction and Uniprot databases. CGN-related targets were screened using the GeneCards, OMIM, DisGeNET, Drugbank, and DiGSeE databases. Relevant network diagrams were constructed using Cytoscape software. Gene ontology (GO) and Kyoto encyclopedia of genes and genomes (KEGG) analyses were performed using the Omicshare platform. AutoDock Vina and LigPlot were used for molecular docking of the core components to the core targets. A total of 27 active ingredients and 271 active ingredient targets were screened from Astragali Radix-Imperatae Rhizomain. The analysis of 143 drug and disease intersection targets yielded 7 084 GO-related processes and 230 KEGG signaling pathways, of which 4 663 GO-related processes and 159 KEGG signaling pathways were differentially identified. Further validation by molecular docking revealed that the core components were able to bind better to the core targets. Astragali Radix-Imperatae Rhizomain were found to exert their effect on the treatment of CGN through a multi-ingredient, multi-target, and multi-pathway mode of action, providing important scientific information for the treatment of CGN.

Key words: Astragali Radix, Imperatae Rhizomain, chronic glomerulonephritis, network pharmacology, molecular docking

中图分类号:

R285

祝晓丽, 高家荣, 施苗苗, 秦秀娟, 魏良兵, 刘涛, 张魏. 黄芪-白茅根治疗慢性肾小球肾炎作用机制的可视化分析[J]. 山东科学, 2022, 35(4): 58-67.

ZHU Xiao-li, GAO Jia-rong, SHI Miao-miao, QIN Xiu-juan, WEI Liang-bing, LIU Tao, ZHANG Wei. Visual analysis of the mechanism of Astragali Radix-Imperatae Rhizomain in the treatment of chronic glomerulonephritis[J]. Shandong Science, 2022, 35(4): 58-67.

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成分ID	成分	OB/%	DL	药物
MOL000098	槲皮素	46.43	0.28	黄芪
MOL000392	芒柄花黄素	69.67	0.21	黄芪
MOL000354	异鼠李素	49.6	0.31	黄芪
MOL000239	华良姜素	50.83	0.29	黄芪
MOL000371	3,9-二-O-甲基紫檀酚	53.74	0.48	黄芪
MOL000378	7-O-甲基-异微凸剑叶莎醇	74.69	0.30	黄芪
MOL000296	常春藤皂甙元	36.91	0.75	黄芪
MOL000211	白桦脂酸	55.38	0.78	黄芪
MOL000033	β-谷甾醇	36.23	0.78	黄芪
MOL000359	谷甾醇	36.91	0.75	黄芪

通路ID	通路	KEGG分类	P值	背景基因数	前景基因数
ko04933	AGE-RAGE信号通路在糖尿病并发症中的应用	内分泌和代谢性疾病	1.17×10^-33	114	33
ko05200	癌症中的途径	癌症	5.26×10^-33	550	57
ko05418	流体剪切应力和动脉粥样硬化	心血管疾病	4.48×10^-28	149	32
ko05161	乙型肝炎	传染性疾病	9.87×10^-26	160	31
ko04657	IL-17信号传导途径	免疫系统	1.03×10^-21	106	24
ko04668	TNF信号传导途径	信号转导	1.01×10^-20	130	25
ko05215	前列腺癌	癌症	2.91×10^-18	101	21
ko05142	恰加斯病(美洲锥虫病)	传染性疾病	3.54×10^-18	116	22
ko05167	卡波西肉瘤相关的疱疹病毒感染	传染性疾病	4.53×10^-18	241	29
ko05219	膀胱癌	癌症	4.74×10^-17	43	15