Mechanism of Simiao Yong’an Decoction in the Treatment of Gout Arthritis Based on Network Pharmacology and Molecular Docking Technology

JIANG Houchen; XU Yisheng; ZHANG Baoqing; XIAO Fangjun; CHEN Wenzhi

doi:10.14009/j.issn.1672-2124.2021.11.009

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Mechanism of Simiao Yong’an Decoction in the Treatment of Gout Arthritis Based on Network Pharmacology and Molecular Docking Technology

更新时间：2022-10-08

- Mechanism of Simiao Yong’an Decoction in the Treatment of Gout Arthritis Based on Network Pharmacology and Molecular Docking Technology
- Vol. 21, Issue 11, Pages: 1320-1326(2021)
- 作者机构：
  
  1. 广州中医药大学第二临床医学院
  2. 广东省中医院芳村分院骨伤科
- 作者简介：
- 基金信息：
- DOI：10.14009/j.issn.1672-2124.2021.11.009
  CLC： R285
- Published：2021，
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JIANG Houchen, XU Yisheng, ZHANG Baoqing, et al. Mechanism of Simiao Yong’an Decoction in the Treatment of Gout Arthritis Based on Network Pharmacology and Molecular Docking Technology. [J]. 21(11):1320-1326(2021)
DOI：

JIANG Houchen, XU Yisheng, ZHANG Baoqing, et al. Mechanism of Simiao Yong’an Decoction in the Treatment of Gout Arthritis Based on Network Pharmacology and Molecular Docking Technology. [J]. 21(11):1320-1326(2021) DOI： 10.14009/j.issn.1672-2124.2021.11.009.

摘要

目的:运用网络药理学联合分子对接技术研究四妙勇安汤干预痛风性关节炎的相关靶点与信号通路

探讨四妙勇安汤治疗痛风性关节炎的分子作用机制。方法:在中药系统药理学数据库与分析平台(traditional Chinese medicine systems pharmacology database and analysis platform

TCMSP)中筛查出四妙勇安汤组方中的4味中药的活性成分与作用靶点

然后在人类孟德尔遗传综合数据库(online mendelian inheritance in man

OMIM)、Gene Cards、Pharm Gkb、Drug Bank和治疗靶点数据库(therapeutic target database

TTD)等数据库中筛选出痛风性关节炎的相关基因靶点

整合后获取药物靶点与疾病靶点的共同交集

并借助Cytoscape3.7.2软件拓扑出"活性成分-核心靶点"网络图

通过STRING在线数据库平台获取蛋白质-蛋白质相互作用(protein-protein interaction

PPI)网络图

并对所获得的关键靶点采用基因本体(gene ontology

GO)功能富集分析和京都基因与基因组百科全书(Kyoto encyclopedia of genes and genomes

KEGG)通路富集分析。通过Autodock 1.5.6软件对药物的主要活性成分及核心作用靶点进行分子对接匹配验证。结果:筛选得到四妙勇安汤干预痛风性关节炎的活性成分96个

靶点38个

其中主要活性成分有槲皮素、山柰酚、柚皮苷和木犀草素等

主要靶点为PTGS2、NOS2、PPARG、MAPK14和PTGS1等

PPI网络分析出CXCL8、PTGS2、MAPK3、TNF、IL-1β、CCL2、MAPK1和HMOX1等8个核心靶点。分子对接结果显示

四妙勇安汤的主要活性成分能够与核心靶点结合且展现出较好的亲和力。结论:四妙勇安汤治疗痛风性关节炎具有多途径、多组分和多靶点的机制特征

四妙勇安汤干预痛风性关节炎的潜在作用机制可能与其发挥降解尿酸、下调炎症因子的表达和调节免疫功能等作用相关。

Abstract

OBJECTIVE: To explore the related targets and signal pathways of Simiao Yong ’an decoction intervening gout arthritis by using network pharmacology combined with molecular docking technology

so as to probe into the mechanism of Simiao Yong’an decoction in the treatment of gout arthritis. METHODS: The active ingredients and targets of four herbs in the formula of Simiao Yong’an decoction were screened out by the traditional Chinese medicine systems pharmacology database and analysis platform（ TCMSP）

the related gene targets of gout arthritis were screened out by online mendelian inheritance in man（ OMIM）

GeneCards

PharmGkb

DrugBank and therapeutic target database（ TTD）

the common intersection of drug targets and disease targets were obtained after integration

and the network diagram of “active ingredient-core target”was topologized with the help of Cytoscape3. 7. 2 software

the protein-protein interaction（ PPI） network diagram was obtained through the STRING online database platform

and the gene ontology（ GO） functional enrichment analysis and Kyoto encyclopedia of genes and genomes（ KEGG） pathway enrichment analysis were used for the acquired key targets. Finally

the matching and validation of molecular docking on main active ingredients and core targets of the drug were conducted by using Autodock 1. 5. 6 software. RESULTS: Totally 96 active ingredients and 38 targets were screened out in the intervention of Simiao Yong ’an decoction on gouty arthritis

including the main active ingredients of quercetin

kaempferol

naringenin and lignan

including the main targets of PTGS2

NOS2

PPARG

MAPK14 and PTGS1. The PPI network had analyzed 8 core targets including CXCL8

PTGS2

MAPK3

TNF

IL-1β

CCL2

MAPK1 and HMOX1. Results of the molecular docking indicated that the main active ingredients of Simiao Yong’an decoction could bind to the core targets and showed good affinity. CONCLUSIONS: The application of Simiao Yong’an decoction in the treatment of gouty arthritis has the characteristics of multiple pathways

multiple components and multiple targets

the potential mechanism of Simiao Yong’an decoction in the treatment of gouty arthritis may be related to its effects of degrading uric acid

down-regulating the expression of inflammatory factors and regulating immune function.

关键词

四妙勇安汤痛风性关节炎网络药理学分子对接作用机制

Keywords

Simiao Yong’an decoctionGout arthritisNetwork pharmacologyMolecular dockingMechanism

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