[1]蓝绍航,庞宇舟,区佩琪,等.基于网络药理学和分子对接技术研究甘草附子汤治疗类风湿性关节炎的作用机制[J].西部中医药,2023,36(10):7-14.[doi:10.12174/j.issn.2096-9600.2023.10.02]
　LAN Shaohang,PANG Yuzhou,Ou Peiqi,et al.The Mechanism of Gancao Fuzi Decoction in the Treatment of Rheumatoid Arthritis Based on Network Pharmacology and Molecular Docking[J].Western Journal of Traditional Chinese Medicine,2023,36(10):7-14.[doi:10.12174/j.issn.2096-9600.2023.10.02]
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基于网络药理学和分子对接技术研究甘草附子汤治疗类风湿性关节炎的作用机制
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《西部中医药》[ISSN:2096-9600/CN:62-1204/R]

卷:
36
期数:
2023年10期
页码:
7-14
栏目:
出版日期:
2023-10-15

文章信息/Info

Title:
The Mechanism of Gancao Fuzi Decoction in the Treatment of Rheumatoid Arthritis Based on Network Pharmacology and Molecular Docking
作者:
蓝绍航1,2, 庞宇舟2, 区佩琪2, 韦露秋2, 罗筱凡1,2, 吕挺2
1.广西壮族自治区人民医院，广西 南宁 530022
2.广西中医药大学，广西 南宁 530001
Author(s):
LAN Shaohang1,2, PANG Yuzhou2, Ou Peiqi2, Wei Luqiu2, Luo Xiaofan1,2, LYU Ting2
1.The Peoples Hospital of Guangxi Zhuang Autonomous Region, Nanning 530022, China
2.Guangxi University of Chinese Medicine, Nanning 530001, China
关键词:
类风湿性关节炎; 甘草附子汤; 网络药理学; 分子对接; GO富集分析; KEGG通路分析
Keywords:
rheumatoid arthritis; decoction; network pharmacology; molecular docking; GO enrichment analysis; KEGG pathway analysis
分类号:
R593.22
DOI:
10.12174/j.issn.2096-9600.2023.10.02
文献标志码:
A
摘要:
目的基于网络药理学和分子对接方法探讨甘草附子汤治疗类风湿性关节炎的作用机制。 方法利用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），根据口服生物利用度（oral bioavailability，OB）≥30%、类药性指数（drug-likeness，DL）≥0.18的筛选条件，获取甘草附子汤中4味药材的化学成分和作用靶点；通过GeneCards、OMIM、PharmGkb、TTD、DrugBank等数据库获取类风湿性关节炎相关靶点，药物靶点与疾病靶点取交集得到甘草附子汤治疗类风湿性关节炎的潜在作用靶点；采用STRING在线平台构建潜在靶点PPI网络并获得GO富集分析及KEGG通路数据，对其作用机制进行分析预测。运用Cytoscape 3.7.2软件构建活性成分-核心靶点网络并对蛋白质相互作用（protein-protein interaction，PPI）网络进行拓扑分析。利用分子对接方法验证网络药理学分析甘草附子汤治疗RA结果的准确性。 结果活性成分-核心靶点网络分析结果显示有槲皮素、山柰酚、柚皮素、芒柄花素等99种化学成分，关键靶点有白细胞介素6（interleukin-6，IL-6）、JUN、TNF、MAPK14等。GO富集分析共得到1912条富集结果，主要涉及对细胞因子产生的正调控、对炎症反应的调节、对脂多糖的反应等。KEGG富集分析共得到131条通路富集结果，主要涉及细胞因子-细胞因子受体相互作用通路、类风湿性关节炎、TNF信号通路、破骨细胞分化通路等；分子对接结果显示，度值排名前4的槲皮素、山柰酚、柚皮素、芒柄花素对接关键靶点的蛋白结晶复合物构象合理。 结论该研究初步表明，甘草附子汤中多种活性成分通过作用于IL-6、JUN、MAPK14等关键靶点，调节多条信号通路，下调炎性因子表达，调节骨代谢，干预骨破坏，调节免疫功能，发挥治疗类风湿性关节炎的作用。
Abstract:
ObjectiveTo discuss the mechanism of Gancao Fuzi decoction in the treatment of rheumatoid arthritis (RA) on the foundation of network pharmacology and molecular docking. MethodsChemical ingredients and targets of four herbs in Gancao Fuzi decoction were obtained, using traditional Chinese Medicine systems pharmacology database and analysis platform (TCMSP), according to the screening conditions of OB≥30% and DL≥0.18; RA-related targets were gained via GeneCards, OMIM, PharmGkb, TTD and DrugBank databases, the potential targets for Gancao Fuzi decoction in the treatment of RA were obtained by taking the intersection of drug targets and disease targets; STRING online platform was used to construct PPI network of the potential targets, to obtain GO enrichment analysis and KEGG pathway data, analyze and predict the mechanism of action. Cytoscape 3.7.2 software was adopted to build active ingredients-core target network and perform topology analysis of PPI network. Molecular docking method was used to check the accuracy of analyzing the results of Gancao Fuzi decoction in the treatment of RA by network pharmacology. ResultsThe analysis of active ingredients-core target network showed that there were 99 chemical ingredients including quercetin, kaempferol, naringenin, and formon-onetin, key targets contained IL-6, JUN, TNF and MAPK14. All 1912 enrichment results obtained in GO enrichment analysis mainly referred to positive regulation of cytokine, the regulation of the inflammatory response and the reaction to LPS. 131 pathways enrichment results yielded by KEGG enrichment analysis principally covered cytokine-cytokine receptor interaction pathway, RA, TNF signaling pathway, osteoclast differentiation pathway. Molecular docking results showed that quercetin, kaempferol, naringenin, and mangin, which ranked the top four in degree, had the reasonable conformation for the docking of the key targets of protein crystallization complexes. ConclusionThe research primarily shows that different kinds of active ingredients play a role in the treatment of RA by acting on key targets including IL-6, JUN, MAPK14, regulating many signaling pathways, down regulating the expressions of inflammatory factors, regulating bone metabolism, intervention of bone destruction and adjusting immune function.

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备注/Memo

备注/Memo:
蓝绍航（1994—），男，硕士学位，医师。研究方向：中医、壮医理论与临床研究。国家自然科学基金（81973976）；国家中医药管理局第六批全国老中医药专家学术经验继承项目（国中医药人教发〔2017〕9号）；广西中医药大学广西一流学科建设开放课题（2019XK096，2018XK065）；广西中医药大学岐黄工程高层次人才团队培育项目（2018005）。
更新日期/Last Update: 1900-01-01