[1]梅佳华,田璟,孙杏倩,等.基于分子对接技术和网络药理学方法探讨香果健消片治疗肠易激综合征的作用机制[J].西部中医药,2023,36(03):55-61.[doi:10.12174/j.issn.2096-9600.2023.03.11]
　MEI Jiahua,TIAN Jing,SUN Xingqian,et al.The Mechanism of Treating Irritable Bowel Syndrome by Xiangguo Jianxiao Tablets Based on Molecular Docking Technology and Network Pharmacology[J].Western Journal of Traditional Chinese Medicine,2023,36(03):55-61.[doi:10.12174/j.issn.2096-9600.2023.03.11]
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基于分子对接技术和网络药理学方法探讨香果健消片治疗肠易激综合征的作用机制
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《西部中医药》[ISSN:2096-9600/CN:62-1204/R]

卷:
36
期数:
2023年03期
页码:
55-61
栏目:
出版日期:
2023-03-14

文章信息/Info

Title:
The Mechanism of Treating Irritable Bowel Syndrome by Xiangguo Jianxiao Tablets Based on Molecular Docking Technology and Network Pharmacology
作者:
梅佳华1, 田璟1,2, 孙杏倩1, 高家菊1, 普娟1, 马云淑1
1.云南中医药大学/云南省高校外用给药系统与制剂技术研究重点实验室，云南 昆明 650500
2.云南白药集团股份有限公司，云南 昆明 650500
Author(s):
MEI Jiahua1, TIAN Jing1,2, SUN Xingqian1, GAO Jiaju1, PU Juan1, MA Yunshu1
1.Yunnan University of Chinese Medicine/Key Laboratory of External Drug Delivery System and Preparation Technology in Yunnan University, Kunming 650500, China
2.Yunnan Baiyao Group Co., LTD, Kunming 650500, China
关键词:
肠易激综合征; 网络药理学; 草果; 木香; 蜘蛛香; 香果健消片
Keywords:
irritable bowel syndrome; network pharmacology; tablets
分类号:
R285
DOI:
10.12174/j.issn.2096-9600.2023.03.11
文献标志码:
A
摘要:
目的探讨香果健消片治疗肠易激综合征（irritable bowel syndrome，IBS）的作用机制。 方法通过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)和基因与化学物质相互作用预测数据库（STITCH）检索，以及文献挖掘收集香果健消片配方中草果、木香、蜘蛛香的有效成分与潜在靶点，借助人类基因数据库（the human gene database,GeneCards）预测IBS作用靶点，通过VENNY平台得到IBS与中药有效成分的共同作用靶点，借助String数据库平台筛选人类且置信度高于0.4的靶点，采用Cytoscape软件构建中药有效成分靶点互作网络图，通过R软件进行GO（gene ontology）富集分析和KEGG（kyoto encyclopedia of genes and genomes）通路富集分析，利用CB-Dock数据库对中药治疗IBS的核心靶点与有效成分进行分子对接。 结果通过筛选得到有效活性成分草果8个，木香7个，蜘蛛香3个，IBS相关靶点2027个，中药与IBS共同靶点73个，主要通过作用于TP53基因、白细胞介素6、血管内皮生长因子A、胱天蛋白酶3、表皮生长因子受体等关键基因参与调控肿瘤坏死因子、Hepatitis B等信号通路，发挥治疗IBS的作用。与关键靶点对接较好的成分是表儿茶素和橙皮苷。 结论草果、木香、蜘蛛香3药配方治疗IBS的主要药效物质及其可能的分子作用机制印证了香果健消片多成分、多靶点的整体调节作用特点。
Abstract:
ObjectiveTo discuss the mechanism of treating IBS by Xiangguo Jianxiao tablets. MethodsThe active ingredients and potential targets of Caoguo (Tsaoko Fructus), Muxiang (Aucklandiae radix) and Zhizhuxiang (Valerianae jatamansi Rhizoma et radix) contained in the preparation of Xiangguo Jianxiao tablets were searched by TCMSP and STITCH database, and collected by literature mining, the targets of IBS were predicted via GeneCards database platform, to obtain the common targets of IBS and the drugs through VENNY platform, human targets with confidence higher than 0.4 were screened via String database platform, target interaction network diagram of active ingredients of the drugs was constructed by adopting Cytoscape software, GO enrichment analysis and KEGG pathway enrichment analysis were carried out through R software, CB-Dock database was utilized to perform molecular docking of the core targets and active ingredients of three drugs in the treatment of IBS. ResultsBy screening, eight active ingredients of Caoguo, seven ingredients of Muxiang and three ones of Zhizhuxiang were obtained, involving 2027 IBS-related targets, and 73 common targets between three drugs and IBS, which could play the role of treating IBS, mainly by acting on key genes such as TP53, IL-6, VEGFA, CASP3 and EGFR, and participating in the regulation of TNF, hepatitis B and other signaling pathways. The ingredients showing good docking with key targets are epicatechin and hesperidin. ConclusionThe main active substances of Caoguo, Muxiang and Zhizhuxiang in the treatment of IBS and its possible molecular mechanism have confirmed the characteristics of overall regulation of Xiangguo Jianxiao tablets with multiple ingredients and targets.

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备注/Memo

备注/Memo:
梅佳华（1996—），男，硕士学位。研究方向：中药新型给药系统与新剂型。国家自然科学基金（81673682，82174065）；云南省科技厅-云南中医学院应用基础研究联合专项（2018FF001）；云南省科技厅科学研究基金（2020Y0211）。
更新日期/Last Update: 2023-03-15