[1]卢启明,胡小英.基于网络药理学和分子对接探析健脾丸治疗慢性胃炎的作用机制[J].中国医学物理学杂志,2021,38(11):1421-1429.[doi:DOI:10.3969/j.issn.1005-202X.2021.11.019]
　LU Qiming,HU Xiaoying.Mechanism of action of Jianpiwan in treating chronic gastritis: an analysis based on network pharmacology and molecular docking[J].Chinese Journal of Medical Physics,2021,38(11):1421-1429.[doi:DOI:10.3969/j.issn.1005-202X.2021.11.019]
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基于网络药理学和分子对接探析健脾丸治疗慢性胃炎的作用机制()
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《中国医学物理学杂志》[ISSN:1005-202X/CN:44-1351/R]

卷:
38卷
期数:
2021年第11期
页码:
1421-1429
栏目:
其他（激光医学等）
出版日期:
2021-11-26

文章信息/Info

Title:
Mechanism of action of Jianpiwan in treating chronic gastritis: an analysis based on network pharmacology and molecular docking
文章编号:
1005-202X（2021）11-1421-09
作者:
卢启明1; 胡小英2
1.广州中医药大学第一临床医学院， 广东 广州 510405； 2.广州中医药大学第一附属医院儿科， 广东 广州 510405
Author(s):
LU Qiming1;  HU Xiaoying2
1. the First Clinical Medical College, Guangzhou University of Chinese Medicine, Guangzhou 510405, China 2. Department of Pediatrics, the First Affiliated Hospital of Guangzhou University of Chinese Medicine, Guangzhou 510405, China
关键词:
健脾丸; 慢性胃炎; 网络药理学; 分子对接
Keywords:
Keywords: Jianpiwan chronic gastritis network pharmacology molecular docking
分类号:
R285；R319
DOI:
DOI:10.3969/j.issn.1005-202X.2021.11.019
文献标志码:
A
摘要:
目的：运用网络药理学和分子对接技术，分析健脾丸治疗慢性胃炎的作用机制。方法：通过TCMSP数据平台、化学专业数据库及SwissADME平台筛选出健脾丸的主要成分，通过TCMSP数据库及SwissTargetPrediction平台对主要成分进行靶点预测，通过UniProt数据库获得对应的靶点基因，通过GeneCards数据库获取慢性胃炎的靶点信息，在STRING平台分别构建健脾丸和慢性胃炎的PPI network，导入Cytoscape软件，获取健脾丸治疗慢性胃炎的靶点信息，导入Metascape数据库进行KEGG富集分析，通过PubChem数据库及ChemDraw软件获得健脾丸关键活性成分的3D结构，通过PDB数据库达到已验证的与慢性胃炎相关的BBC3、IL-17A的蛋白结构，导入Autodock Vina软件进行分子对接，将结果导入Pymol软件进行可视化分析。结果：健脾丸治疗慢性胃炎的潜在关键成分主要有黄柏酮、槲皮素、表儿茶素、木犀草素、柚皮素等，可调控88个核心靶点，通过细胞凋亡信号通路、糖尿病并发症中的AGE-RAGE信号通路、C型凝集素受体信号通路等多个信号通路发挥作用。结论：健脾丸通过多个成分、多个靶点、多条通路发挥治疗慢性胃炎的作用。
Abstract:
Abstract: Objective To explore the mechanism of action of Jianpiwan in the treatment of chronic gastritis based on network pharmacology and molecular docking. Methods TCMSP database, Chemistry Database and SwissADME were used for obtaining the main components of Jianpiwan, TCMSP database and SwissTargetPrediction for predicting the potential targets of the main components, UniProt database for determining the corresponding target genes, and GeneCards database for collecting the target information of chronic gastritis. The PPI networks of Jianpiwan and chronic gastritis were constructed by STRING separately, and then input to Cytoscape software for obtaining the core targets of Jianpiwan for the treatment of chronic gastritis, and the obtained targets were input into Metascape database for KEGG enrichment analysis. The 3D structures of the core active components of Jianpiwan were obtained by PubChem database and ChemDraw software. The protein structure of BBC3 and IL-17A which were verified to be related to chronic gastritis by PDB database were input to Autodock Vina software for molecular docking, and the results were input into Pymol software for visualization analysis. Results The core components of Jianpiwan in treating chronic gastritis which mainly included obacunone, quercetin, epicatechin, luteolin, naringenin and etc could regulate 88 core targets and play a role in the treatment for chronic gastritis via apoptosis signaling pathway, AGE-RAGE signaling pathway in diabetic complications, C-type lectin receptor signaling pathway and etc. Conclusion Jianpiwan plays a role in the treatment for chronic gastritis through multi-component, multi-target, multi-pathway.

备注/Memo

备注/Memo:
【收稿日期】2021-08-20 【基金项目】广东省科技计划项目（20190213） 【作者简介】卢启明，硕士，E-mail: 873086928@qq.com 【通信作者】胡小英，硕士，主任中医师，E-mail: huxy67@163.com
更新日期/Last Update: 2021-11-27