基于网络药理学和分子对接技术探讨苇茎汤治疗重症肺炎作用机制

贾茗棪; 谢凯; 王海峰

doi:10.16153/j.1002-7777.20240511

中国药事 >

2024 , Vol. 38 >Issue 11: 1301 - 1312

DOI: https://doi.org/10.16153/j.1002-7777.20240511

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基于网络药理学和分子对接技术探讨苇茎汤治疗重症肺炎作用机制

贾茗棪 ,
谢凯 ,
王海峰

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1.河南中医药大学第一附属医院,郑州 450000;
2.河南中医药大学第一临床医学院,郑州 450000;
3.呼吸疾病中医药防治省部共建协同创新中心,郑州 450046

贾茗棪 E-mail：jmyhhxx88@163.com

王海峰 Tel：（0371）66221840;E-mail：wangh_f@126.com

收稿日期: 2024-06-27

网络出版日期: 2025-02-05

基金资助

国家自然科学基金项目（编号 81774222,82074411）; 河南省中医药科学研究重大专项（编号 20-21ZYZD04）; 河南省高校科技创新团队支持计划（编号 22IRTSTHN029）

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Investigating the Mechanism of Action of Weijing Decoction in the Treatment of Severe Pneumonia based on Network Pharmacology and Molecular Docking Technology

Jia Mingyan ,
Xie Kai ,
Wang Haifeng

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1. The First Affiliated Hospital of Henan University of CM, Zhengzhou 450000, China;
2. The First Clinical Medical College of Henan University of CM, Zhengzhou 450000, China;
3. Collaborative Innovation Center for Chinese Medicine and Respiratory Diseases Co-constructed by Henan Province & Education Ministry of China, Zhengzhou 450046, China;

Received date: 2024-06-27

Online published: 2025-02-05

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摘要

目的: 通过网络药理学探究苇茎汤治疗重症肺炎的潜在作用机制。方法: 使用中药系统药理学数据库与分析平台（TCMSP）、Uniprot数据库筛选苇茎汤药物活性成分及作用靶点,运用Cytoscape构建“中药-活性成分-靶点”网络图。在人类基因组数据库（GeneCards）数据库中搜索重症肺炎的疾病靶点,与苇茎汤药物活性靶点取交集得药物治疗的潜在靶标。借助String数据库及Cytoscape软件构建蛋白间相互作用网络,筛选出核心靶点。运用R软件进行交集靶点的基因主体（GO）及京都基因与基因组百科全书（KEGG）富集分析。将筛选出的关键靶基因和活性成分利用 AutoDock 软件进行分子对接,选择最佳结合靶标进行分子对接。结果: 苇茎汤共有23个活性成分,40个药物活性靶点,重症肺炎靶点有2558个。将药物-疾病靶点取交集,共有20个交集靶点,其中PTGS2、BCL2、BAX、CASP9、CASP3、CASP8等为核心交集靶点。GO和KEGG富集分析结果显示苇茎汤治疗重症肺炎主要与炎症、免疫、代谢有关。分子对接结果表明,苇茎汤的关键成分与目的基因CASP3、PTGS2具有良好的结合性。结论: 苇茎汤可能通过缓解炎症免疫反应、减轻细胞凋亡及氧化应激反应等治疗重症肺炎。

关键词： 苇茎汤; 重症肺炎; 网络药理学; 分子对接

本文引用格式

贾茗棪 , 谢凯 , 王海峰 . 基于网络药理学和分子对接技术探讨苇茎汤治疗重症肺炎作用机制[J]. 中国药事, 2024 , 38(11) : 1301 -1312 . DOI: 10.16153/j.1002-7777.20240511

Abstract

Objective: To investigate the potential mechanism of action of Weijing Decoction in the treatment of severe pneumonia by network pharmacology. Methods: TCMSP and Uniprot databases were used to screen the active ingredients and targets of Weijing Decoction, and Cytoscape was used to construct a "Traditional Chinese Medicine-Active Ingredients-Target" network diagram. The disease targets of severe pneumonia were searched in the GeneCards database, and potential targets for drug treatment were obtained by intersecting with the active targets of Weijing Decoction. The protein-protein interaction networks were builded by using String database and Cytoscape software, then core targets were screened out. Enrichment analysis of Gene Ontology (GO) and Kyoto Encyclopedia of Gene and Genomes (KEGG) of intersection targets were performed by useing R software. AutoDock software was used to perform molecular docking on the selected key target genes and active ingredients, and the best binding target for molecular docking was selected. Results: There were a total of 23 active ingredients, 40 drug active targets, and 2558 targets for severe pneumonia in Weijing Decoction. Intersecting drug disease targets, there were a total of 20 intersecting targets, among which PTGS2, BCL2, BAX, CASP9, CASP3, CASP8, etc. were the core intersecting targets. The GO and KEGG enrichment analysis results showed that the treatment of severe pneumonia with Weijing Decoction was mainly related to inflammation, immunity, and metabolism. The molecular docking results indicated that the key components of Weijing Decoction had good binding affinity with the target genes CASP3 and PTGS2. Conclusion: Weijing Decoction may treat severe pneumonia by alleviating inflammatory immune response, reducing cell apoptosis and oxidative stress response

Key words： Weijing Decoction; severe pneumonia; network pharmacology; molecular docking

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