[1]黎丽群,钟焕英,刘园园,等.基于网络药理学和分子对接方法探讨泻白清热化湿汤治疗COVID-19作用机制[J].西部中医药,2026,39(09):83-88.[doi:10.12174/j.issn.2096-9600.2026.09.17]
　LI Liqun,ZHONG Huanying,LIU Yuanyuan,et al.Exploring the Mechanism of Xiebai Qingre Huashi Decoction in the Treatment of COVID-19 Based on Network Pharmacology and Molecular Docking[J].Western Journal of Traditional Chinese Medicine,2026,39(09):83-88.[doi:10.12174/j.issn.2096-9600.2026.09.17]
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基于网络药理学和分子对接方法探讨泻白清热化湿汤治疗COVID-19作用机制()

《西部中医药》[ISSN:2096-9600/CN:62-1204/R]

卷:
39
期数:
2026年09期
页码:
83-88
栏目:
二次研究
出版日期:
2026-09-07

文章信息/Info

Title:
Exploring the Mechanism of Xiebai Qingre Huashi Decoction in the Treatment of COVID-19 Based on Network Pharmacology and Molecular Docking
作者:
黎丽群1, 钟焕英2, 刘园园1, 刘礼剑1, 刘倩1, 谭金晶1, 谢胜1
1.广西中医药大学第一附属医院，广西 南宁 530001
2.广西中医药大学研究生学院，广西 南宁 530001
Author(s):
LI Liqun1, ZHONG Huanying2, LIU Yuanyuan1, LIU Lijian1, LIU Qian1, TAN Jinjing1, XIE Sheng1
1.The First Affiliated Hospital of Guangxi University of Chinese Medicine, Nanning 530001, China
2.Graduate School of Guangxi University of Chinese Medicine, Nanning 530001, China
关键词:
新型冠状病毒肺炎; 泻白清热化湿汤; 网络药理学; 作用机制
Keywords:
COVID-19; Decoction; network pharmacology; mechanism
分类号:
R254.3
DOI:
10.12174/j.issn.2096-9600.2026.09.17
文献标志码:
A
摘要:
目的挖掘泻白清热化湿汤的主要活性成分及其靶标，分析靶标与新型冠状病毒肺炎（corona virus disease 2019，COVID-19）之间的关联性，探讨泻白清热化湿汤多成分、多通路、多靶标治疗COVID-19的作用机制。 方法从中医药百科全书（the encyclopedia of traditional Chinese medicine， ETCM）、生物信息学分析传统中药分子机制的工具（bioinformatics analysis tool for molecular mechANism of traditional Chinese Medicine， BATMAN-TCM）数据库检索该方中药的化学成分及靶标信息。采用Cytoscape软件构建网络和可视化分析，应用STRING、RStudio软件进行靶标功能富集分析，应用AutodockTools、PyMol进行分子对接和可视化分析。 结果泻白清热化湿汤共13味中药，活性化合物173个，化合物预测靶点502个，化合物和疾病相关共同靶点140个，其中泻白清热化湿汤治疗COVID-19的关键基因为蛋白激酶Bα（akt serine/threonine kinase 1，AKT1）、肿瘤蛋白p53（tumor protein p53，TP53）、肿瘤坏死因子（tumor necrosis factor，TNF）、白细胞介素6（interleukin-6，IL-6）和IL-1β。富集分析提示泻白清热化湿汤通过多通路、多靶点治疗COVID-19，其中包括氧化磷酸化、神经变性途径－多种疾病、HIF-1信号通路等。分子对接结果表明泻白清热化湿汤中活性化合物Eupatoriopicrin与TNF、IL-6、IL-1β；Luteolin和AKT1；Syringic acid和TP53具有较高结合能力。 结论泻白清热化湿汤是基于多种中药活性成分、多靶点、多功能和多通路发挥治疗COVID-19的作用。
Abstract:
ObjectiveTo identify the primary active constituents of Xiebai Qingre Huashi Decoction and their corresponding targets, to analyze the correlations between these targets and corona virus disease 2019 (COVID-19), and to investigate the multi-component, multi-pathway, and multi-target therapeutic mechanisms of this decoction in the treatment of COVID-19. MethodsThe chemical components and target information of the herbs in this formula were retrieved from the Encyclopedia of Traditional Chinese Medicine (ETCM) and the Bioinformatics Analysis Tool for Molecular mechANism of Traditional Chinese Medicine (BATMAN-TCM) databases. Cytoscape software was employed to construct networks and perform visualization analysis. STRING and RStudio were used for target functional enrichment analysis. Molecular docking and visualization analysis were conducted using AutodockTools and PyMol, respectively. Results Xiebai Qingre Huashi Decoction is composed of 13 herbal medicines, containing 173 active compounds, which yielded 502 compound-predicted targets. A total of 140 common targets were identified between the compounds and the disease. Among these, the key genes of Xiebai Qingre Huashi Decoction in the treatment of COVID-19 were identified as AKT serine/threonine kinase 1 (AKT1), tumor protein p53 (TP53), tumor necrosis factor (TNF), interleukin-6 (IL-6), and IL-1β. Enrichment analysis indicated that Xiebai Qingre Huashi Decoction exerts therapeutic effects against COVID-19 through multiple pathways and multiple targets, involving oxidative phosphorylation, neurodegenerative pathways-multiple diseases, and the HIF-1 signaling pathway, among others. Molecular docking results demons-trated that the active compounds in Xiebai Qingre Huashi Decoction exhibited high binding affinities with their respective targets: Eupatoriopicrin with TNF, IL-6, and IL-1β; Luteolin with AKT1; and Syringic acid with TP53. Conclusion Xiebai Qingre Huashi Decoction exerts its therapeutic effects against COVID-19 through multiple active components, multiple targets, multiple functions, and multiple pathways.

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备注/Memo

备注/Memo:
国家中医药管理局新型冠状病毒肺炎中医药应急专项课题（2020ZYLCYJ05-10，2022ZYLCYJ03-2）；中药国家重点实验室开放课题（CBCM2022104）；广西岐黄学者培养项目（2022015-003-01）。黎丽群（1989—），女，硕士学位，助理研究员。研究方向：脾胃四时调五脏防治疾病应用研究。
更新日期/Last Update: 2026-09-15