摘要
目的:通过网络药理学与分子对接研究三黄石膏汤治疗流感的潜在作用机制,为后续研究提供理论基础。方法:通过TCMSP数据库筛选三黄石膏汤活性成分及活性靶点;在GeneCards数据库中以“Influenza”为关键词筛选流感相关的靶点,将这些靶点与三黄石膏汤的靶点映射,筛选出三黄石膏汤治疗流感的共同靶点;使用Cytoscape 3.9.1软件,构建“中药-化合物-靶点-疾病”网络图;将共同基因导入STRING数据库中,构建蛋白互作网络图;综合上述两个网络图筛选出三黄石膏汤治疗流感的核心靶点;使用DAVID数据库对这些靶点进行GO功能分析和KEGG通路富集分析;利用AutoDockTools-1.5.7软件对核心靶点和三黄石膏汤活性成分进行分子对接。结果:筛选得到三黄石膏汤活性成分127个,对应靶点406个,三黄石膏汤与流感交集靶点176个。GO功能富集分析显示三黄石膏汤治疗流感可涉及594个生物学过程、72种分子功能、126种细胞学功能。KEGG富集分析得到168条相关信号通路。分子对接结果显示,槲皮素、山柰酚、β-谷甾醇与AKT1、MAPK1、TNF、IL-6等靶点具有结合潜力。结论:三黄石膏汤可能通过槲皮素、β-谷甾醇、山柰酚等活性成分作用于AKT1、MAPK1、TNF、IL-6等靶点,通过IL-17信号通路、TNF信号通路和甲型流感信号通路等发挥抗流感和抗病毒作用。
Objective:The potential mechanism of Sanhuang Shigao Decoction in treatment with influenza was investigated through network pharmacology and molecular docking analysis,aiming to provide a theoretical basis for subsequent research.Methods:The TCMSP database was used to screen the active ingredients and targets of Sanhuang Shigao Decoction.Influenza-related targets were screened by using“Influenza”as a keyword for searching in the GeneCards database.These Influenza-related targets were further mapped to the Sanhuang Shigao Decoction-related targets.Thus,the common targets for treatment of influenza by Sanhuang Shigao Decoction were identified.Cytoscape 3.9.1 was used to construct the“herb-compound-target-disease”network.The common genes were imported into the STRING database to construct a protein-protein interaction network.GO functional analysis and KEGG pathway enrichment analysis were performed using the DAVID database.AutoDockTools-1.5.7 was used to perform molecular docking of the core targets and key ingredients.Results:127 active compounds with good drug-like properties of Sanhuang Shigao Decoction,and 406 corresponding targets were screened,and 176 intersection targets between Sanhuang Shigao Decoction and influenza were screened.GO enrichment analysis showed that the treatment of influenza with Sanhuang Shigao Decoction may link to 594 biological processes,72 molecular functions,and 126 cellular functions.KEGG enrichment analysis identified 168 related signaling pathways.Molecular docking results showed that quercetin,kaempferol,andβ-sitosterol had strong binding characteristics with AKT1,MAPK1,TNF,and IL-6.Conclusion:By acting on targets such as AKT1,MAPK1,TNF,and IL-6 via active compounds like quercetin,β-sitosterol,and hesperetin,Sanhuang Shigao Decoction exerts its anti-influenza and antiviral effects through regulating the signaling pathways such as IL-17 signaling pathway,TNF signaling pathway,and influenza A signaling pathway.
作者
郑晓珊
曾加
吴倩
吴义翔
赖官喜
肖育刚
邵红伟
刘松
Zheng Xiaoshan;Zeng Jia;Wu Qian;Wu Yixiang;Lai Guanxi;Xiao Yugang;Shao Hongwei;Liu Song(School of Pharmacy,School of Clinical Pharmacy(School of Integrated Pharmacy),Guangdong Pharmaceutical University,Guangzhou 510006,China;School of Life Sciences,Beijing University of Chinese Medicine,Beijing 100029,China;School of Life Sciences and Biopharmaceutics,Guangdong Pharmaceutical University,Guangzhou 510006,China)
出处
《亚太传统医药》
2024年第7期178-185,共8页
Asia-Pacific Traditional Medicine
基金
广东药科大学大学生创新创业项目(202310573086,202310573027,202210573041)
广东省教育科学规划课题项目(高等教育专项)(2022 gXJK221)
广东省医疗服务与保障能力提升项目[国家临床重点专科建设(临床药学)项目](Z155080000004)。
关键词
三黄石膏汤
流感
网络药理学
分子对接
Sanhuang Shigao Decoction
Influenza
Network Pharmacology
Molecular Docking
