基于网络药理学和分子对接技术分析宣痹汤治疗基孔肯雅热关节痛作用机制
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R285;R96

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国家自然科学基金青年科学基金项目(82504998);佛山市“十四五”高水平医学重点专科基金


Analyzing the Mechanism of Xuanbi Decoction in Treating Chikungunya Arthralgia Based on Network Pharmacology and Molecular Docking Technology
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    摘要:

    目的:利用网络药理学和分子对接技术研究宣痹汤治疗基孔肯雅热关节痛的潜在作用机制。方法: 采用中药系统药理学数据库与分析平台(TCMSP)、中医百科全书(ETCM) 数据库筛选宣痹汤的活性成分及 作用靶点,从GeneCards、OMIM及DisGenet数据库检索基孔肯雅热关节痛相关靶点。利用STRING数据库构建 交集靶点的蛋白质-蛋白质相互作用(PPI) 网络,预测核心靶点。采用Metascape数据库对交集靶点进行GO生 物功能注释及KEGG通路富集分析。最后利用AutoDock Tools进行活性成分与核心靶点的分子对接验证。结果: 宣痹汤的主要成分74个,潜在作用靶点263个,基孔肯雅热关节痛疾病靶点681个,两者交集靶点30个。宣痹 汤治疗基孔肯雅热关节痛的潜在活性成分主要为槲皮素、汉黄芩素、木犀草素、山奈酚、黄芩素、豆甾醇等, 核心靶点包括MAPK14、RELA、PTGS2、TNF、IL-6等。GO分析结果显示,生物过程488项、细胞组分8项、 分子功能29项;KEGG通路富集在AGE-RAGE信号通路、IL-17信号通路、TNF信号通路等。分子对接显示, 主要活性成分与核心靶点具有较强的结合活性。结论:宣痹汤治疗基孔肯雅热关节痛的作用机制可能是槲皮 素、汉黄芩素、木犀草素等多成分,作用于MAPK14、RELA、PTGS2等多靶点,调控AGE-RAGE、IL-17、 TNF信号通路等多通路发挥作用。

    Abstract:

    Abstract: Objective: To investigate the potential mechanism of Xuanbi Decoction in treating chikungunya arthralgia using network pharmacology and molecular docking technology. Methods: Active ingredients and target genes of Xuanbi Decoction were screened using the Traditional Chinese Medicine Systems Pharmacology Database and Analysis Platform (TCMSP) and the Encyclopedia of Traditional Chinese Medicine (ETCM) database. Disease-related targets for chikungunya arthralgia were retrieved from GeneCards, OMIM, and DisGeNET databases. The STRING database was used to construct a protein-protein interaction (PPI) network of intersecting targets to predict core targets. The Metascape database was employed for Gene Ontology (GO) biological function annotation and Kyoto Encyclopedia of Genes and Genomes (KEGG) pathway enrichment analysis of intersecting targets. Finally, molecular docking validation of active ingredients and core targets was performed using AutoDock Tools. Results: Xuanbi Decoction contained 74 main components and 263 potential target genes. There were 681 disease-related targets for chikungunya arthralgia, with 30 intersecting targets identified. The potential active components of Xuanbi Decoction for treating chikungunya arthralgia mainly included quercetin,wogonin,luteolin,kaempferol,baicalein,and stigmasterol. Core targets included MAPK14, RELA, PTGS2, TNF, and IL-6. The GO analysis results comprised 488 biological processes,8 cellular components,and 29 molecular functions. KEGG pathway enrichment was primarily observed in the AGE-RAGE signaling pathway,IL-17 signaling pathway,TNF signaling pathway,and others. Molecular docking demonstrated strong binding activity between the main active components and core targets. Conclusion: The mechanism of Xuanbi Decoction in treating chikungunya arthralgia may involve multiple components, such as quercetin, wogonin, and luteolin, acting on multiple targets including MAPK14, RELA, and PTGS2, and regulating multiple pathways such as the AGE-RAGE,IL-17,and TNF signaling pathways.

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曾璇,周天恩,莫介荣,姜骏.基于网络药理学和分子对接技术分析宣痹汤治疗基孔肯雅热关节痛作用机制[J].新中医,2026,58(6):168-175

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  • 在线发布日期: 2026-03-31
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