基于网络药理学和分子对接探讨血府逐瘀汤治疗心肌梗死的作用机制
[Mechanism of Xuefu Zhuyu Decoction in treatment of myocardial infarction based on network pharmacology and molecular docking].
作者信息
Lin Jian-Guo, Yao Kui-Wu, Wang Qing-Qing, Hua Xin
机构信息
Guang'anmen Hospital,China Academy of Chinese Medical Sciences Beijing 100053,China.
出版信息
Zhongguo Zhong Yao Za Zhi. 2021 Feb;46(4):885-893. doi: 10.19540/j.cnki.cjcmm.20201106.402.
To explore the action mechanism of Xuefu Zhuyu Decoction in treating myocardial infarction based on network pharmaco-logy and molecular docking. Active components and corresponding targets of Xuefu Zhuyu Decoction were obtained through Traditional Chinese Medicine Systems Pharmacology Database(TCMSP), and related targets of myocardial infarction were obtained through GeneCards, DisGeNET, and OMIM databases. Then the intersection targets were obtained by integrating the drug targets and disease targets. The "active component-target" network was constructed by Cytoscape software, and protein-protein interaction(PPI) network was drawn using STRING platform. Protein cluster analysis was carried out using MCODE. GO enrichment analysis and KEGG pathway analysis were carried out using DAVID database and ClueGO, and molecular docking was carried out using Autodock Vina and Pymol. Finally, 226 active components of Xuefu Zhuyu Decoction were obtained, 257 corresponding targets, 1 340 targets of myocardial infarction, and 109 drug and disease intersection targets were obtained. From GO enrichment analysis, 208 biological process terms, 38 molecular function terms, and 33 cellular component terms were obtained. From KEGG pathway analysis, NF-κB signaling pathway, IL-17 signaling pathway, HIF-1 signaling pathway, and other related pathways were obtained. The molecular docking results showed that the main active components(quercetin, kaempferol, β-sitosterol, luteolin, stigmasterol and baicalein) of Xuefu Zhuyu Decoction in the treatment of myocardial infarction had good binding properties with the core proteins IL6, ALB, VEGFA, TNF, MAPK3 and CASP3. The results suggested that Xuefu Zhuyu Decoction may play a role in the treatment of myocardial infarction by reducing the inflammatory response, reducing oxidative stress, inhibiting cell apoptosis, and promoting angiogenesis.
基于网络药理学和分子对接探讨血府逐瘀汤治疗心肌梗死的作用机制。通过中药系统药理学数据库(TCMSP)获取血府逐瘀汤的活性成分及相应靶点,通过GeneCards、DisGeNET和OMIM数据库获取心肌梗死的相关靶点。然后整合药物靶点和疾病靶点得到交集靶点。利用Cytoscape软件构建“活性成分-靶点”网络,使用STRING平台绘制蛋白质-蛋白质相互作用(PPI)网络。使用MCODE进行蛋白质聚类分析。使用DAVID数据库和ClueGO进行GO富集分析和KEGG通路分析,使用Autodock Vina和Pymol进行分子对接。最终,获得血府逐瘀汤活性成分226个,相应靶点257个,心肌梗死靶点1340个,药物与疾病交集靶点109个。通过GO富集分析,获得208个生物学过程术语、38个分子功能术语和33个细胞组成术语。通过KEGG通路分析,获得NF-κB信号通路、IL-17信号通路、HIF-1信号通路等相关通路。分子对接结果表明,血府逐瘀汤治疗心肌梗死的主要活性成分(槲皮素、山柰酚、β-谷甾醇、木犀草素、豆甾醇和黄芩苷)与核心蛋白IL6、ALB、VEGFA、TNF、MAPK3和CASP3具有良好的结合特性。结果提示,血府逐瘀汤可能通过减轻炎症反应、降低氧化应激、抑制细胞凋亡和促进血管生成发挥治疗心肌梗死的作用。