| 摘要: |
| 【】目的 基于网络药理学与分子对接方式探讨血府逐瘀汤治疗创伤性脑损伤的作用靶点和分子机制。方法 2024年11月－12月,从中药系统药理学数据库与分析平台检索血府逐瘀汤的活性成分并应用GeneCards数据库获取创伤性脑损伤靶点和血府逐瘀汤治疗创伤性脑损伤的交集靶点。采用STRING平台构建蛋白互作网络信息,Cytoscape 3.10.2软件进行网络信息拓扑计算筛选核心靶点与核心成分,利用Metascape平台进行基因本体功能富集分析以及京都基因和基因组数据库通路富集分析,导入Python 3.8软件绘制气泡图。用AutoDock 1.5.6软件进行分子对接,预测核心成分和核心靶点的结合性能。结果 筛选出血府逐瘀汤治疗创伤性脑损伤的交集靶点33个。核心成分为槲皮素、木犀草素、β-谷甾醇、山柰酚、黄芩素。核心蛋白为BCL2、AKT1、JUN、CASP3、MMP9,均富集于MAPK 信号通路、PI3K-Akt 信号通路、TNF 信号通路、糖尿病并发症中的 AGE-RAGE 信号通路、液体剪切应力与动脉粥样硬化的HIF-1 信号通路、凋亡IL-17 信号通路、脂质与动脉粥样硬化及炎症性肠病信号通路。研究表明,β-谷甾醇、槲皮素、黄芩素、山柰酚和木犀草素与 AKT 的组合以及β-谷甾醇和黄芩素与 BCL 的组合分子对接结合潜能均在 -5.0 Kcal/mol以下。结论 血府逐瘀汤可能通过调控创伤性脑损伤中MAPK 信号通路、PI3K-Akt 信号通路、TNF 信号通路等对接炎症性肠病的BCL2、AKT1、JUN、CASP3、MMP9关键蛋白靶点,发挥其抗炎、抗凋亡,改善氧化应激、促进血脑屏障修复、调节免疫反应等多靶点协同潜能,从而达到创伤性脑损伤的治疗作用。 |
| 关键词: 创伤性脑损伤 血府逐瘀汤 网络药理学 分子对接 作用机制 |
| DOI： |
| 分类号: |
| 基金项目:广西科技计划项目(编号:桂科 AD22035052)；广西卫健委计划课题(编号:S2020004) |
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| Wu Xian1.2, Xu Jiaxuan1, Luo Ke1.2, Tang Rixin1, Ban Zhihong1, Tang Huamin1Emergency Department, International Zhuang Medicine Hospital Affiliated to Guangxi University of Chinese Medicine (Nanning 530001)? 2. Graduate School, Guangxi University of Chinese Medicine (Nanning 530201)? Phone: 15607718824 |
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吴显
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Guangxi International Zhuang Medical Hospital
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| Abstract: |
| Objective: Exploring the targets and molecular mechanisms of Xuefu Zhuyu Tang in treating traumatic brain injury based on network pharmacology and molecular docking.Methods From November to December 2024, the active ingredients of Xuefu Zhuyu Tang were retrieved from the Traditional Chinese Medicine System Pharmacology Database and Analysis Platform, and the intersection targets of traumatic brain injury targets and Xuefu Zhuyu Tang treatment for traumatic brain injury were obtained using the GeneCards database. The STRING platform was used to construct protein interaction network information, and Cytoscape 3.10.2 software was used for network information topology calculation to screen core targets and components. Metascape platform was used for gene ontology functional enrichment analysis and Kyoto gene and genome database pathway enrichment analysis, and Python 3.8 software was imported to draw bubble plots. Perform molecular docking using AutoDock 1.5.6 software to predict the binding performance between core components and core targets.Results Select 33 intersecting targets for the treatment of traumatic brain injury with Xuefuzhuyu Tang. The core components are quercetin, luteolin, β - sitosterol, kaempferol, and baicalein. The core proteins are BCL2, AKT1, JUN, CASP3, MMP9, which are rich in MAPK signaling pathway, PI3K-Akt signaling pathway, TNF signaling pathway, AGE-RAGE signaling pathway in diabetes complications, HIF-1 signaling pathway in fluid shear stress and atherosclerosis, apoptotic IL-17 signaling pathway, lipid and atherosclerosis, and inflammatory bowel disease signaling pathway. Research has shown that the molecular docking binding potentials of combinations of β - sitosterol, quercetin, baicalein, kaempferol, and luteolin with AKT, as well as combinations of β - sitosterol and baicalein with BCL, are all below -5.0 Kcal/mol.Conclusion Xuefu Zhuyu Tang may achieve therapeutic effects on traumatic brain injury by regulating key protein targets such as BCL2, AKT1, JUN, CASP3, and MMP9 in inflammatory bowel disease through the MAPK signaling pathway, PI3K Akt signaling pathway, TNF signaling pathway, etc., exerting its synergistic potential in anti-inflammatory, anti apoptotic, improving oxidative stress, promoting blood-brain barrier repair, and regulating immune response. |
| Key words: Traumatic brain injury Xuefu Zhuyu Decoction Network pharmacology Molecular docking Mechanism of Action |
