Active Components and Potential Molecular Mechanisms of Panax Notoginseng in Alleviating Intestinal Ischemia/Reperfusion-induced Acute Lung Injury: A Study Integrating UHPLC-MS/MS, Network Pharmacology, and Molecular Docking.
肠道缺血/再灌注（I/R）诱导的急性肺损伤（ALI）是急腹症手术后死亡和致残的关键因素。三七（Panax notoginseng，PN）对肠道I/R诱导的ALI具有显著的缓解作用。本研究旨在采用超高效液相色谱-质谱联用（UHPLC-MS/MS）、网络药理学和分子对接方法，探究三七缓解肠道I/R诱导的ALI的主要活性成分及其分子机制。采用UHPLC-MS/MS鉴定三七的化学成分，并利用Swiss Target Prediction数据库预测这些化合物的潜在靶点。随后，利用Cytoscape 3.7.2构建药物-成分-靶点相互作用网络。通过GeneCards和OMIM数据库检测与肠道I/R诱导的ALI相关的靶点。分析药物与疾病之间的交叉靶点，并通过STRING数据库建立PPI网络。对重叠靶点进行GO和KEGG富集分析。通过分子对接验证核心生物活性物质与关键蛋白之间的相互作用。UHPLC-MS/MS分析鉴定了三七中71种主要化学成分。蛋白-蛋白相互作用（PPI）网络分析显示，TNF、IL-6、AKT1和IL-1β是互作程度最高的核心靶点。GO分析显示，在对异源物质刺激的反应、基因表达的正调控和炎症反应等生物学过程中存在显著富集。根据KEGG通路分析，显著信号通路包括PI3K-Akt、TNF和HIF-1。通过分子对接确认了L-色氨酸、槲皮素、腺苷、亚麻酸乙酯和Bryodulcosigenin与核心靶点TNF、IL-6、AKT1、IL-1β和GAPDH的稳定结合构象。本计算研究为解析传统药物的复杂机制提供了系统性框架。我们的分析提出，三七通过“多成分、多靶点、多通路”机制缓解肠道I/R诱导的ALI。研究结果可作为强有力的假设生成资源，为未来实验验证提供精确的候选成分和通路。本研究预测了三七治疗肠道I/R诱导的ALI的有效成分及其潜在分子机制，为未来实验验证和临床应用奠定了理论基础。
Intestinal ischemia/reperfusion (I/R)-induced acute lung injury (ALI) is a key contributing factor to mortality and disability following surgery for acute abdominal emergencies. Panax notoginseng (PN) exerts a significant alleviating effect on intestinal I/R-induced ALI. The objective of this study is to use Ultra-high performance liquid chromatography-Mass spectrometry (UHPLC-MS/MS), network pharmacology, and molecular docking methods to investigate the main active components of PN in alleviating intestinal I/R-induced ALI and their molecular mechanisms. The chemical compositions of PN were identified using UHPLC-MS/MS, and potential targets for these compounds were predicted using the Swiss Target Prediction database. Subsequently, Cytoscape 3.7.2 was utilized to design a network that demonstrates the interactions of drugs, components, and targets. Targets associated with intestinal I/R-induced ALI were detected using the GeneCards and OMIM databases. Cross-- targets between the drug and the disease were analyzed, and a PPI network was established via the STRING database. The targets that overlap were subjected to GO and KEGG enrichment analyses. The interactions between core bioactive substances and key proteins were validated through molecular docking. UHPLC-MS/MS analysis identified 71 major chemical constituents in PN. Protein- protein interactions (PPI) network analysis revealed that TNF, IL-6, AKT1, and IL-1β were the most highly interconnected hub targets. The GO analysis revealed a notable enrichment in biological processes such as response to xenobiotic stimulus, positive regulation of gene expression, and inflammatory response. According to the KEGG pathway analysis, significant signaling pathways include PI3K-Akt, TNF, and HIF-1. The stable binding conformations of L-Tryptophan, Quercetin, Adenosine, Linolenic acid ethyl ester, and Bryodulcosigenin with core targets TNF, IL-6, AKT1, IL-1β, and GAPDH were confirmed through molecular docking. This computational study provides a systematic framework for deciphering the complex mechanisms of traditional medicines. Our analysis proposes that PN alleviates intestinal I/R-induced ALI through a "multi-component, multi-target, multi-pathway" mechanism. The findings serve as a robust hypothesis-generating resource, offering precise candidates and pathways for future experimental validation. This research predicts the effective components of PN and their potential molecular mechanisms in treating intestinal I/R-induced ALI, laying a theoretical groundwork for future experimental confirmation and clinical application.
Yilong Zhao, Kaixiang Ren, Chenguang Ding, Guangjian Zhang, Mei Yang. Active Components and Potential Molecular Mechanisms of Panax Notoginseng in Alleviating Intestinal Ischemia/Reperfusion-induced Acute Lung Injury: A Study Integrating UHPLC-MS/MS, Network Pharmacology, and Molecular Docking.. Current medicinal chemistry. 2026; doi:10.2174/0109298673439125260413202655.
Yilong Zhao, Kaixiang Ren, Chenguang Ding, Guangjian Zhang, Mei Yang (2026). Active Components and Potential Molecular Mechanisms of Panax Notoginseng in Alleviating Intestinal Ischemia/Reperfusion-induced Acute Lung Injury: A Study Integrating UHPLC-MS/MS, Network Pharmacology, and Molecular Docking.. Current medicinal chemistry. https://doi.org/10.2174/0109298673439125260413202655
Yilong Zhao, Kaixiang Ren, Chenguang Ding, Guangjian Zhang, Mei Yang. Active Components and Potential Molecular Mechanisms of Panax Notoginseng in Alleviating Intestinal Ischemia/Reperfusion-induced Acute Lung Injury: A Study Integrating UHPLC-MS/MS, Network Pharmacology, and Molecular Docking.[J]. Current medicinal chemistry, 2026 doi:10.2174/0109298673439125260413202655.
翻译全文 · AI 文献问答 · PDF 原文下载 · 引用导出