丹参抗脓毒症的潜在机制：网络药理学和 生物信息学分析
Potential Mechanism of Salvia miltiorrhiza against Sepsis: A Network Pharmacology and Bioinformatics Analysis
DOI: 10.12677/acm.2026.1662376, PDF,   
作者: 孙瑛润, 刘梦圆：黑龙江中医药大学研究生院，黑龙江 哈尔滨；王 虹, 刘 凯*：黑龙江中医药大学附属第二医院哈南分院重症康复二科，黑龙江 哈尔滨
关键词: 丹参；脓毒症；网络药理学；加权基因共表达；分子对接；分子动力学模拟；Salvia miltiorrhiza； Sepsis； Network Pharmacology； Weighted Gene Co-Expression Network Analysis (WGCNA)； Molecular Docking； Molecular Dynamics Simulation
摘要: 脓毒症(Sepsis)是一种高发病率、高死亡率的危重疾病，常规疗法存在一定争议。丹参作为传统中草药，具有抗炎、抗凝等作用，但其抗脓毒症的机制尚不明确。本研究整合网络药理学、差异基因分析、加权基因共表达网络分析(WGCNA)、分子对接及分子动力学模拟等技术，系统解析了丹参抗脓毒症的潜在机制。通过公共数据库预测了丹参65种有效成分的116个潜在靶点，并结合GEO数据集和加权基因共表达技术，筛选出795个脓毒症显著上调基因。蛋白–蛋白相互作用分析确定了6个关键靶基因，KEGG和GO富集分析显示这些靶点主要参与异生物质反应、一氧化氮代谢、细胞周期调控等过程。分子对接结果表明，CYP1A1-Tanshinone IIA、CHRNA2-Danshenspiroketallactone、HSP90AA1-Luteolin等六种蛋白质–配体复合物通过氢键稳定结合，分子动力学模拟进一步验证了其结合稳定性。本研究为丹参治疗脓毒症的机制提供了理论依据，并为新药的研究与开发提供了一定的理论基础。
Abstract: Sepsis, a life-threatening condition characterized by high morbidity and mortality, faces ongoing controversies in conventional therapeutic approaches. Danshen (Salvia miltiorrhiza), a traditional Chinese medicinal herb with recognized anti-inflammatory and anticoagulant properties, remains incompletely understood regarding its molecular mechanisms against sepsis. This study systematically investigated the anti-septic mechanisms of Danshen through an integrative strategy combining network pharmacology, differential gene expression analysis, weighted gene co-expression network analysis (WGCNA), molecular docking, and molecular dynamics simulations. Utilizing public pharmacological databases, we identified 65 bioactive compounds in Danshen and predicted 116 potential therapeutic targets. Subsequent integration with GEO datasets and WGCNA revealed 795 significantly upregulated sepsis-associated genes. Protein-protein interaction (PPI) network analysis identified six hub genes, while KEGG and GO enrichment analyses highlighted their predominant involvement in xenobiotic metabolic processes, nitric oxide biosynthesis, and cell cycle regulation. Molecular docking demonstrated stable hydrogen-bond interactions in six critical protein-ligand complexes, notably CYP1A1-Tanshinone IIA, CHRNA2-Danshenspiroketallactone and HSP90AA1-Luteolin. Molecular dynamics simulations further validated the structural stability of these complexes. These findings elucidate the multi-target pharmacological mechanisms underlying Danshen’s anti-septic effects and provide a theoretical foundation for developing novel therapeutic agents.
文章引用：孙瑛润, 刘梦圆, 王虹, 刘凯. 丹参抗脓毒症的潜在机制：网络药理学和 生物信息学分析[J]. 临床医学进展, 2026, 16(6): 1621-1636. https://doi.org/10.12677/acm.2026.1662376

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