Network pharmacology prediction and molecular docking-based strategy to explore the potential mechanism of Ginseng-Schisandra Chinensis decoction against asthma

IF 2.6 3区医学 Q3 CHEMISTRY, MEDICINAL Fitoterapia Pub Date : 2025-01-09 DOI:10.1016/j.fitote.2025.106388

Ting Zhou, Qingqing Li, Kaiyue Zhang, Meng Zhang, Hui Li, Wei Wu

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Abstract

Background

Ginseng-Schisandra chinensis (GSC) decoction has shown good efficacy in the treatment of asthma (AS), but its t mechanism in the treatment of asthma is still not fully understood.

Purpose

This study aims to elucidate the therapeutic mechanism of GSC for AS by identifying the active components of GSC.

Methods

The chemical composition of GSC was analyzed using UHPLC-MS/MS. The network pharmacology method combined with TCMSP and GeneCards database was used to identify potential targets and enriched pathways related to AS treatment. Use AutoDock for molecular docking to evaluate the binding affinity of active ingredients to core targets. Finally, the LPS-induced A549 cell inflammation model was used to evaluate the effect of GSC on the release of inflammatory cytokines.

Results

The main components in GSC, including ginsenosides (Rf, Rd, Rg2, Ro, Rg5, Rh1) and lignans (schisandrin A, B, schisandrol A, B, schisandrin ester A) were identified. Network analysis revealed 139 intersection targets and highlighted STAT3, TNF, EGFR, IL1B, and AKT1 as key targets, with the PI3K/AKT signaling pathway as the main pathway. Experimental results showed that GSC significantly reduced the levels of IL-1β, IL-6 and TNF-α in LPS-induced A549 cells (p < 0.01), indicating its powerful anti-inflammatory effect.

Conclusion

GSC plays a role in treating asthma by targeting STAT3, TNF, IL-1β and AKT1, regulating the PI3K/AKT signaling pathway and inhibiting the release of inflammatory cytokines. These findings provide a basis for the clinical application of GSC.

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网络药理学预测及基于分子对接的策略探讨人参五味子汤抗哮喘的潜在机制。

背景：人参五味子汤对哮喘的治疗效果较好，但其治疗哮喘的机制尚不完全清楚。目的：本研究旨在通过鉴定GSC的有效成分，阐明GSC对AS的治疗机制。方法：采用超高效液相色谱-质谱联用技术对其化学成分进行分析。网络药理学方法结合TCMSP和GeneCards数据库，确定AS治疗相关的潜在靶点和富集通路。利用AutoDock进行分子对接，评估活性成分与核心靶点的结合亲和力。最后，采用lps诱导的A549细胞炎症模型，评价GSC对炎症因子释放的影响。结果：鉴定出人参皂苷（Rf、Rd、Rg2、Ro、Rg5、Rh1）和木脂素（五味子素A、B、五味子素A、B、五味子素酯A）。网络分析发现了139个交叉靶点，并强调STAT3、TNF、EGFR、IL1B和AKT1是关键靶点，其中PI3K/AKT信号通路是主要通路。实验结果显示，GSC可显著降低lps诱导的A549细胞中IL-1β、IL-6和TNF-α的水平（p ）。结论：GSC通过靶向STAT3、TNF、IL-1β和AKT1，调控PI3K/AKT信号通路，抑制炎症因子的释放，发挥治疗哮喘的作用。这些发现为GSC的临床应用提供了依据。

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产品信息

索莱宝

Lipopolysaccharide

来源期刊

Fitoterapia 医学-药学

CiteScore

5.80

自引率

2.90%

发文量

198

审稿时长

1.5 months

期刊介绍： Fitoterapia is a Journal dedicated to medicinal plants and to bioactive natural products of plant origin. It publishes original contributions in seven major areas: 1. Characterization of active ingredients of medicinal plants 2. Development of standardization method for bioactive plant extracts and natural products 3. Identification of bioactivity in plant extracts 4. Identification of targets and mechanism of activity of plant extracts 5. Production and genomic characterization of medicinal plants biomass 6. Chemistry and biochemistry of bioactive natural products of plant origin 7. Critical reviews of the historical, clinical and legal status of medicinal plants, and accounts on topical issues.