Mechanism of Shashen Maidong Decoction in the Treatment of Radiation Pneumonitis Based on Network Pharmacology and Molecular Docking.

IF 2.8 4区 医学 Q2 PHARMACOLOGY & PHARMACY
Qiong Duan, Mingxiao Wang, Zhenting Cui, Ruochen Li, Jianxin Ma
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引用次数: 0

Abstract

Background: Radiation therapy is a crucial method used to treat various tumors, but it can lead to radiation pneumonitis. Shashen Maidong Decoction (SMD) is clinically used to treat radiation pneumonitis, but the exact mechanism remains unclear.

Methods: Herbal components and targets of SMD were obtained from the Traditional Chinese Medicine Systems Pharmacology Database and Analysis Platform (TCMSP), the Encyclopedia of Traditional Chinese Medicine (ETCM), and Swiss Target Prediction platforms. Moreover, disease-related targets were retrieved from the GeneCards database. A Protein-protein Interaction (PPI) network was constructed using the STRING database and analyzed using the Cytoscape software. In addition, Gene Ontology (GO) and Kyoto Encyclopedia of Genes and Genomes (KEGG) enrichment analyses were performed using the DAVID database. Subsequently, the disease-active component-target network and drug-pathway-target network were constructed using Cytoscape. The molecular docking results were validated and visualized using Auto Dock and PyMOL software.

Results: In this study, 115 conserved active ingredients, 316 drug targets, and 355 radiation pneumonitis targets were identified. Among these, 75 targets were identified as intersecting targets. GO enrichment analysis revealed 494 biological processes, 36 cell components, and 59 molecular functions. KEGG analysis uncovered 118 signaling pathways, including the IL-17 signaling pathway, TNF signaling pathway, HIF-1 signaling pathway, etc. The molecular docking results showed the core active ingredients of SMD, including quercetin, kaempferol, beta-carotene, and naringenin, to have strong binding ability with the core targets.

Conclusion: This study preliminarily confirmed that SMD may act on the TNF, IL-17, and HIF-1 signaling pathways to exert its therapeutic effects on radiation pneumonitis by regulating the expression of inflammatory factors.

基于网络药理学与分子对接的沙参脉冬汤治疗放射性肺炎的机制研究。
背景:放射治疗是治疗各种肿瘤的重要方法,但它可导致放射性肺炎。沙参脉冬汤在临床上用于治疗放射性肺炎,但其确切的作用机制尚不清楚。方法:从中药系统药理学数据库和分析平台(TCMSP)、中国中医百科全书(ETCM)和瑞士靶点预测平台获取SMD的草药成分和靶点。此外,从GeneCards数据库中检索疾病相关靶点。使用STRING数据库构建蛋白质-蛋白质相互作用(PPI)网络,并使用Cytoscape软件进行分析。此外,使用DAVID数据库进行基因本体(GO)和京都基因与基因组百科全书(KEGG)富集分析。随后,利用Cytoscape构建了疾病活性组分-靶点网络和药物通路靶点网络。利用Auto Dock和PyMOL软件对分子对接结果进行验证和可视化。结果:本研究共鉴定出保守活性成分115个,药物靶点316个,放射性肺炎靶点355个。其中,75个目标被确定为交叉目标。氧化石墨烯富集分析揭示了494种生物过程、36种细胞成分和59种分子功能。KEGG分析揭示了118条信号通路,包括IL-17信号通路、TNF信号通路、HIF-1信号通路等。分子对接结果表明,SMD的核心活性成分槲皮素、山奈酚、β -胡萝卜素、柚皮素与核心靶点具有较强的结合能力。结论:本研究初步证实SMD可能通过调节炎症因子的表达,作用于TNF、IL-17、HIF-1信号通路,发挥其对放射性肺炎的治疗作用。
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来源期刊
CiteScore
6.30
自引率
0.00%
发文量
302
审稿时长
2 months
期刊介绍: Current Pharmaceutical Design publishes timely in-depth reviews and research articles from leading pharmaceutical researchers in the field, covering all aspects of current research in rational drug design. Each issue is devoted to a single major therapeutic area guest edited by an acknowledged authority in the field. Each thematic issue of Current Pharmaceutical Design covers all subject areas of major importance to modern drug design including: medicinal chemistry, pharmacology, drug targets and disease mechanism.
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