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网络药理学和分子对接阐明镇肝熄风丸治疗脊髓损伤的机制:综述。

Elucidation of the mechanism of Zhenbao pills for the treatment of spinal cord injury by network pharmacology and molecular docking: A review.

机构信息

Department of Orthopedics, Shanxi Bethune Hospital, Shanxi Academy of Medical Sciences, Third Hospital of Shanxi Medical University, Tongji Shanxi Hospital, Taiyuan, Shanxi, China.

First Clinical Medical College, Shanxi University of Chinese Medicine, Jinzhong, Shanxi, China.

出版信息

Medicine (Baltimore). 2024 Feb 16;103(7):e36970. doi: 10.1097/MD.0000000000036970.

Abstract

To explore the mechanism of the Zhenbao pill (ZBP) in treating spinal cord injury (SCI). The TCMSP Database, HERB Database and literature search were used to screen the effective ingredients and targets of ZBP; SCI-related genes were searched in GeneCards, OMIM, PharmGkb, TTD and DrugBank databases; the potential targets of ZBP for treating SCI were predicted and Venn diagrams were drawn, and the "herb-ingredient-target" network was constructed by Cytoscape software. The PPI network was constructed by STRING software, and the core targets were screened by cytoNCA plug-in; GO enrichment and KEGG pathway analysis were performed on the predicted targets using the DAVID Platform, and visualized with the Microbiology Network Platform. The molecular docking between the key ingredients and the core target was carried out by AutoDockVina software. 391 active ingredients and 836 action targets were obtained from ZBP and there are 1557 SCI related genes in 5 disease databases. The top 5 active ingredients were Quercetin, Camptothecin, Kaempferol, Ethyl iso-allocholate, and Ethyl linoleate, and 5 core genes were SRC, CTNNB1, TP53, AKT1, and STAT3. GO enrichment analysis showed that the core targets were involved in 1206 biological processes, 120 cellular components and 160 molecular functions; KEGG enrichment analysis showed that the core targets involved 183 pathways, including PI3K-Akt signaling pathway and other signaling pathways. Molecular docking indicated that CTNNB1, SRC, TP53, AKT1 and STAT3 showed good binding ability with the active ingredients quercetin, kaempferol and ethyl isobutyric acid. ZBP improves SCI through multi-components, multi-targets and multi-pathways.

摘要

探讨振宝丸(ZBP)治疗脊髓损伤(SCI)的作用机制。运用 TCMSP 数据库、HERB 数据库和文献检索筛选 ZBP 的有效成分和作用靶点;在 GeneCards、OMIM、PharmGkb、TTD 和 DrugBank 数据库中检索与 SCI 相关的基因;利用 Cytoscape 软件预测 ZBP 治疗 SCI 的潜在靶点并绘制 Venn 图,构建“草药-成分-靶点”网络;利用 STRING 软件构建 PPI 网络,利用 cytoNCA 插件筛选核心靶点;利用 DAVID 平台对预测靶点进行 GO 富集分析和 KEGG 通路分析,并利用微生物网络平台可视化;利用 AutoDockVina 软件对关键成分与核心靶点进行分子对接。从 ZBP 中得到 391 个活性成分和 836 个作用靶点,在 5 个疾病数据库中得到 1557 个 SCI 相关基因。排名前 5 的活性成分分别为槲皮素、喜树碱、山柰酚、异丁基乙酸乙酯和亚油酸乙酯,5 个核心基因为 SRC、CTNNB1、TP53、AKT1 和 STAT3。GO 富集分析表明,核心靶点涉及 1206 个生物学过程、120 个细胞成分和 160 个分子功能;KEGG 富集分析表明,核心靶点涉及 183 条通路,包括 PI3K-Akt 信号通路和其他信号通路。分子对接表明 CTNNB1、SRC、TP53、AKT1 和 STAT3 与槲皮素、山柰酚和异丁酸乙酯等活性成分具有良好的结合能力。ZBP 通过多成分、多靶点和多途径改善 SCI。

https://cdn.ncbi.nlm.nih.gov/pmc/blobs/748f/10869052/9ab8afbc6937/medi-103-e36970-g001.jpg

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