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基于网络药理学和分子对接技术探讨补阳还五汤治疗脊髓损伤的作用机制。

Exploring the mechanism of Buyang Huanwu Decoction in the treatment of spinal cord injury based on network pharmacology and molecular docking.

机构信息

Department of Basic Medicine, Sichuan Vocational College of Health and Rehabilitation, Zigong, China.

Department of Pediatric Surgery and Vascular Surgery, Zigong Fourth People's Hospital, Zigong, China.

出版信息

Medicine (Baltimore). 2022 Oct 7;101(40):e31023. doi: 10.1097/MD.0000000000031023.

Abstract

Buyang Huanwu Decoction, a traditional Chinese medicine decoction, is widely used to treat spinal cord injury in China. However, the underlying mechanism of this decoction in treating spinal cord injury is unclear. This study used network pharmacology and molecular docking to examine the pharmacological mechanism of Buyang Huanwu Decoction in prevention and treatment of spinal cord injury. The active compounds and target genes of Buyang Huanwu Decoction were collected from the Traditional Chinese Medicine Systems Pharmacology and the SwissTargetPrediction Database. The network diagram of "traditional Chinese medicine compound target" was constructed by Cytoscape software. Genetic data of spinal cord injury were obtained by GeneCards database. According to the intersection of Buyang Huanwu Decoction's targets and disease targets, the core targets were searched. The protein-protein interaction network were constructed using the STRING and BisoGenet platforms. Meanwhile, gene ontology enrichment and Kyoto encyclopedia of genes, and genome pathway were performed on the intersection targets by Metascape. Molecular docking technology was adopted to verify the combination of main components and core targets. A total of 109 active compounds and 5440 prediction targets were screened from 7 Chinese herbal medicines of Buyang Huanwu Decoction, with 98 active components and 49 related prediction targets being strongly linked to Spinal Cord Injury. By studying protein-protein interaction network, a total of 8 core proteins were identified, primarily interleukin-6, tumor protein P53, epidermal growth factor receptor, and others. Positive regulation of kinase activity regulation of reaction to inorganic chemicals are the basic biological processes. Buyang Huanwu Decoction cures Spinal Cord Injury primarily by moderating immunological inflammation, apoptosis, and oxidative stress, which involves the cancer pathway, the HIF-1 signaling pathway, the p53 signaling pathway, the MAPK signaling pathway, and so on. The results of molecular docking demonstrated that the primary components could attach to the target protein effectively. Finally, the mechanism of Buyang Huanwu Decoction in the treatment of spinal cord injury through multicomponent, multitarget, and multichannel was deeply explored. And it offers new ideas and directions for future research on the mechanism of the treatment of spinal cord injury.

摘要

补阳还五汤是一种中药方剂,在中国被广泛用于治疗脊髓损伤。然而,其治疗脊髓损伤的潜在机制尚不清楚。本研究采用网络药理学和分子对接技术研究补阳还五汤治疗脊髓损伤的药理机制。从中药系统药理学数据库和瑞士靶向预测数据库中收集补阳还五汤的活性化合物和靶基因。通过 Cytoscape 软件构建“中药化合物靶标”网络图。从 GeneCards 数据库中获取脊髓损伤的遗传数据。根据补阳还五汤的靶点与疾病靶点的交集,搜索核心靶点。利用 STRING 和 BisoGenet 平台构建蛋白质-蛋白质相互作用网络。同时,利用 Metascape 对交集靶点进行基因本体富集和京都基因与基因组百科全书通路分析。采用分子对接技术验证主要成分与核心靶点的结合。从 7 种补阳还五汤中药中筛选出 109 种活性化合物和 5440 个预测靶点,其中 98 种活性成分与 49 个相关预测靶点与脊髓损伤强烈相关。通过研究蛋白质-蛋白质相互作用网络,共鉴定出 8 个核心蛋白,主要有白细胞介素 6、肿瘤蛋白 P53、表皮生长因子受体等。激酶活性调节的正调控、对无机化学物质的反应的正调控是基本的生物学过程。补阳还五汤治疗脊髓损伤主要通过调节免疫炎症、细胞凋亡和氧化应激,涉及癌症通路、HIF-1 信号通路、p53 信号通路、MAPK 信号通路等。分子对接结果表明,主要成分能有效地与靶蛋白结合。最后,深入探讨了补阳还五汤通过多成分、多靶点、多途径治疗脊髓损伤的机制。为研究脊髓损伤治疗机制提供了新的思路和方向。

https://cdn.ncbi.nlm.nih.gov/pmc/blobs/81ad/9542821/b44207774dc0/medi-101-e31023-g001.jpg

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