[桑白皮汤治疗慢性阻塞性肺疾病急性加重期关键靶点及潜在机制的生物信息学分析]。

Kun Wang, Huizhi Zhu, Lei Yang, Qingwen Xu, Fengchun Ren, Xiangguo Liu, Lei Wan
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摘要

目的应用网络药理学方法,探讨桑白皮汤治疗慢性阻塞性肺疾病急性加重期的关键靶点及分子机制。方法在中药系统药理学数据库与分析平台(TCMSP)数据库中检索桑白皮汤的有效成分,并预测其作用靶点。在基因库、OMIM和Drugbank中检索AECOPD的相关靶点。用UniProt对预测靶点和疾病靶点名称进行标准化,选择交叉靶点。利用Cytoscape 3.6.0绘制中药成分目标网络图并进行分析。将常见靶点导入metscape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,利用自动对接工具软件进行分子对接。结果桑白皮汤共检出126种有效成分,预测相应靶点1351个,检出疾病相关靶点2296个。主要有效成分有槲皮素、木犀草素、山奈酚、木犀草素β。谷甾醇的核心作用靶点包括肿瘤坏死因子(TNF)、白细胞介素-6 (IL-6)、肿瘤蛋白p53 (TP53)、丝裂原活化蛋白激酶8 (MAPK8)和MAPK14。GO富集分析共获得2720个信号,KEGG富集分析共获得334个信号通路。分子对接结果表明,主要活性成分能与核心靶点结合,并以稳定的结合构象结合。结论桑白皮汤可能通过多活性成分、多靶点和信号通路发挥抗炎、抗氧化等生物学作用,有效治疗AECOPD。
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[Bioinformatic analysis of key targets and potential mechanism of Sangbaipi Decoction in the treatment of acute exacerbation of chronic obstructive pulmonary disease].

Objective To identify the key targets and molecular mechanisms of Sangbaipi decoction in the treatment of acute exacerbations of chronic obstructive pulmonary disease (AECOPD) by using network pharmacology. Methods The active components of Sangbaipi Decoction were searched in Traditional Chinese Medicine Systems Pharmacology Database and Analysis Platform (TCMSP) database, with the corresponding targets predicted. The related targets of AECOPD were searched within gene banks, OMIM and Drugbank.The names of prediction targets and disease targets were standardized by UniProt, and the intersection targets were selected. TCM component target network diagram was drawn and analyzed by Cytoscape 3.6.0. The common targets were imported into the metascape database for gene ontology (GO) and Kyoto Encyclopedia of Genes and Genomes (KEGG) enrichment analysis, and molecular docking was carried out by using auto dock tools software. Results A total of 126 active ingredients in Sangbaipi decoction, 1351 predicted corresponding targets and 2296 disease-related targets were detected. The main active ingredients include quercetin, luteolin, kaempferol, wogonin β. The core targets of sitosterol involve tumor necrosis factor (TNF), interleukin-6 (IL-6), tumor protein p53 (TP53), mitogen activated protein kinase 8 (MAPK8) and MAPK14. A total of 2720 signals were obtained from GO enrichment analysis and 334 signal pathways were obtained from KEGG enrichment analysis. The molecular docking results showed that the main active components can bind to the core target, at a stable the binding conformation. Conclusion Sangbaipi decoction may have anti-inflammatory, anti-oxidant and other biological effects through multiple active ingredients, multiple targets and signal pathways, thus effectively treating AECOPD.

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