He Hong-An, Wang Xiao, Chen Ya-Tong, Song Zhe, Zhang Bao-Qing
the First Clinical Medical College of Shandong University of Traditional Chinese Medicine Ji'nan 250000,China.
Affiliated Hospital of Shandong University of Traditional Chinese Medicine Ji'nan 250014,China.
Zhongguo Zhong Yao Za Zhi. 2021 Feb;46(4):877-884. doi: 10.19540/j.cnki.cjcmm.20200915.405.
Based on the network pharmacology and molecular docking method to explore the molecular mechanism of Shengjiang Powder in treating chronic tonsillitis in children. This research first based on the Traditional Chinese Medicine System Pharmacology(TCMSP) and the Bioinformatics Analysis Tools for Molecular Mechanism of Traditional Chinese Medicine(BATMAN-TCM), the effective active ingredients of the drugs contained in Shengjiang Powder were screened out by the pharmacokinetic(ADME) parameters, the targets were predicted, and then chronic tonsillitis disease in children targets were obtained by GeneCards database. Afterwards, the target protein names were standardized by the Uniprot database. The drug targets were matched with the disease targets to obtain the potential therapeutic targets of Shengjiang Powder. Cytoscape 3.8.0 software was used to screen out and construct the network diagram of "drug-components-core targets-disease". DAVID database and R language were used to conduct the enrichment analysis of core action targets. Finally, AutoDock software was used to conduct molecular docking between drug components with a high network medium value and core action targets. According to the findings, after standardized treatment, a total of 79 active ingredients of Shengjiang Powder were obtained; it was predicted to get 1 261 potential targets, 268 potential targets for treatment of chronic tonsillitis in children, and 29 core targets; and 81 entries of GO enrichment were determined(P<0.05), including 63 biological processes, 7 cell components, 11 molecular function items, 24 KEGG pathway enrichment items(P<0.05), mainly including cell cycle, inflammatory factors, viral infection, immune regulation and other signaling pathways. The results of molecular docking showed that main active components in Shengjiang Powder had a stable binding activity with the core targets. This study revealed the mechanism of Shengjiang Powder in the treatment of chronic tonsillitis in children, mainly by resisting virus, inhibiting inflammation, regulating immunity and other means to play a synergistic effect, so as to provide a theoretical basis for rational clinical application.
基于网络药理学和分子对接方法探讨升降散治疗小儿慢性扁桃体炎的分子机制。本研究首先基于中药系统药理学数据库（TCMSP）和中药分子机制生物信息学分析工具（BATMAN-TCM），通过药代动力学（ADME）参数筛选出升降散所含药物的有效活性成分，预测靶点，然后通过GeneCards数据库获取小儿慢性扁桃体炎疾病靶点。之后，通过Uniprot数据库对靶点蛋白名称进行标准化。将药物靶点与疾病靶点进行匹配，得到升降散的潜在治疗靶点。利用Cytoscape 3.8.0软件筛选并构建“药物-成分-核心靶点-疾病”网络图。使用DAVID数据库和R语言对核心作用靶点进行富集分析。最后，利用AutoDock软件对网络中介值较高的药物成分与核心作用靶点进行分子对接。研究结果显示，经过标准化处理后，共获得升降散活性成分79个；预测得到潜在靶点1261个，小儿慢性扁桃体炎治疗潜在靶点268个，核心靶点29个；确定GO富集条目81个（P<0.05），其中生物过程63个、细胞成分7个、分子功能条目11个，KEGG通路富集条目24个（P<0.05），主要包括细胞周期、炎症因子、病毒感染、免疫调节等信号通路。分子对接结果表明，升降散主要活性成分与核心靶点具有稳定的结合活性。本研究揭示了升降散治疗小儿慢性扁桃体炎的机制，主要通过抗病毒、抑制炎症、调节免疫等手段发挥协同作用，为临床合理应用提供理论依据。
