人参五味子汤治疗小儿哮喘的网络药理学研究及分子对接验证

Network Pharmacology and Molecular Docking Validation of Ginseng Schisandra Decoction in the Treatment of Children with Asthma

摘要: 目的：探讨人参五味子汤治疗小儿哮喘的主要活性成分及其潜在的作用机制。方法：利用在线数据库挖掘人参五味子汤复方中六种中药的化学成分相应靶标及小儿哮喘疾病靶标。以药物与疾病的交集靶标构建药物调控网络及PPI网络，并进行GO功能及KEGG通路富集分析。利用Cytoscape软件筛选核心基因。最后，利用SYBYL进行分子对接验证。结果：收集到“人参五味子汤”活性成分201个，预测靶标经合并去重后共有66个；得到药物–疾病交集靶点25个；PPI蛋白互作共得到14个得分较高的靶点；Cytoscape软件筛选出4个核心靶标，分别为趋化因子2 (CCL2)、α1B-肾上腺素受体(ADRA1B)、肿瘤坏死因子(TNF)和去甲肾上腺素转运体(SLC6A2)；GO富集分析得到1582个GO条目，其中生物过程(BP)有关的1360个，细胞组成(CC)有关的113个，分子功能(MF)有关的109个；KEGG通路富集得到42条通路，涉及167个基因；分子对接结果显示槲皮素、β-谷甾醇、刺果甘草查耳酮、邻苯二甲酸二丁酯、植物甾醇、蓝堇碱和小儿哮喘潜在作用靶点具有较高的结合活性。结论：“人参五味子汤”通过多成分、多靶点、多通路来治疗小儿哮喘疾病，为小儿哮喘药物开发及作用机制阐明提供有益参考。

Abstract: Objective: To investigate the main active ingredients and potential mechanism of ginseng schisandrae decoction in the treatment of asthma in children. Methods: The corresponding targets of chemical constituents of six traditional Chinese medicines in ginseng and Schisandrae decoction compound and the targets of asthma in children were mined by online database. The drug regulatory network and PPI network were constructed by the intersection targets of drugs and diseases, and the GO function and KEGG pathway enrichment analysis were performed. Cyto-scape software was used to screen the core genes. Finally, the molecular docking verification was performed using SYBYL. Results: A total of 201 active components of “ginseng Schisandra chinensis Decoction” were collected, and 66 of them were predicted to be the target after deweighting. 25 drug-disease intersection targets were obtained; A total of 14 targets with high scores were obtained by PPI protein interaction. Cytoscape software screened four core targets, which were CCL2, ADRA1B, TNF and SLC6A2. GO enrichment analysis obtained 1582 GO items, including 1360 related to biological process (BP), 113 related to cell composition (CC) and 109 related to molecular function (MF). 42 KEGG pathways were enriched, involving 167 genes. The results of molecular docking showed that quercetin, beta-sitosterol, glypallichalcone, DBP, Stigmasterol and fumarine targets of asthma in children had high binding activity. Conclusion: “Ginseng Schisandra decoction” can treat children’s asthma diseases through multi-component, multi-target and multi-pathway, which provides beneficial reference for the development of children’s asthma drugs and elucidating the mechanism of action.