基于网络药理学和分子对接探讨小儿风热清合剂(口服液)治疗甲型流感的潜在作用机制

Mechanism of action of Xiaoer Fengreqing Mixture(oral liquid)in treatment of influenza A based on network pharmacology and molecular docking

目的基于网络药理学和分子对接方法,筛选小儿风热清合剂(口服液)防治甲流的活性成分、潜在靶点和作用机制。方法首先从中药系统药理学数据库分析平台(TCMSP)及BATMEN-TCM数据库获取小儿风热清合剂(口服液)成分数据及预测靶点,从GeneCards数据库获得甲型流感治疗靶点。随后通过功能富集揭示潜在靶点涉及的功能,并利用Cytoscape软件构建“药材–活性成分–潜在靶点”网络,基于STRING数据库构建潜在靶点的蛋白相互作用网络。最后对关键靶点与成分进行分子对接验证。结果共筛选到小儿风热清合剂(口服液)活性成分192个,潜在靶点141个。基于“药材–活性成分–潜在靶点”网络以及分子对接技术,筛选到排名靠前的关键活性成分17个,排名靠前的核心靶点分别为前列腺素内过氧化物合酶2(PTGS2)、热休克蛋白(HSP90AA1)、前列腺素内过氧化物合酶1(PTGS1)、一氧化氮合酶2(NOS2)、过氧化物酶体增殖物激活受体γ(PPARG)、肾上腺素能受体β2(ADRB2)。共筛选出2747个基因本体条目,富集到176条与药物防治甲型流感相关的通路。小儿风热清合剂(口服液)防治甲型流感作用主要与外界刺激应答、信号转导、氧化应激和病毒感染通路等相关。分子对接结果显示,核心靶点与活性成分间结合稳定。结论小儿风热清合剂(口服液)可能通过抑制甲型流感病毒增殖、抑制机体炎症和调节免疫等多种途径,发挥对甲型流感的防治作用。

Objective Based on network pharmacology and molecular docking methods,the active components,potential targets and mechanism of Xiaoer Fengreqing Mixture(Oral Liquid)in the prevention and treatment of swine flu were screened.Methods Firstly,the composition data and prediction target of Xiaoer Fengreqing Mixture(Oral Liquid)were obtained from TCMSP and BATMENTCM database,and the treatment target of H1N1 was obtained from GeneCards database.Then,the function of the potential target is revealed by functional enrichment,and the"medicine-active ingredient-potential target"network is constructed by using Cytoscape software,and the protein interaction network of the potential target is constructed based on the STRING database.Finally,the molecular docking verification was carried out between the key targets and components.Results A total of 192 active components and 141 potential targets of Xiaoer Fengreqing mixture(oral liquid)were screened.Based on the“medicinal material-active ingredientpotential target”network and molecular docking technology,17 key active components were selected.The top core targets were prostaglandin endoperoxide synthase 2(PTGS2),heat shock protein(HSP90AA1),prostaglandin endoperoxide synthase 1(PTGS1),nitric oxide synthase(NOS2),peroxisome proliferator activated receptor gamma(PPARG)and adrenergic receptorβ2(ADRB2).A total of 2747 GO items were screened and enriched to 176 pathways related to drug prevention and treatment of H1N1.The preventive and therapeutic effect of Xiaoer Fengreqing Mixture(Oral Liquid)is mainly related to external stimulus response,signal transduction,oxidative stress and virus infection pathway.The results of molecular docking showed that the binding between the core target and the active component was stable.Conclusion Xiaoer Fengreqing Mixture(Oral Liquid)may play a role in the prevention and treatment of swine flu by inhibiting the proliferation of influenza A virus,inhibiting inflammation and regulating immunity.