目的 基于網(wǎng)絡(luò)藥理學(xué)和分子對接方法，篩選小兒風(fēng)熱清合劑（口服液）防治甲流的活性成分、潛在靶點和作用機制。方法 首先從中藥系統(tǒng)藥理學(xué)數(shù)據(jù)庫分析平臺（TCMSP）及BATMEN-TCM數(shù)據(jù)庫獲取小兒風(fēng)熱清合劑（口服液）成分?jǐn)?shù)據(jù)及預(yù)測靶點，從GeneCards數(shù)據(jù)庫獲得甲型流感治療靶點。隨后通過功能富集揭示潛在靶點涉及的功能，并利用Cytoscape軟件構(gòu)建“藥材–活性成分–潛在靶點”網(wǎng)絡(luò)，基于STRING數(shù)據(jù)庫構(gòu)建潛在靶點的蛋白相互作用網(wǎng)絡(luò)。最后對關(guān)鍵靶點與成分進行分子對接驗證。結(jié)果 共篩選到小兒風(fēng)熱清合劑（口服液）活性成分192個，潛在靶點141個?；凇八幉抹C活性成分–潛在靶點”網(wǎng)絡(luò)以及分子對接技術(shù)，篩選到排名靠前的關(guān)鍵活性成分17個，排名靠前的核心靶點分別為前列腺素內(nèi)過氧化物合酶2（PTGS2）、熱休克蛋白（HSP90AA1）、前列腺素內(nèi)過氧化物合酶1（PTGS1）、一氧化氮合酶2（NOS2）、過氧化物酶體增殖物激活受體γ（PPARG）、腎上腺素能受體β2（ADRB2）。共篩選出2 747個基因本體條目，富集到176條與藥物防治甲型流感相關(guān)的通路。小兒風(fēng)熱清合劑（口服液）防治甲型流感作用主要與外界刺激應(yīng)答、信號轉(zhuǎn)導(dǎo)、氧化應(yīng)激和病毒感染通路等相關(guān)。分子對接結(jié)果顯示，核心靶點與活性成分間結(jié)合穩(wěn)定。結(jié)論 小兒風(fēng)熱清合劑（口服液）可能通過抑制甲型流感病毒增殖、抑制機體炎癥和調(diào)節(jié)免疫等多種途徑，發(fā)揮對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 BATMEN-TCM 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 ingredient-potential 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 receptor β 2 (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.

R974；R285

河北省重點研發(fā)計劃項目（22372501D）；邯鄲市科學(xué)技術(shù)研究與發(fā)展計劃項目（21112093033）；邯鄲市科學(xué)技術(shù)研究與發(fā)展計劃項目（22313014001）