目的 運(yùn)用網(wǎng)絡(luò)藥理學(xué)方法和分子對接技術(shù)預(yù)測三七治療腰椎間盤突出癥的潛在靶點(diǎn)及作用機(jī)制。方法 在TCMSP數(shù)據(jù)庫篩選三七有效活性成分及作用靶點(diǎn)，構(gòu)建三七“活性成分–靶點(diǎn)”網(wǎng)絡(luò)。在GeneCards、OMIM數(shù)據(jù)庫檢索腰椎間盤突出癥相關(guān)靶點(diǎn)，取藥物與疾病交集靶點(diǎn)，利用String數(shù)據(jù)庫構(gòu)建蛋白互作（PPI）網(wǎng)絡(luò)，通過Cytoscape 3.8.2軟件構(gòu)建“成分–靶點(diǎn)–疾病”網(wǎng)絡(luò)圖，并使用R軟件進(jìn)行GO富集分析和KEGG信號通路富集分析。MOE軟件對有效成分與潛在靶點(diǎn)作分子對接驗(yàn)證。結(jié)果 共篩選三七治療腰椎間盤突出癥的有效活性成分8個、有效藥物靶點(diǎn)33個，其中前列腺素內(nèi)過氧化物合酶、半胱氨酸蛋白酶-3、基質(zhì)金屬蛋白酶9、細(xì)胞趨化因子2等靶點(diǎn)基因可能起著關(guān)鍵作用。GO富集分析選取43個條目，主要包括對脂多糖的反應(yīng)、對細(xì)菌來源分子的反應(yīng)等生物過程；膜筏、膜微區(qū)等細(xì)胞組分；內(nèi)肽酶活性、細(xì)胞因子受體結(jié)合等分子功能。KEGG通路富集分析獲得了涉及炎癥、細(xì)胞凋亡、代謝、免疫、腫瘤等102個條目，其中IL-17信號通路起著關(guān)鍵作用。分子對接結(jié)果表明三七主要有效活性成分與核心靶點(diǎn)有較強(qiáng)的結(jié)合能力。結(jié)論 三七通過多途徑、多靶點(diǎn)發(fā)揮治療腰椎間盤突出癥的作用。

Objective To predict the potential target and mechanism of Notoginseng Radix in treatment of lumbar disc herniation by network pharmacology and molecular docking technique. Methods The active components and targets of Notoginseng Radix were screened from TCMSP database, and "active component-target" network of Notoginseng Radix was constructed. The targets related to lumbar disc herniation were retrieved from GeneCards and OMIM databases, and the intersection targets of drugs and diseases were selected. Protein interaction network (PPI) was constructed using String database, the "component-target-disease" network map was constructed by Cytoscape 3.8.2 software, and GO enrichment analysis and KEGG signaling pathway enrichment analysis were performed by R software. MOE software was used to verify the molecular docking between active ingredients and potential targets. Results A total of 8 active components and 33 effective drug targets of Notoginseng Radix were screened for the treatment of lumbar disc herniation. Among them, prostaglandin endoperoxidase synthase, cysteine proteinase-3, matrix metalloproteinase 9, cell chemokine 2, and other target genes may play key roles. Forty-three items were selected for GO enrichment analysis, which mainly included biological processes such as reaction to lipopolysaccharide and reaction to bacteria derived molecules. Membrane raft, membrane microarea and other cell components. Internal peptidase activity, cytokine receptor binding and other molecular functions. KEGG pathway enrichment analysis obtained 102 items related to inflammation, apoptosis, metabolism, immunity and tumor, among which IL-17 signaling pathway played a key role. The molecular docking results showed that the main active components of Notoginseng Radix had strong binding ability to the core target. Conclusion Notoginseng Radix can play a role in treating lumbar disc herniation through multiple ways and multiple targets.

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湖南省中醫(yī)藥管理局項(xiàng)目（2021018）；湖南省自然科學(xué)基金資助項(xiàng)目（2022JJ60076）；長沙市科技計(jì)劃項(xiàng)目（kh2201063）