目的 利用網(wǎng)絡(luò)藥理學(xué)和分子對接技術(shù)，研究路路通Liquidambaris Fructus治療類風(fēng)濕關(guān)節(jié)炎的分子機(jī)制。方法 通過TCMSP數(shù)據(jù)庫確定路路通的活性成分和潛在作用靶點(diǎn)。利用GeneCards、OMIM、DisGeNET數(shù)據(jù)庫檢索類風(fēng)濕關(guān)節(jié)炎的相關(guān)靶點(diǎn)。使用Venny 2.1繪制韋恩圖，確定交集靶點(diǎn)?；赟TRING數(shù)據(jù)庫，使用Cytoscape 3.10軟件構(gòu)建“藥物–活性成分–潛在靶點(diǎn)–疾病”網(wǎng)絡(luò)圖，并通過拓?fù)浞治龊Y選核心靶點(diǎn)。利用DAVID數(shù)據(jù)庫進(jìn)行基因本體（GO）富集分析和京都基因與基因組百科全書（KEGG）通路富集分析。通過Autodock軟件進(jìn)行分子對接實(shí)驗(yàn)。結(jié)果 篩選出松脂素、β-谷甾醇、谷甾醇、異斯他丁環(huán)氧4個活性成分，169個潛在靶點(diǎn)。確定了114個與類風(fēng)濕關(guān)節(jié)炎相關(guān)的交集靶點(diǎn)。構(gòu)建了“中藥–成分–靶點(diǎn)–疾病”網(wǎng)絡(luò)，篩選出溶質(zhì)載體家族6成員3（SLC6A3）、11-β-羥基類固醇脫氫酶1（HSD11B1）等核心靶點(diǎn)。GO與KEGG富集分析揭示了多個生物學(xué)過程和信號通路，如神經(jīng)活性配體-受體相互作用、鈣信號通路等。分子對接驗(yàn)證了活性成分與核心靶點(diǎn)之間的相互作用。結(jié)論 路路通可能通過調(diào)節(jié)類風(fēng)濕關(guān)節(jié)炎相關(guān)的關(guān)鍵靶點(diǎn)（SLC6A3、HSD11B1等）和信號通路，發(fā)揮抗炎和免疫調(diào)節(jié)作用，為類風(fēng)濕關(guān)節(jié)炎的臨床治療提供了新的分子層面的證據(jù)。

Objective To study the molecular mechanism of Liquidambaris Fructus in treatment of rheumatoid arthritis by utilizing network pharmacology and molecular docking technology. Methods The active components and potential targets of action of Liquidambaris Fructus were identified by TCMSP databases. GeneCards, OMIM, and DisGeNET databases were utilized to search for relevant targets of rheumatoid arthritis. Venn diagrams were plotted using Venny 2.1 to identify intersecting targets. Based on the STRING database, Cytoscape 3.10 software was used to construct a network diagram of “drug-active ingredient-potential target-disease”, and the core targets were screened by topological analysis. GO enrichment analysis and KEGG pathway enrichment analysis were performed using DAVID database. Molecular docking experiments were performed by Autodock software.Results Including pinosylvin, β-sitosterol, sitosterol, and isostatin epoxide, and 169 potential targets were screened. The 114 intersecting targets related to rheumatoid arthritis were identified. The network of “drug-active ingredient-potential target-disease” was constructed, and 54 core targets were screened, such as SLC6A3, HSD11B1, etc. GO and KEGG enrichment analysis revealed a number of biological processes and signaling pathways. GO and KEGG enrichment analysis revealed multiple biological processes and signaling pathways, such as neuroactive ligand-receptor interactions, calcium signaling pathway, etc. Molecular docking verified the interactions between active ingredients and core targets. Conclusion Liquidambaris Fructus may exert anti-inflammatory and immunomodulatory effects by modulating rheumatoid arthritis -related key targets (SLC6A3, HSD11B1, etc.) and signaling pathways, providing new evidence at the molecular level for the clinical treatment of rheumatoid arthritis.

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黑龍江省中醫(yī)藥科研項目（ZHY2023-099）