目的 基于网络药理学与分子对接方法探究齿痛消炎灵颗粒治疗牙周炎的活性成分及潜在靶点，并探讨其可能的作用机制。方法 通过TCMSP数据库、ETCM数据库并结合文献报道筛选齿痛消炎灵颗粒潜在的活性成分及靶点，利用Cytoscape 3.9.1构建"中药-活性成分-靶点"的网络图；在GeneCards、TTD、OMIM、DisGeNET、DrugBank数据库获取牙周炎疾病相关靶点，利用Cytoscape 3.9.1构建"化合物-靶点-疾病"相互作用网络；采用STRING数据平台构建蛋白相互作用（PPI）网络并使用Cytoscape 3.9.1软件对其进行拓扑学分析；进一步利用Metascape网站对筛选得到的靶点进行基因本体（GO）和京都基因和基因组百科全书（KEGG）通路富集分析；选取degree值排名前5位的关键靶点和有效成分作为受体蛋白和配体小分子，使用AutoDockTools 1.5.6对配体和受体进行分子对接，并使用Pymol将分子对接结果可视化。结果 共筛选得到齿痛消炎灵颗粒的264个潜在活性成分，得到齿痛消炎灵颗粒治疗牙周炎的作用靶点157个；拓扑学分析发现关键活性成分以槲皮素、山柰酚、β-谷甾醇、柚皮素、木犀草素等为主；PPI网络中关键靶点为肿瘤坏死因子（TNF）、白细胞介素-6（IL-6）、白细胞介素-1β（IL-1β）、蛋白激酶B1（Akt1）、肿瘤蛋白p53（TP53）、血管内皮生长因子A （VEGFA）、半胱氨酸天冬氨酸蛋白酶-3（CASP3）、丝裂原活化蛋白激酶3（MAPK3）、表皮生长因子受体（EGFR）、低氧诱导因子-1（HIF-1A）、前列腺素内过氧化物合酶2（PTGS2）等。GO富集分析筛选出2 137个条目，涉及生物过程1 884条，细胞组成93条，分子功能160条；KEGG富集到基因通路206条；分子对接结果发现核心成分与核心靶点能够较好的结合。结论 首次预测了齿痛消炎灵颗粒多成分、多靶点、多通路治疗牙周炎的作用机制，为齿痛消炎灵颗粒的药效物质基础研究提供了理论依据。

Objective To explore the active ingredients and potential targets of Chitong Xiaoyanling Granules in treatment of periodontitis based on network pharmacology and molecular docking technology, and to explore its possible mechanism of action. Methods Potential active ingredients and targets in Chitong Xiaoyanling Granules were screened by TCMSP database, ETCM database and literature reports. The "traditional Chinese medicine-active components-targets" network was constructed by the software of Cytoscape 3.9.1. GeneCards, TTD, OMIM, DisGeNET, and DrugBank databases were used to obtain periodontitis targets. The "compound-target-disease" interaction network was constructed by the software of Cytoscape 3.9.1. The PPI network was constructed by STRING data platform and the topological analysis was performed by Cytoscape 3.9.1. Metascape website was used to enrich and analyze the gene oncology (GO) and Kyoto Encyclopedia of Genes and Genomes (KEGG) pathways of the selected targets. Top five key targets and active components weere selected as receptor proteins and ligand small molecules, AutoDockTools1.5.6 was used to dock ligands and receptors, and Pymol was used to visualize the molecular docking results. Result A total of 264 potential active ingredients of Chitong Xiaoyanling Granules were screened, and 157 targets of Chitong Xiaoyanling Granules were obtained for treating periodontitis. Topological analysis showed that the main active components were quercetin, kaempferol, β-sitosterol, naringenin, luteolin and so on. TNF, IL-6, IL1β, Akt1, TP53, VEGFA, CASP3, MAPK3, EGFR, HIF-1A, PTGS2 were the key targets in PPI network. 2 137 Items were screened by GO enrichment analysis, including 1 884 biological processes, 93 cellular components, and 160 molecular functions. KEGG was enriched to 206 gene pathways. Molecular docking showed that the core constituents were well bound to the core targets. Conclusion This study for the first time predicted the "multi-component, multi-target, multi-pathway" mechanism of Chitong Xiaoyanling Granules in treatment of periodontitis, which provided a theoretical basis for the material basic research of Chitong Xiaoyanling Granules efficacy.

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河北省自然科学基金资助项目（H2020206404）；河北省中医药管理局2020年度中医药类科研计划课题（2020162）