摘要：目的 本研究基于网络药理学与分子对接技术分析探讨核桃楸皮治疗胃癌的物质基础和作用机制。方法 首先通过文献挖掘得到核桃楸皮成分，并通过中药系统药理学数据库分析平台(TCMSP)获取对应成分参数，应用Swiss Target Prediction数据库预测活性成分的作用靶点。利用GeneCards、OMIM、TTD、DisGeNET数据库收集胃癌的基因靶点，将其与活性成分的预测靶点进行重复性筛选，交集靶点记为核桃楸皮治疗胃癌的潜在作用靶点。然后利用Cytoscape3.8.2构建“活性成分-靶点”网络，STRING数据库构建蛋白相互作用网络。根据拓扑分析筛选核桃楸皮治疗胃癌的关键活性成分与核心靶点，利用Sybyl软件对关键活性成分与核心靶点进行分子对接验证。应用DAVID数据库对潜在作用靶点进行基因本体（GO）功能注释和京都基因与基因组百科全书（KEGG）通路富集分析。结果 结果显示核桃楸皮12个活性成分通过调控107个胃癌相关的疾病靶点，产生了333对活性成分-靶点关系，其中黄酮类化合物发挥重要作用，参与了cellular process等生物过程，干预PI3K-AKT等信号通路发挥治疗胃癌的作用。分子对接结果显示橙皮素、木犀草素等黄酮可与PTGS2等靶点成功对接，验证其相互作用。结论 本研究系统揭示了核桃楸皮治疗胃癌“活性成分-靶点”的复杂关系，以期更好地利用核桃楸皮资源并应用于癌症治疗与预防。
Abstract: (Objective) To investigate the material basis and mechanism of Cortex juglandis mandshuricae in the treatment of gastric cancer based on the network pharmacology and molecular docking technology.(Method) Firstly,we got the main active ingredients of Cortex juglandis mandshuricae through literature mining and obtained related valid parameters through the traditional Chinese Medicine Systems Pharmacology Database and Analysis Platform (TCMSP),and applied Swiss Target Prediction database to predict the action targets of active ingredients. GeneCards,OMIM, TTD and DisGeNET databases were used to collect the gene targets of gastric cancer,and they were screened repeatedly with the predicted targets of active ingredients,and the intersecting targets were recorded as the potential targets of Cortex juglandis mandshuricae for the treatment of gastric cancer. Then Cytoscape3.8.2 was used to construct the "Active ingredient- Target" network and STRING database was used to construct the Protein-Protein Interaction Networks.The key active ingredients and core targets of Cortex juglandis mandshuricae for the treatment of gastric cancer were screened based on topological analysis,and we perform molecular docking validation for key active ingredients and core targets by Sybyl software.Gene ontology (GO) functional annotation and Kyoto Encyclopedia of Genes and Genomes (KEGG) pathway enrichment analysis were performed on the potential targets using DAVID database.(Result) The results showed that 12 active ingredients of Cortex juglandis mandshuricae were used to modulate 107 gastric cancer-related disease targets, resulting in 333 active ingredient-target pairs, among which flavonoids played an important role, participating in biological processes such as cellular process and interfering with signaling pathways such as PI3K-AKT to treat gastric cancer. The molecular docking results showed that flavonoids such as Hesperetin and Luteolin could be successfully docked with targets such as PTGS2 to verify their interactions. (Conclusion) This study systematically revealed the complex relationships of "active ingredient-target" in the treatment of gastric cancer with the aim to better utilize the resources of Cortex juglandis mandshuricae and apply them to cancer treatment and prevention.
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