目的 利用网络药理学探讨诃子Terminalia chebula治疗非小细胞肺癌的作用机制，并通过分子对接验证。方法 通过文献综述筛选诃子有效活性成分，利用PubChem数据库、Swiss Target Prediction网站进行药物靶点预测。通过GEO数据库、GeneCards数据库、TTD数据库、DrugBank数据库检索、归纳、筛选非小细胞肺癌相关靶点。通过Venn图对诃子活性成分作用靶点与非小细胞肺癌相关靶点取交集。将共同靶点导入STRING数据库，构建蛋白相互作用（PPI）网络。利用DAVID数据库对诃子和非小细胞肺癌潜在的作用靶点进行GO功能富集分析及KEGG通路富集分析。通过AutoDockTools 1.5.6软件对诃子成分与非小细胞肺癌核心靶点进行分子对接验证。结果 筛选汇总了10种诃子的有效成分，通过网络药理学验证玫瑰树碱、硫酸奎尼丁、鞣花酸等为药物主要活性成分。通过微生信平台获取243个药物成分靶点与疾病靶点的交集。受体酪氨酸蛋白激酶erbB-2（ERBB2）、蛋白激酶B1（Akt1）、多肽n-乙酰半乳糖氨基转移酶（GALNT2）等为主要的核心靶点。KEGG通路富集分析显示主要涉及磷脂酰肌醇3-激酶（PI3K）/Akt信号通路、癌症通路等。分子对接显示，诃子主要活性成分与预测的核心靶点对接显示较好的结合活性。结论 诃子可能通过多成分、多靶点作用治疗非小细胞肺癌。

Objective To investigate the mechanism of Terminalia chebula in treating non-small cell lung cancer using network pharmacology, and validate it through molecular docking. Methods Active components of Terminalia chebula were screened via literature review, and their targets were predicted using PubChem and Swiss Target Prediction. Non-small cell lung cancer -related targets were identified from GEO, GeneCards, TTD, and DrugBank databases. Common targets between Terminalia chebula and non-small cell lung cancer were analyzed via Venn diagram. The protein interaction network was algorithmically generated from STRING-derived interaction data. The DAVID database was used to conduct GO functional enrichment analysis and KEGG pathway enrichment analysis on potential targets of Terminalia chebula and non-small cell lung cancer. The molecular docking verification of the Terminalia chebula component with the core target of non-small cell lung cancer was conducted through AutoDockTools 1.5.6 software. Results Ten active components of Terminalia chebula were identified, with ellipticine, quinidine sulfate, ellagic acid as primary candidates. A total of 243 drug component targets and disease targets were identified, including ERBB2, Akt1, and GALNT2. KEGG analysis revealed significant involvement of the PI3K/Akt signaling pathway and cancer-related pathways. Molecular docking showed that the docking results of the main active components of Terminalia chebula with the predicted core targets indicated good binding activity. Conclusion Terminalia chebula may exert therapeutic effects on non-small cell lung cancer through multi-component, multi-target mechanisms.

R285.5

内蒙古自治区自然基金项目（2024MS08067）；2019年度自治区本级事业单位引进人才科研启动支持项目（RCQD19003）