目的 利用数据挖掘、网络药理学及分子对接等技术分析含山药的保健食品的组方规律和保健功能，并分析潜在机制。方法 通过检索国家市场监督管理总局和药智网中含山药的保健食品，通过R语言进行频数统计，Apriori算法进行关联规则分析；TCMSP、HERB、HIT 2.0、ETCM 2.0、TCMID数据库检索山药活性成分并利用PubChem和SwissTargetPrediction数据库预测靶点，GeneGards、TTD、DrugBank、OMIM和PathCards数据库获取高频保健功能的潜在靶点，DAVID数据库实现功能富集分析；采用Auto Dock Vina对山药代表性成分和核心靶点进行分子对接验证，并利用GEO芯片数据进行核心靶点的受试者工作特征（receiver operator characteristic，ROC）曲线诊断。结果 纳入471种含山药的保健食品，剂型以胶囊剂为主，保健功能以有助于增强免疫力为主；涉及中药216味，以补虚药频次最高，药性以温性为主，药味以甘味为主，归经多归属肝经；枸杞子-山药、茯苓-山药为核心药对。网络药理学分析筛选获得山药相关活性成分294个、靶基因892个，有助于增强免疫力的潜在靶点共2 360个，PPI拓扑学分析挖掘5个枢纽靶点［信号转导和转录激活因子3（signal transducer and activator of transcription 3，STAT3）、表皮生长因子受体（epidermal growth factor receptor，EGFR）、蛋白激酶B1（protein kinase B1，AKT1）、白细胞介素6（interleukin 6，IL6）和肿瘤坏死因子（tumor necrosis factor，TNF）］，富集分析提示癌症通路、细胞凋亡、TNF信号通路和趋化因子信号通路等是山药及其配伍发挥增强免疫力的关键通路。分子对接提示枢纽靶点与山药的特征性成分尿囊素和薯蓣皂苷元对接良好。ROC曲线验证EGFR的良好诊断效能。结论 含山药的保健食品的组方规律以“山药-枸杞子”配伍支持度最高，山药和枸杞子、茯苓配伍可能以EGFR和AKT1等为核心靶点，在免疫力低下者中通过调控凋亡过程和炎症反应发挥增强免疫作用。

Objective To elucidate the formulation patterns and health functions of health products containing Shanyao (Dioscoreae Rhizoma) and explore the underlying mechanisms via data mining, network pharmacology, and molecular docking technologies. Methods Health products containing Dioscoreae Rhizoma were retrieved from the State Administration for Market Regulation and Yaozhi websites. Frequency analysis and Apriori algorithm-based association rule mining were implemented in R language. The TCMSP, HERB, HIT 2.0, ETCM 2.0, and TCMID databases were used to search for the active components of Dioscoreae Rhizoma, and the PubChem and SwissTargetPrediction databases were utilized to predict the targets. Then, potential targets associated with high-frequency health functions were obtained from GeneCards, TTD, DrugBank, OMIM, and PathCards databases. Functional enrichment analysis was subsequently performed using the DAVID database. Finally, molecular docking of representative Dioscoreae Rhizoma constituents with core targets was conducted using AutoDock Vina, followed by diagnostic evaluation via receiver operating characteristic (ROC) curve analysis based on GEO chip data. Results A total of 471 Dioscoreae Rhizoma-containing health products were included, dominated by capsules in formulation and targeting immune enhancement as the main health function. The formulas involved 216 types of Chinese medicinal materials, predominantly tonifying, warm in nature, sweet in taste, and attributed to the liver meridian. Gouqizi (Lycii Fructus)-Dioscoreae Rhizoma, Fuling (Poria)-Dioscoreae Rhizoma as the core medicinal ingredients. Network pharmacology analysis identified 294 active components and 892 related target genes from Dioscoreae Rhizoma, alongside 2 360 potential targets associated with the high-frequency health function of immune enhancement. Then, PPI topological analysis identified five core targets [signal transducer and activator of transcription 3 (STAT3), epidermal growth factor receptor (EGFR), protein kinase B1 (AKT1), interleukin 6 (IL6), and tumor necrosis factor (TNF)]. Enrichment analysis suggested that cancer pathway, cell apoptosis, TNF signaling pathway and chemokine signaling pathway were the key pathways for Dioscoreae Rhizoma and its compatibility to enhance immunity. Molecular docking revealed good binding affinity of core targets with characteristic components of Dioscoreae Rhizoma, notably, allantoin, dioscin, and diosgenin, with ROC analysis further confirming the diagnostic potency of EGFR. Conclusion This study identified “Dioscoreae Rhizoma-Lycii Fructus” as the core herb pair with the highest support degree in the formulation patterns of Dioscoreae Rhizoma-containing health products. The combination of Dioscoreae Rhizoma, Lycii Fructus, and Poria may take EGFR and AKT1 as core targets and exert an immune-enhancing effect by regulating the apoptosis process and inflammatory response in people with low immunity.

R285

浙江省卫生创新人才培养项目（1S22411）