基于网络药理学和分子对接探讨漏芦治疗口腔癌的作用机制

目的：采用网络药理学和分子对接技术探讨漏芦治疗口腔癌的作用机制。方法：利用本草组鉴和SwissTargetPrediction数据库筛选漏芦的相关活性成分及靶点，利用DisGeNET、GeneCards、OMIM和TTD数据库检索口腔癌的相关靶点，并获取漏芦治疗口腔癌的潜在靶点。通过构建中药-成分-靶点-疾病网络和蛋白质-蛋白质相互作用网络，分析治疗相关成分-靶点及靶点-靶点间的联系，通过基因本体（GO）功能和京都基因与基因组百科全书（KEGG）通路富集分析探索治疗所涉及的分子生物学过程及通路，采用分子对接评价核心成分和核心靶点之间的亲和力。结果：获得漏芦治疗口腔癌相关靶点287个，熊果酸、甘草素、法尼醇、乙酸金合欢酯和马斯里酸甲酯等活性成分及酪氨酸磷酸酶11（PTPN11）、信号转导与转录激活因子3（STAT3）、Janus激酶1（JAK1）、Janus激酶3（JAK3）和淋巴细胞特异性蛋白酪氨酸激酶（LCK）等靶点处于网络核心位置。富集分析结果显示，蛋白质磷酸化、磷脂酰肌醇3激酶PI3K-蛋白激酶B（AKT）信号通路、细胞凋亡等是治疗的潜在途径。分子对接结果提示，熊果酸、甘草素和马斯里酸甲酯等与核心靶点之间具有强烈亲和力。结论：本研究从多成分-多靶点-多途径的角度对漏芦治疗口腔癌的复杂机制进行探讨，可为进一步的药效学研究提供基础和参考。

Mechanism of action of Radix Rhapontici in treatment of oral cancer：A study based on network pharmacology and molecular docking

Objective：To investigate the mechanism of action of Radix Rhapontici in the treatment of oral cancer based on network pharmacology and molecular docking.Methods：HERB and SwissTargetPrediction databases were used to obtain the active components and targets of Radix Rhapontici，and DisGeNET，GeneCards，OMIM，and TTD databases were used to obtain the targets associated with oral cancer，as well as the potential targets of Radix Rhapontici in the treatment of oral cancer.A traditional Chinese medicine (TCM) drug-component-target-disease network and a protein-protein interaction network were constructed to analyze the association between related components and targets and the association between targets.Gene ontology functional enrichment analysis and Kyoto Encyclopedia of Genes and Genomes pathway enrichment analysis were used to investigate the molecular biological processes and pathways involved in treatment，and molecular docking was used to assess the affinity between the core components and the core targets.Results：A total of 287 targets were obtained for Radix Rhapontici in the treatment of oral cancer，and the active components such as ursolic acid，glycyrrhizin，farnesol，farnesyl acetate，and methyl maslinate and the targets such as PTPN11，STAT3，JAK1，JAK3，and LCK were in the core positions of the network.Enrichment analyses showed that protein phosphorylation，the phosphatidylinositol 3-kinase/protein kinase B signaling pathway，and cell apoptosis were the potential pathways involved in treatment.Molecular docking showed that ursolic acid，glycyrrhizin，and methyl maslinate had strong affinity to the core targets.Conclusion：This study discusses the complex mechanism of action of Radix Rhapontici in the treatment of oral cancer from the perspectives of multiple components，targets，and pathways，which provides a reference for further pharmacodynamic studies.