基于网络药理学与分子对接探讨铁皮石斛抗疲劳的作用机制

Exploring the Anti-Fatigue Mechanism of Dendrobium officinale Based on Network Pharmacology and Molecular Docking

摘要: 目的：通过网络药理学和分子对接技术探讨铁皮石斛抗疲劳的作用机制。方法：先通过文献挖掘筛选铁皮石斛的活性成分，再借助SwissTargetPrediction数据库获取这些成分的作用靶点；同时利用OMIM、GeneCards、Drugbank数据库挖掘疲劳相关靶点，将两类靶点的交集作为潜在作用靶点开展后续分析。随后采用STRING数据库构建蛋白互作(PPI)网络，通过DAVID数据库进行GO和KEGG通路富集分析，最后运用Cytoscape、Pymol软件完成分子对接。结果：共得到铁皮石斛有效活性成分14个，相关靶点377个，疾病靶点915个，两者共有57个交集。GO功能富集结果显示，“潜在作用靶点”主要涉及胰岛素样生长因子受体信号通路、表皮生长因子受体信号通路等生物过程；细胞质膜、受体复合物等细胞成分；蛋白酪氨酸激酶活性、组蛋白H2AX Y142激酶活性等分子功能。KEGG富集分析显示，潜在作用靶点涉及的通路包括参与癌症中的中央碳代谢、非小细胞肺癌、癌症中的信号通路等。根据分子对接结果可见，潜在作用靶点的蛋白结构与活性成分结合情况良好。结论：铁皮石斛能通过多种途径发挥抗疲劳的功效。

Abstract: Objective: To investigate the anti-fatigue mechanism of Dendrobium officinale using network pharmacology and molecular docking techniques. Methods: Active components of Dendrobium officinale were searched and screened through literature mining, and their action targets were obtained from the SwissTargetPrediction database. Meanwhile, fatigue-related targets were obtained from the OMIM, GeneCards, and Drugbank databases, and the intersection of the two sets of targets was identified as potential action targets for further analysis. A protein-protein interaction (PPI) network was constructed using the STRING database, and GO and KEGG enrichment analyses were conducted using the DAVID database. Finally, molecular docking was performed using Cytoscape and Pymol software. Results: A total of 14 effective active components of Dendrobium officinale were identified, with 377 related targets and 915 disease targets, yielding an intersection of 57. The GO functional enrichment results indicated that the “potential action targets” mainly involve biological processes such as the insulin-like growth factor receptor signaling pathway and epidermal growth factor receptor signaling pathway; cellular components like the cytoplasmic membrane and receptor complex; and molecular functions such as protein tyrosine kinase activity and histone H2AX Y142 kinase activity. The KEGG enrichment analysis indicated that potential targets were associated with pathways including central carbon metabolism in cancer, non-small cell lung cancer, and signaling pathways in cancer. According to molecular docking results, the protein structure of the potential action targets exhibits a good binding situation with the active components. Conclusion: Dendrobium officinale can exert anti-fatigue effects through multiple pathways.