| 摘要: |
| 目的：基于网络药理学与分子对接技术探讨刺五加-肉苁蓉治疗帕金森病的作用机制。方法：通过BATMAN-TCM数据库筛选刺五加-肉苁蓉的化学成分及其相关靶点，并从GeneCards、OMIM、TTD中搜集帕金森病的相关靶点，提炼出药物与疾病两者的交集靶点。运用Cytoscape 3.10.1软件和STRING绘制“药物-成分-靶点-疾病”可视化网络图，并筛选出核心成分和关键靶点。借助DAVID对靶点进行基因本体（GO）功能和京都基因与基因组百科全书（KEGG）通路分析，使用TCMSP、RCSB PDB、Autodock vina、PyMOL 2.1.0软件进行化合物与关键靶点分子配体与靶基因蛋白受体对接及可视化处理。结果：共筛选出33种药物有效活性成分，876个药物靶点，9 377个疾病相关基因。获得药物、疾病交集基因598个，其中关键靶点为鸟嘌呤核苷酸结合蛋白α亚基基因（GNAS）、肿瘤坏死因子（TNF）、白细胞介素-6（IL-6）、原癌基因（JUN）、谷氨酸-草酰乙酸转氨酶2（GOT2）。GO功能富集分析共获得1723条条目，主要包括电压门控钠通道活性、突触后膜电位的调节等生物过程；KEGG通路主要涉及代谢通路、神经退行性变的途径-多种疾病等158条相关通路。分子对接结果表明，药物有效成分槲皮素与关键靶点GNAS有较强结合能力。结论：刺五加-肉苁蓉可多成分、多途径、多靶点治疗帕金森病，为进一步研究该药对治疗帕金森病的作用机制提供了参考。 |
| 关键词: 刺五加 肉苁蓉 帕金森病 网络药理学 分子对接 |
| DOI： |
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| Mechanism of action of Radix Acanthopanacis Semticosi-Cistanche deserticola in treatment of Parkinson’s disease：A study based on network pharmacology and molecular docking |
| LI Yueli,WANG Azhen,TIAN Maoping |
| (Guizhou University of Traditional Chinese Medicine，Guiyang 550002，Guizhou，China) |
| Abstract: |
| Objective：To investigate the mechanism of action of Radix Acanthopanacis Semticosi-Cistanche deserticola in the treatment of Parkinson’s disease based on network pharmacology and molecular docking.Methods：BATMAN-TCM database was used to obtain the chemical components of Radix Acanthopanacis Semticosi-Cistanche deserticola and their targets，while GeneCards，OMIM，and TTD were used to obtain the targets related to Parkinson’s disease，and intersecting targets were obtained for the drugs and the disease.Cytoscape 3.10.1 and STRING were used to plot a drug-component-target-disease visualized network，and core components and key targets were identified.DAVID was used to perform the gene ontology (GO) functional enrichment analysis and the Kyoto Encyclopedia of Genes and Genomes (KEGG) pathway enrichment analysis of the targets，and TCMSP，RCSB PDB，Autodock vina，and PyMOL 2.1.0 were used to perform molecular docking and visualization between compounds and the molecular ligands of key targets and target gene protein receptors.Results：A total of 33 effective components were identified，as well as 876 drug targets and 9377 disease targets.A total of 598 intersecting genes were obtained for the drugs and the disease，among which GNAS，TNF，IL-6，JUN，and GOT2 were the key targets.The GO functional enrichment analysis obtained 1723 terms，mainly including the biological processes of voltage-gated sodium channel activity and postsynaptic membrane potential regulation，and the KEGG pathway involved 158 related pathways，such as the metabolic pathway and the pathways of neurodegeneration - multiple diseases.Molecular docking showed that the effective component quercetin had a relatively strong binding activity to the key target GNAS.Conclusion：Radix Acanthopanacis Semticosi-Cistanche deserticola exerts a therapeutic effect on Parkinson’s disease through multiple components，pathways，and targets，which provides a reference for further studies on the mechanism of action of this drug combination in the treatment of Parkinson’s disease. |
| Key words: Radix Acanthopanacis Semticosi Cistanche deserticola Parkinson’s disease network pharmacology molecular docking |
