| 摘要: |
| 目的：运用网络药理学及分子对接技术探讨曲直汤治疗坐骨神经痛的作用机制。方法：使用TCMSP检索并筛选曲直汤各药物的活性成分，借助Uniprot数据库进行靶点预测；通过GeneCards数据库获取坐骨神经痛主要靶点，利用Cytoscape 3.8.2基于Bisogenet及CytoNCA插件工具进行蛋白互作网络构建及筛选；借助Metascape平台分析曲直汤治疗坐骨神经痛的主要通路及生物过程；基于AutoDockTools-1.5.6进行分子对接验证。结果：曲直汤治疗坐骨神经痛的核心活性成分为槲皮素、豆甾醇、β-谷甾醇、山柰酚、毛地黄黄酮、丹参酮IIA等，其核心靶点包括微管蛋白β链（TUBB）、异质性核蛋白K（HNRNPK）、核仁素（NCL）、转录中介因子1-β（TRIM28）、多（聚）腺苷酸-结合蛋白1（PABPC1）、40S核糖体蛋白S3（RPS3）、ATP依赖的RNA解旋酶A（DHX9）等。分子对接其核心成分与主要核心靶点结合能明显小于-1.2 kcal/mol，对接结果良好。曲直汤治疗坐骨神经痛的主要生物学通路包括晚期糖基化终末产物-糖基化终末产物受体通路、辅助性T细胞17细胞分化、多巴胺能突触、缺氧诱导因子-1、叉头蛋白0信号通路、环磷酸鸟苷-环磷酸鸟苷依赖蛋白激酶信号通路、神经活性配体-受体相互作用等。结论：曲直汤治疗坐骨神经痛具有多成分、多靶点、多途径的作用特点，可能与减轻炎性刺激、调节神经节兴奋性、痛觉传导与处理等多种作用有关。 |
| 关键词: 坐骨神经痛 曲直汤 网络药理学 分子对接 作用机制 |
| DOI： |
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| Mechanism of action of Quzhi decoction in treatment of sciatica：A study based on network pharmacology and molecular docking |
| ZHAO Wenkang,TANG Benfu |
| (Hunan University of Chinese Medicine，Changsha 410208，Hunan，China;The Second Affiliated Hospital of Hunan University of Chinese Medicine，Changsha 410005，Hunan，China) |
| Abstract: |
| Objective：To investigate the mechanism of action of Quzhi decoction in the treatment of sciatica based on network pharmacology and molecular docking.Methods：TCMSP was searched to screen out the active components of each drug in Quzhi decoction，and Uniprot database was used for target prediction；GeneCards database was used to obtain the main targets of sciatica，and Cytoscape 3.8.2 was used to construct a protein-protein interaction network based on Bisogenet and CytoNCA plug-in tools；Metascape platform was used to analyze the main pathways and biological processes of Quzhi decoction in the treatment of sciatica；AutoDockTools-1.5.6 was used to perform molecular docking validation.Results：The core active components of Quzhi decoction in the treatment of sciatica included quercetin，stigmasterol，beta-sitosterol，kaempferol，luteolin，and tanshinone IIA，and the core targets included TUBB，HNRNPK，NCL，TRIM28，PABPC1，RPS3，and DHX9.Molecular docking showed a binding energy of <-1.2 kcal/mol between the core constituents and the core targets，which indicated good results of molecular docking.The main biological pathways of Quzhi decoction in the treatment of sciatica included advanced glycation end products-receptor for advanced glycation end products pathway，T helper 17 cell differentiation，dopaminergic synapses，the forkhead box O signaling pathway，the cyclic guanosine monophosphate-cyclic guanosine monophosphate-dependent protein kinase signaling pathway，and neuroactive ligand-receptor interaction.Conclusion：Quzhi decoction has the characteristics of multiple components，targets，and pathways in the treatment of sciatica，possibly by alleviating inflammatory stimulation and regulating ganglion excitability and pain conduction. |
| Key words: sciatica Quzhi decoction network pharmacology molecular docking mechanism of action |
