基于网络药理学及分子对接策略挖掘柴胡-芍药用于术后疼痛作用机制研究  

A Study on the Mechanism of Action of Chai Hu-Paeoniae for Postoperative Pain based on Network Pharmacology and Molecular Docking Strategies

作　　者：宋雨欣 冯飞雪[1] 周嘉迪 陈坤[1] 侯俊明[1] SONG Yuxin;FENG Feixue;ZHOU Jiadi;CHEN Kun;HOU Junming(Shaanxi University of Chinese Medicine,Xianyang 712000,China;Affiliated Hospital of Shaanxi University of Traditional Chinese Medicine,Xianyang 712000,China)

机构地区：[1]陕西中医药大学,陕西咸阳712000 [2]陕西中医药大学附属医院,陕西咸阳712000

出　　处：《特产研究》2024年第1期50-61,共12页Special Wild Economic Animal and Plant Research

基　　金：陕西省教育厅专项科研计划项目(21JK0609)。

摘　　要：本研究利用网络药理学结合分子对接,探究柴胡-芍药治疗术后疼痛(Postoperative pain,PP)的活性成分、关键作用靶点及潜在的分子机制。从数据库中检索并收集柴胡及芍药的有效活性成分和对应靶点以及术后疼痛靶点。采用术后疼痛综合征(Postoperative pain syndrome,PPS)及神经性病理性疼痛(Neuropathic pain,NP)相关的靶点,通过网络药理学分析出柴胡-芍药治疗术后疼痛的活性成分、成分一疾病的交集靶点以及可能的信号通路。通过分子对接预测活性成分与靶点蛋白的结合能力,经过一系列的分析,在满足筛选条件的18个成分中共筛选鉴定出5个生物活性成分豆甾醇、山柰酚、beta-sitosterol、Areapilin、isorhamnetin及36个柴胡芍药治疗术后疼痛的作用靶点,其中MAPK8、HMOX1、RELA、NOS2、JUN、PTGS2、PPARG、TNF、IL-6是柴胡-芍药治疗术后疼痛的关键靶点。基因本体论(GO)与京都基因和基因组百科全书(KEGG)分析结果显示,TNF signaling pathway、IL-17 signaling pathway和C-type lectin receptor signaling pathway通路可能在柴胡-芍药治疗术后疼痛中发挥重要作用。分子对接的结果显示,两个生物活性成分均可较好结合,其中谷甾醇与TNF的结合能负值最大,可能是柴胡-芍药治疗术后疼痛有效活性成分。本研究通过成分-靶点-疾病的角度初步预测和验证了“柴胡-芍药”对治疗PP的药理和分子机制,为后续研究提供参考。To investigate the active ingredients,key targets and potential molecular mechanisms of Chai Hu and Paeonia lactiflora in the treatment of postoperative pain(PP) based on network pharmacology combined with molecular docking.The active ingredients and corresponding targets of Chai Hu and Paeonia lactiflora were retrieved from databases,and the targets related to postoperative pain(Postoperative pain syndrome(PPS) and neuropathic pain(NP) were used as targets in this paper were collected.The active components,component-disease intersection targets and possible signaling pathways of Chai Hu-Paeoniae for postoperative pain were analyzed by network pharmacology.The binding ability of the active ingredient to the target protein was predicted by molecular docking.After a series of analyses,a total of 18 components meeting the screening criteria were screened to identify 5 bioactive components dousterol,kaempferol,beta-sitosterol,Areapilin,isorhamnetin and 36 targets for the action of Chai hu-Paeoniae in the treatment of postoperative pain,among which MAPK8,HMOX1,RELA,NOS2 JUN,PTGS2,PPARG,TNF,and IL-6 were the key targets of Chai hu-Paeoniae for postoperative pain.Gene Ontology(GO) and Kyoto Genome Encyclopedia(KEGG) analysis showed that TNF signaling pathway,IL-17 signaling pathway and C-type lectin receptor signaling pathway may play an important role in the treatment of postoperative pain with Chai Hu-Shao Yao.The results of molecular docking indicated that both bioactive components could bind well,among which sitosterol had the largest negative binding energy float with TNF and the most stable binding,which might be the most effective active component of Chai Hu-Paeoniae for postoperative pain relief.The present study predicts and validates the pharmacological and molecular mechanisms of Chai Hu-Paeoniae for the treatment of PP from the perspective of component-target-disease,and provides a reference for subsequent studies.

关 键 词：术后疼痛 神经性病理性疼痛 术后疼痛综合征 柴胡 芍药 网络药理学 

分 类 号：R285[医药卫生—中药学]