基于网络药理学和分子对接分析川芎治疗脊髓缺血再灌注损伤的作用机制  

Mechanism of action of Chuanxiong Rhizoma in the treatment of spinal cord ischemia‑reperfusion injury based on network pharmacology and molecular docking

作　　者：王丹[1] 刘鉴达 侯保旭 刘子赫 方薇 高昕 刘爽 李松泽 Wang Dan;Liu Jianda;Hou baoxu;Liu Zihe;Fang Wei;Gao Xin;Liu Shuang;Li Songze(Department of Anesthesiology,Liaoning Cancer Hospital&Institute,Cancer Hospital of China Medical University,Cancer Hospital of Dalian University of Technology,Shenyang 110042,China;Department of Pharmacy,Shenyang Women and Children's Hospital,Shenyang 110067,China)

机构地区：[1]辽宁省肿瘤医院麻醉科,中国医科大学肿瘤医院,大连理工大学附属肿瘤医院,辽宁沈阳110042 [2]沈阳市妇婴医院药剂科,辽宁沈阳110067

出　　处：《实用药物与临床》2025年第2期88-94,共7页Practical Pharmacy and Clinical Remedies

基　　金：辽宁省博士科研启动基金计划项目(2023-BS-044)。

摘　　要：目的利用网络药理学方法和分子对接技术探讨川芎治疗脊髓缺血再灌注损伤(SCII)的分子靶点和作用机制。方法通过中药系统药理学分析平台(TCMSP)检索获得川芎的活性成分和作用靶点。在GeneCards数据库和OMIM数据库以“spinal cord ischemia-reperfusion injury”为关键词检索获得疾病相关靶点。利用VENNY2.1找出川芎作用靶点和疾病靶点的交集靶点。通过Cytoscape3.7.2构建药物-关键化学成分-疾病靶点网络图,利用String数据库和Cytoscape3.7.2绘制靶点蛋白互作网络图并进行拓扑分析,找出关键靶点蛋白。利用Metascape数据库对川芎治疗SCII的靶点进行GO和KEGG富集分析。采用AutoDock4.2和PyMol进行核心成分和靶点对接以及可视化处理。结果筛选得到川芎的活性成分7个,其对应靶点25个,疾病靶点726个,川芎治疗SCII作用靶点13个,对应活性成分5个。网络拓扑分析得到关键核心靶点PTGS2、PPARG、MAPK14、NR3C1;GO富集分析得到13个富集条目,主要为炎症调节和趋化性调节;KEGG富集分析获得5个有显著差异的通路,主要通路为VEGF信号通路,通过促血管生成、抗炎、抗氧化等发挥作用。分子对接结果显示,川芎治疗SCII的重要活性成分杨梅酮与核心靶点PTGS2、PPARG、MAPK14、NR3C1有良好的结合力。结论通过网络药理学和分子对接分析,探析了川芎通过多成分、多靶点、多途径治疗SCII。Objective To explore the molecular targets and mechanism of action of Chuanxiong Rhizoma in the treatment of spinal cord ischemia‑reperfusion injury(SCII)based on network pharmacology method and molecular docking techniques.Methods The active ingredients and action targets of Chuanxiong Rhizoma were obtained by searching the Traditional Chinese Medicine System Pharmacology Analysis Platform(TCMSP).In the GeneCards database and OMIM database,"spinal cord ischemia‑reperfusion injury"was used as the key word to search for diseaserelated targets.VENNY2.1 was used to find the intersecting targets between action targets of Chuanxiong Rhizoma and disease-related targets.The drug-key chemical composition-disease target network map was constructed through Cytosacpe 3.7.2,the String database and Cytoscape 3.7.2 were used to draw the target protein interaction network map,and topology analysis was performed to find the key target protein.The Metascape database was used to make GO and KEGG enrichment analysis of the targets of Chuanxiong Rhizoma for SCII.AutoDock4.2 and PyMol were used for core components and target docking and visualization.Results After screening,7 active components of Chuanxiong Rhizoma were obtained,which corresponded to 25 targets,726 disease targets,13 targets for treatment of SCII with Chuanxiong Rhizoma,and 5 corresponding active components.Network topology analysis revealed key core targets PTGS2,PPARG,MAPK14,NR3C1;GO enrichment analysis revealed 13 enrichment entries,mainly for inflammation regulation and chemotaxis regulation;KEGG enrichment analysis revealed 5 significantly different pathways,mainly for the VEGF signaling pathway to play a role in promoting angiogenesis,anti-inflammation and antioxidation.The results of molecular docking showed that the important active component of Chuanxiong Rhizoma for the treatment of SCII,myricetin,had good binding to the core targets PTGS2,PPARG,MAPK14,NR3C1.Conclusion Through network pharmacology and molecular docking analysis,the treatment for SCII th

关 键 词：网络药理学 川芎 脊髓缺血再灌注损伤 分子对接 

分 类 号：R285[医药卫生—中药学]