基于网络药理学和分子对接技术研究黄芪-川芎治疗脊髓损伤的作用机制  

Mechanism of Astragalus Membranaceus-Ligusticum Chuanxiong in the Treatment of Spinal Cord Injury Based on Network Pharmacology and Molecular Docking

作　　者：漆国栋 漆伟[1] 刘才英[1] 李姝君 江琼[2] QI Guodong;QI Wei;LIU Caiying;LI Shujun;JIANG Qiong(Dept.of Orthopedics,Chongqing Orthopedic Hospital of Traditional Chinese Medicine,Chongqing 400010,China;Chongqing Medical University,Chongqing Key Laboratory of Traditional Chinese Medicine for Prevention and Cure of Metabolic Diseases,Chongqing 400016,China)

机构地区：[1]重庆市中医骨科医院骨科,重庆400010 [2]重庆医科大学中医药防治代谢性疾病重庆市重点实验室,重庆400016

出　　处：《中国医院用药评价与分析》2022年第7期805-810,共6页Evaluation and Analysis of Drug-use in Hospitals of China

基　　金：重庆市自然科学基金面上项目(No.cstc2021jcyj-msxmX0516);中医药防治代谢性疾病重庆市重点实验室开放课题(No.2021-1-7)。

摘　　要：目的:运用网络药理学和分子对接技术,探讨黄芪-川芎治疗脊髓损伤(SCI)的作用机制。方法:利用中药系统药理学数据库与分析平台获取黄芪-川芎的成分和靶点,通过GeneCard数据库筛选SCI疾病靶点,绘制韦恩图得到共同靶点;利用STRING数据平台构建蛋白质-蛋白质相互作用网络;利用R 3.6.0软件进行基因本体(GO)功能富集分析和京都基因与基因组百科全书(KEGG)通路富集分析;利用Cytoscape 3.8.2软件绘制成分-靶点网络,通过网络拓扑分析筛选出关键靶点及成分,用PyMol 2.5.0软件和AotoDock软件绘制相应分子对接图谱。结果:获得黄芪-川芎活性成分26个及对应靶点97个,SCI疾病靶点690个,韦恩图显示共同靶点38个。GO功能富集分析结果显示619个生物学过程、35个分子功能和13个细胞成分(校正P<0.01),KEGG通路富集分析结果显示88条通路(校正P<0.01)。分子对接结果显示,PTGS1蛋白与活性成分槲皮素、山柰酚、7-O-甲基异木糖醇、亚油酸乙酯和杨梅酮均结合稳定。结论:黄芪-川芎治疗SCI的作用机制可能与抗炎、抗氧化应激、抗神经元凋亡及调控磷脂酰肌醇3激酶-蛋白激酶B信号通路等多途径多通路相关。OBJECTIVE:To explore the mechanism of astragalus membranaceus-ligusticum Chuanxiong in the treatment of spinal cord injury(SCI)by network pharmacology and molecular docking technology.METHODS:The main active ingredients and corresponding targets of astragalus membranaceus-ligusticum Chuanxiong were searched on Ttraditional Chinese medicine systems pharmacology database and analysis platform,the main targets of SCI were screened in GeneCard database,and the common targets were obtained by drawing Venn diagram.Protein-protein interaction network was constructed by using STRING data platform.R 3.6.0 software was used for gene ontology(GO)functional enrichment analysis and Kyoto encyclopedia of genes and genomes(KEGG)pathway enrichment analysis.Cytoscape 3.8.2 software was used to construct the active ingredient-target network,and the network topology analysis was carried out to screen out the key targets and ingredients,and then PyMol 2.5.0 and AotoDock software was used for molecular.RESULTS:There were 26 active ingredients of astragalus membranaceus-ligusticum Chuanxiong,97 corresponding targets,690 SCI disease targets and 38 common targets showed by Venn diagram were obtained.GO analysis showed 619 biological processes,35 molecular functions and 13 cellular ingredients(adjust P<0.01),and KEGG pathway enrichment showed 88 entries(adjust P<0.01).Molecular docking showed that PTGS1 protein was stably bound to quercetin,kaempferol,7-O-methylisoxylitol,mandenol and myricetone.CONCLUSIONS:The mechanism of astragalus membranaceus-ligusticum Chuanxiong in the treatment of SCI may be related to antiinflammatory,anti oxidative stress,anti neuronal apoptosis and regulation of phosphatidylinositol-3-kinase/protein kinase B signaling pathway.

关 键 词：黄芪 川芎 脊髓损伤 网络药理学 分子对接 机制 

分 类 号：R932[医药卫生—生药学] R96[医药卫生—药学]