基于网络药理学及分子对接技术探究三妙丸治疗强直性脊柱炎的作用机制  

Mechanism of Sanmiao pill in the treatment of ankylosing spondylitis through network pharmacology and molecular docking technology

作　　者：宋泽龙 吉旭彬 孙祥耀 王翔宇 Song Zelong;Ji Xubin;Sun Xiangyao;Wang Xiangyu(Department of Surgery,Yuncheng Sushui Trauma Hospital,Shanxi 044000,China;不详)

机构地区：[1]运城涑水创伤医院外科,044000 [2]东营市人民医院创伤骨科 [3]首都医科大学附属宣武医院骨科 [4]中国人民解放军总医院第一医学中心疼痛科

出　　处：《山西医药杂志》2024年第5期346-350,F0003,共6页Shanxi Medical Journal

摘　　要：目的通过网络药理学探究三妙丸对强直性脊柱炎的作用机制,并使用分子对接技术进一步分析相关有效成份及核心靶点。方法中药系统药理学数据库与分析平台(TCMSP)检索三妙丸有效成份及作用靶点,使用人类基因数据库(GeneCards)、在线人类孟德尔遗传数据库(OMIM)、遗传药理学与药物基因组学数据库(PharmGKB)、疗效靶点数据库(TTD)、药物数据库(DrugBank)数据库检索疾病相关靶点,使用Perl语言进行归类数据分析,R语言绘制Venn图,分析出三妙丸作用于强直性脊柱炎的靶点。蛋白质相互作用数据库(STRING)网络平台检索靶蛋白之间相互关系,并导出PPI网络图,使用Cytoscape软件将药物有效成份及疾病相关靶点网络关系可视化。使用Bioconductor数据,R语言进行数据分析并绘制相关柱状图、气泡图、通路图。使用PubChem数据库、PDB数据库受体、配体信息,通过AutoDockTools进行分子对接、打分。结果检索出三妙丸中共44个有效成份,其中25个有效成份与强直性脊柱炎相关联;三妙丸中有效成份作用靶点203个,强直性脊柱炎相关靶点2200个,相关联靶点71个。基因本体富集分析(GO)及京都基因与基因组百科全书数据库(KEGG)分析,三妙丸通过白细胞介素-17信号通路、肿瘤坏死因子信号通路、辅助性T细胞17细胞分化信号通路、破骨细胞分化信号通路、核因子-kappaβ信号通路治疗强直性脊柱炎。三妙丸有多种有效成份作用于强直性脊柱炎核心靶点环氧合酶2(COX2)、基质金属蛋白酶(MMP9),预测有效成份吴茱萸次碱、槲皮素、黄芩黄素可对COX2、MMP9靶点发挥作用。结论三妙丸治疗强直性脊柱炎是多靶点、多途径和多重机制。吴茱萸次碱可能是作用于COX2、MMP9靶点治疗强直性脊柱炎的新机制。Objective To explore the mechanism of Sanmiao Pill in treating ankylosing spondylitis through network pharmacology and further analyze the related active ingredients and core targets using molecular docking technology.Methods TCMSP was used to retrieve the active ingredients and targets of Sanmiao Pill,while GeneCards,OMIM,PharmGKB,Therapeutic Target Database(TTD),and DrugBank databases were used to search for disease-related targets.Perl language was used for data analysis and classification,and R language was used to draw Venn diagrams to analyze the targets of Sanmiao pill in ankylosing spondylitis.The STRING network platform was used to search for the interactions between target proteins and export PPI network graphs.Cytoscape software was used to visualize the network relationship between the effective ingredients of the drug and disease-related targets.Bioconductor data and R language were used for data analysis and the generation of relevant bar charts,bubble charts,and pathway maps.PubChem and PDB databases were utilized for receptor and ligand information,and AutoDockTools was used for molecular docking and scoring.Results A total of 44 active ingredients were retrieved from Sanmiao pill,with 25 of them being associated with ankylosing spondylitis.There were 203 target genes for the active ingredients of Sanmiao pill,while there were 2200 disease-related targets for ankylosing spondylitis,with 71 overlapping targets.GO and KEGG analyses revealed that Sanmiao pill treats ankylosing spondylitis through the IL-17 signaling pathway,TNF signaling pathway,Th17 signaling pathway,Osteoclast differentiation signaling pathway,and NF-kappaβsignaling pathway.Sanmiao Pill contains multiple active ingredients that act on the core targets of ankylosing spondylitis,such as COX2 and MMP9.It was predicted that the active ingredients Rutaecarpine,Quercetin,and Baicalin could exert effects on the COX2 and MMP9 targets.Conclusion Sanmiao Pill treats ankylosing spondylitis through multiple targets,pathways and mechanisms.Rut

关 键 词：脊柱炎 强直性 三妙丸 网络药理学 分子对接 

分 类 号：R285[医药卫生—中药学]