摘要
目的:"从虚从瘀从毒"三个角度,采用网络药理学和分子对接技术探讨补肾活血汤治疗膝骨关节炎的内在分子机理。方法:将补肾活血汤中的药物在TCMSP、TCM Database@Taiwan数据库查询相关化学成分及作用靶点,然后对靶点进行基因注释;在PharmGkb、OMIM、DrugBank、GeneCards、TTD 5个数据库中进行疾病相关靶点检索,获取其对应靶点;然后通过Cytoscape 3.8.2软件将药物成分、疾病及靶点的对应关系构建"中药-成分-靶点-疾病"网络可视化,并从String数据库获取交集靶点数据,构建PPI蛋白互作网络;利用R语言软件对基因进行GO和KEGG富集分析;最后对核心化合物及核心靶点进行分子对接。结果:共获取补肾活血汤活性化合物163种,共筛选出10个核心成分,预测出对应靶点244个,KOA相关靶点1921个,两者的交集基因共129个;利用PPI蛋白互作网络共筛选到3个核心靶点蛋白;GO和KEGG富集分析分别得到2604个、159个富集结果;分子对接结果显示补肾活血汤治疗骨质疏松过程中,其核心化合物quercetin、luteolin、kaempferol与核心靶点TP53、JUN、RELA具有良好的结合性能。结论:补肾活血汤在促进细胞增殖、抗黏附及维持血管内稳定、抗炎等方面发挥其重要作用,并通过网络药理学和分子对接阐释了其"从虚从瘀从毒"治疗膝骨关节炎的内在分子机制。
Objective:From the point of view,the internal molecular mechanism of network pharmacology and molecular docking technology in the treatment of KOA with Tonifying Kidney and Blood Circulation Decoction.Methods:Tonifying Kidney and Blood Circulation Decoction in TCMSP、TCM Database@Taiwan The database queries the relevant chemical composition and action target,then gene annotated the target;conducted disease-related target search of the GeneCards、OMIM、PharmGkb、TTD、DrugBank database to obtain its corresponding target;then visualized the“TCMcomponent-target-disease”network of the drug composition,disease and target through Cytoscape 3.8.2 software,and obtained the number of intersection targets from the String database PPI protein interaction network;GO and KEGG enrichment of gene analysis using R language software;and finally molecular docking between core compounds and core targets.Results:163 active compounds of Tonifying Kidney and Blood Circulation Decoction,10 core components,predicted 244 targets;1 921 KOA related genes and 129;3 core target proteins were screened using PPI protein network;2 604 and 159 in GO and KEGG respectively;molecular docking junction;Fruit shows that the core compound quercetin、luteolin、kaempferol and the core target TP53、JUN、RELA combine well in the treatment of Tonifying Kidney and Blood Circulation Decoction for KOA.Conclusion:Tonifying Kidney and Blood Circulation Decoction plays its important role in promoting cell proliferation,antiadhesion,maintaining endovascular stability and anti-inflammation,and explains the internal molecular mechanism of the treatment of KOA through network pharmacology and molecular docking.
作者
刘力菠
卢敏
邝高艳
陈瑶
曾凡
Liu Libo;Lu Min;Kuang Gaoyan;Chen Yao;Zeng Fan(Hunan University of Chinese Medicine,Changsha 410208,China;First Affiliated Hospital of Hunan University of Chinese Medicine,Changsha 410007,China;First People’s Hospital,Hengyang 421000,China)
出处
《亚太传统医药》
2022年第1期160-166,共7页
Asia-Pacific Traditional Medicine
基金
国家自然科学基金(81874476)
湖南省卫生健康委科研计划(20200442,20201721)
湖南省中医药管理局课题(2021244)
湖南中医药大学中医学一流学科课题(2021ZYX16)。
关键词
膝骨关节炎
从虚从瘀从毒
网络药理学
分子对接
Knee Osteoarthritis
From Virtual Stasis
Network Pharmacology
Molecular Docking
作者简介
刘力菠(1998-),男,湖南中医药大学硕士研究生,研究方向为中医骨伤科学。E-mail:1250750262@qq.com;通讯作者:卢敏(1962-),男,湖南中医药大学第一附属医院主任医师,教授,博士生导师,研究方向为中医骨伤科学。E-mail:lumin6563@163.com。
