摘要
目的 基于网络药理学和分子对接技术分析虎力散治疗膝骨关节炎的作用机制。方法 通过TCMSP数据库及uniprot、NCBI、CTD、GeneCards数据库,获取虎力散有效成分及膝骨关节炎相关靶点,利用String平台和Cytoscape3.8.0软件。通过etworkAnalyzer工具进行拓扑分析,MCODE分析进行核心基因的筛选,并进行GO及KEGG富集分析。最后,利用RCSB Protein Data Bank数据库以及Autodock Tools 1.5.6等软件开展分子对接虚拟计算。结果 网络分析结果表明,虎力散治疗膝骨关节炎的潜在活性成分38个,主要包括槲皮素、β-谷甾醇、山奈酚、人参皂苷rh2等;潜在靶点有192个,主要包括CYP1B1,VCAM1,RELA等。富集分析结果显示,虎力散治疗膝骨关节炎的核心靶点主要通过TNF信号通路、IL-17信号通路等,调控炎性反应、细胞凋亡等实现延缓膝骨关节炎进展的目的。分子对接计算结果表明,虎力散所含的槲皮素与AKT1、CASP3、IL-1B、IL-6、PTGS2等核心靶点有着较好的结合活性。结论虎力散通过抑制炎性反应、软骨退变及调控细胞凋亡等作用达到治疗膝骨关节炎的目的。本研究揭示了虎力散治疗膝骨关节炎的分子机制,证明了其作为进一步研究的潜在价值。
Objectives This study aims to analyze the mechanism by which Hulisan treats knee osteoarthritis using network pharmacology and molecular docking technology.Methods The TCMSP database,Uniprot,NCBI,CTD,and GeneCards databases were utilized to retrieve the active ingredients of Hulisan and the related targets associated with knee osteoarthritis.The String platform and Cytoscape 3.8.0 software were used.Network Analyzer facilitated topology analysis,MCODE analysis facilitated core gene screening,and GO and KEGG enrichment analyses were conducted.Finally,molecular docking virtual calculations were performed using the RCSB Protein Data Bank database and software such as Autodock Tools 1.5.6.Results Network analysis identified 38 potential active ingredients of Hulisan in treating knee osteoarthritis,including quercetin,β-sitosterol,kaempferol,and ginsenoside rh2.A total of 192 potential targets were identified,including CYP1B1,VCAM1,and RELA.Enrichment analysis revealed that the core targets of Hulisan in treating knee osteoarthritis primarily involve pathways such as TNF signaling,IL-17 signaling,etc.,thereby regulating inflammatory response and cell apoptosis to delay the progression of knee osteoarthritis.Molecular docking calculations demonstrated that quercetin contained in Hulisan exhibited strong binding activity to core targets such as AKT1,CASP3,IL-1B,IL-6,and PTGS2.Conclusions Hulisan exhibits therapeutic potential for knee osteoarthritis through inhibition of inflammatory response,cartilage degeneration,and regulation of cell apoptosis.This study elucidates the molecular mechanism of Hulisan in treating knee osteoarthritis,highlighting its value for further investigation.
作者
张钰
严朝华
陈坤强
廖建平
张毅
ZHANG Yu;YAN Chaohua;CHEN Kunqiang;LIAO Jianping;ZHANG Yi(First People's Hospital of Jiujiang City,Jiujiang 332000,Jiangxi,China)
出处
《现代诊断与治疗》
CAS
2024年第7期949-953,956,共6页
Modern Diagnosis and Treatment
基金
江西省中医药科技计划项目(项目编号2020A0068)。
关键词
膝骨关节炎
虎力散
网络药理学
分子对接
机制
Knee osteoarthritis
Hulisan
Network pharmacology
Molecular docking
Mechanism
