摘要
目的:采用网络药理学和分子对接技术探讨附子汤治疗颈椎病潜在分子机制。方法:通过检索TCMSP数据库获得每味中药的化学活性成分及作用靶点,通过检索GeneCard、OMIM、DisGeNet等数据库获得颈椎病的相关治疗靶点;通过Venny平台获得核心作用靶点,再利用Metascape对核心作用靶点进行GO功能富集分析,利用KEGG Mapper进行KEGG通路分析,其次借助STRING数据库并结合Cytoscape软件构建附子汤治疗颈椎病的“药物-活性成分-疾病作用靶点”及作用靶点网络与蛋白互作关系。最后检索PDB及PubChem数据库获得小分子和蛋白质结构,利用Autodock Vina软件及PyMOL进行分子对接验证。结果:筛选出药物潜在活性成分38个,药物潜在作用靶点109个,潜在疾病治病靶点976个。其中主要的核心作用靶点是16个。GO功能富集分析获得283个条目,KEGG分析主要涉及NF-κB信号通路、TNF信号通路等55个通路。分子对接提示Fumarine、Stigmasterol、Frutinone A、Beta-sitosterol等与PTGS1、PTGS2靶点具有较强亲和力。结论:附子汤通过多通路作用于颈椎病,从而为临床指导附子汤治疗颈椎病提供了科学依据。
Objective:To explore the potential molecular mechanism of Fuzi decoction in treating cervical spondylosis by using network pharmacology and molecular docking technology.Methods:The chemical active components and targets of each traditional Chinese medicine were obtained by searching the TCMSP database,and the relevant therapeutic targets of cervical spondylosis were obtained by searching databases such as GeneCard,OMIM,and DisGeNet;the core targets were obtained through the Venny platform,and Metascape was used to analyze GO function enrichment analysis was performed on core targets,and KEGG pathway analysis was performed using KEGG Mapper.Secondly,the “drug-active ingredient-disease target” and target network of Fuzi Decoction for cervical spondylosis were constructed with the help of STRING database and Cytoscape software interaction with protein.Finally,the PDB and PubChem databases were searched to obtain the structures of small molecules and proteins,and the molecular docking verification was performed using Autodock Vina software and PyMOL.Results:38 potential active ingredients of drugs,109 potential drug targets,and 976 potential disease treatment targets were screened out.Among them,there are 16 main core targets.GO functional enrichment analysis obtained 283 items,and KEGG analysis mainly involved 55 pathways such as NF-κB signaling pathway and TNF signaling pathway.Molecular docking suggested that Fumarine,Stigmasterol,Fruti none A,Beta-sitosterol,etc.have strong affinity with PTGS1 and PTGS2 targets.Conclusion:Fuzi decoction acts on cervical spondylosis through multiple channels,thus providing a scientific basis for clinical guidance of Fuzi decoction in treating cervical spondylosis.
作者
于澜
杨少锋
YU Lan;YANG Shaofeng(Hunan University of Traditional Chinese Medicine,Hunan Changsha 410208,China;The First Affiliated Hospital of Hunan University of Traditional Chinese Medicine,Hunan Changsha 410208,China)
出处
《中医药临床杂志》
2023年第6期1124-1130,共7页
Clinical Journal of Traditional Chinese Medicine
基金
国家自然科学基金(82174402)
湖南省教育厅基金(21C0233)。
