六经辨证指导下桂枝新加汤治疗颈椎病的网络药理学与分子对接技术作用机制探究

Study on the Network Pharmacological Mechanism and Molecular Docking Technology of Classical Prescriptionin the Treatment of Cervical Spondylosis Under the Guidance of Differentiation of Six Channels

目的:借助网络药理学和分子对接技术探究六经辨证指导下桂枝新加汤治疗颈椎病的可能药效成分和分子机制。方法:借助TCMSP、BATMAN数据库获取桂枝新加汤活性成分及其对应的作用靶点集;通过GeneCards、OMIM、DisGeNet、CTD、Drugbank等数据库筛选颈椎病的疾病靶点集;借助STRING构建预测靶蛋白质相互作用关系(PPI),筛选出核心靶点;对药物和疾病交集靶点集通过DAVID进行GO分析、KEGG Mapper进行通路预测。最后运用AutoDock Tools完成关键活性成分与核心靶点对接过程。结果:桂枝新加汤中度值较高的活性成分有桦木醇(Betulin)、植物甾醇(Stigmasterol)等,可能作用于PIK3CA、STAT3等关键靶点,涉及MAPK、PI3K-AKT等多条信号通路。分子对接结果表明Betulin与ESR1,Betulin、Quercetin、Shyobunone、Stigmasterol与FGF23,Betulin与IL-1B等靶点有较强的亲和能力。结论:通过网络药理学初步探究了桂枝新加汤治疗颈椎病的可能药效成分及分子机制,为经方治疗慢性筋骨疾病作用机制的实验研究提供了理论依据和思路。

Objective:With the help of network pharmacology and molecular docking technology to explore the possible active components and molecular mechanism of Guizhixinjia decoction in the treatment of cervical spondylosis under the guidance of differentiation of six channels.Methods:Using TCMSP and BATMAN databases to obtain the active ingredients and corresponding targets of Guizhi Xinjia Decoction.Screening cervical spondylosis-related pathogenic targets through GeneCards,OMIM,DisGeNet,CTD,Drugbank databases.Construction of protein-protein interaction network(PPI)by using STRING database,the core targets were selected according to the topological parameters.GO biological process analysis and KEGG pathway enrichment analysis of disease and drug intersection targets through DAVID and KEGG Mapper database.Finally,AutoDock Tools realizes the molecular docking of core components and key targets.Results:The active components of Guizhi Xinjia Decoction with high degree value were betulin and stigmasterol,which may affect PIK3 CA,STAT3 targets,involving MAPK,PI3 K-Akt signal pathways and ect.The results of molecular docking showed that betulin had strong affinity with ESR1,betulin,quercetin,shyobunone,stigmasterol and FGF23,betulin and IL-1 B.Conclusion:The possible active components and molecular mechanism of Guizhi Xinjia decoction in the treatment of cervical spondylosis were preliminarily explored through network pharmacology,which can provide scientific theoretical basis and ideas for the experimental study of the mechanism of Classical prescription in the treatment of chronic musculoskeletal diseases.