摘要
目的:运用网络药理学及分子对接方法探讨补肺活血胶囊(简称BFHX)对肺结节(pulmonary nodule)的干预作用及其可能存在的分子机制。方法:通过分析BFHX的药味组成,利用TCMSP及BATMAN-TCM数据库分析黄芪、赤芍、补骨脂的有效化学成分及作用靶点;利用GeneCard、OMIM、CTD数据库获取肺结节相关靶点;通过Cytoscape和STRING数据库进行可视化分析。通过R语言包对作用靶点进行GO注释和KEGG分析,并利用Autodock与Pymol进行分子对接,验证BFHX关键成分与核心靶点的作用特征。结果:BFHX干预肺结节的关键成分包括鞣花酸、芍药苷、黄芩素、β-谷甾醇等52个化学成分,核心靶点包括c-Jun、TP53、AKT1、ESR1等230个肺结节相关靶点。GO富集得到2645个生物条目,显示BFHX干预肺结节的主要靶点集中在细胞膜、跨膜转运蛋白复合物上。KEGG通路富集得到168个通路,主要涉及癌症相关通路与脂质代谢相关通路等。分子对接结果显示,BFHX中的关键活性成分与肺结节的核心靶点有较好的结合性。结论:BFHX可通过多种活性成分、多个关键靶点及多种作用途径干预肺结节。
Objective:To discuss the intervention effects of Bufei Huoxue capsules(BFHX)on pulmonary nodule using network pharmacology and molecular docking,and its possible existing molecular mechanism.Methods:By analyzing the compositions of BFHX,the effective chemical ingredients and the targets of Huangqi(Astragali radix),Chishao(Paeoniae radix Rubra)and Buguzhi(Psoraleae fructus)were analyzed utilizing TCMSP and BATMAN-TCM databases;the relevant targets of pulmonary nodule were obtained using GeneCard,OMIM and CTD databases;visualization analysis was performed via Cytoscape and STRING databases.GO and KEGG analysis of the targets were conducted via R language package,molecular docking was carried out using Autodock and Pymol,to test and verify the characteristics of key ingredients and core targets of BFHX.Results:Key ingredients of BFHX in the intervention of pulmonary nodule contained 52 chemical ingredients including ellagic acid,paeoniflorin,baicalein andβ-sitosterol,and 230 related targets of pulmonary nodule covering c-Jun,TP53,AKT1 and ESR1.2645 biological items obtained by GO enrichment showed that the main targets of BFHX in the intervention of pulmonary nodule concentrated on cellular membrane and transmembrane transporter protein complexes.168 pathways gained by KEGG pathway enrichment mainly involved cancer-related pathways and lipid metabolism related ones.The results of molecular docking displayed that key active ingredients of BFHX have better binding with the core targets of pulmonary nodule.Conclusion:BFHX could intervene pulmonary nodule through multiple active ingredients,key targets and pathways of action.
作者
吴戈平
胡薏敏
谢纬
刘玉
陈生
WU Geping;HU Yimin;XIE Wei;LIU Yu;CHEN Sheng(The Forth Clinical Medical School,Guangzhou University of Chinese Medicine,Shenzhen 518000,China;Department of Respiratory Medicine and Critical Care Medicine,Shenzhen Traditional Chinese Medicine Hospital,Shenzhen 518000,China)
出处
《西部中医药》
2023年第4期16-24,共9页
Western Journal of Traditional Chinese Medicine
基金
深圳市“医疗卫生三名工程”(SZSM20182063)。
关键词
肺结节
补肺活血胶囊
网络药理学
分子对接
pulmonary nodule
Bufei Huoxue capsules
network pharmacology
molecular docking
