基于网络药理学和分子对接技术研究金芪清疏颗粒治疗社区获得性肺炎的潜在机制

Study on the potential mechanism of JQQSG for the treatment of CAP based on network pharmacology and molecular docking technology

目的采用网络药理学方法及分子对接技术探究金芪清疏颗粒(JQQSG)治疗社区获得性肺炎(CAP)的可能作用机制。方法利用TCMSP数据库和Swiss Target Prediction数据库获取和筛选JQQSG的活性成分及作用靶点,通过GeneCards、OMIM、TTD、DisGeNET数据库检索CAP预测靶点,两者靶点映射后,导入STRING数据库构建PPI网络筛选关键靶点,利用DAVID数据库进行GO和KEGG通路富集分析,并通过AutoDock Tools软件进行分子对接。结果筛选后得到JQQSG 209个活性成分,1041个作用靶点;与CAP共同作用靶点312个,经PPI网络筛选后,得到64个核心靶点。GO富集分析共571个生物过程、68个细胞组分、199个分子功能,KEGG通路富集分析共165条通路,主要涉及蛋白作用,细胞凋亡,MAPK信号通路等。分子对接提示核心靶点与核心成分均具有较好结合能力。结论JQQSG治疗CAP的作用机制可能与其调控Akt、MAPK信号通路、改善氧化应激等作用途径,发挥抗炎、抗氧化作用有关,为后续进一步深入研究其具体作用机制奠定基础。

Objective To investigate the possible mechanism of action of Jinqi Qingshu granules(JQQSG)in the treatment of community-acquired pneumonia(CAP)by network pharmacology and molecular docking technology.Methods The TCMSP database and SwissTargetPrediction database were used to obtain and screen the active ingredients and targets of JQQSG,and GeneCards,OMIM,TTD,and DisGeNET databases were used to search for the predicted targets of CAP,and the two targets were mapped and then imported into STRING database to construct a PPI network to screen the key targets,and then the GO and KEGG pathway enrichment were analyzed by the DAVID database,and molecular docking was carried out by the AutoDock Tools software.Results 209 active ingredients and 1041 targets of JQQSG were obtained after screening;312 targets were co-activated with CAP,and 64 core targets were obtained after PPI network screening.571 biological processes,68 cellular components,and 199 molecular functions were analyzed by GO enrichment,and 165 KEGG pathways were analyzed by KEGG pathway enrichment,mainly involved in protein action,apoptosis and MAPK signaling pathway.Molecular docking suggests that the core target and the core components all have good binding ability.Conclusion The mechanism of action of JQQSG in the treatment of CAP may be related to its regulation of Akt,MAPK signaling pathway,improvement of oxidative stress,and other pathways to exert antii nflammatory and antioxidant effects,which could lay the foundation for further in-depth study of its specific mechanism of action.