加味补中益气汤治疗哮喘机制的分子对接研究

Molecular Docking Study on Mechanism of Jiawei Buzhong Yiqi Decoction(加味补中益气汤)in Treatment of Asthma

目的运用分子对接技术预测加味补中益气汤治疗哮喘的作用机制。方法依托中药系统药理学数据库平台(Traditional Chinese Medicine Systems Pharmacology Database and Analysis Platform,TCMSP),筛选出加味补中益气汤的主要化学成分和相应靶点,利用Cytoscape软件构建“药物-疾病-靶点”的网络关系,将药物主要成分及疾病的交集靶点导入STRING平台构建蛋白相互作用(Protein-protein interaction networks,PPI)网络,并利用AutoDock软件将加味补中益气汤的主要成分与哮喘的关键靶点进行分子对接。结果共筛选出加味补中益气汤有效成分338种,支气管哮喘相关靶点1744个,其中交集靶点120个。PPI网络分析加味补中益气汤主要作用于蛋白激酶Cα(Protein kinase C alpha,PRKCA)、丝裂原活化蛋白激酶14(Mitogen-activated protein kinase 14,MAPK14)、V-Rel网状内皮增生病毒癌基因同源物A(V-Rel reticuloendotheliosis viral oncogene homolog A,RELA)、V-Jun肉瘤病毒17癌基因同源物(V-Jun sarcoma virus 17 oncogene homolog,JUN)和B细胞中κ轻型多肽基因增强子的核因子15(Nuclear factor-k-gene binding15,NFKB15)个核心靶点。分子对接结果表明筛选得到的主要活性成分与靶点有较强的结合。结论加味补中益气汤治疗支气管哮喘或许具有积极作用,其作用机制可能与调节PRKCA、MAPK14、RELA、JUN和NFKB1等信号通路有关。

Objective To predict the mechanism of Jiawei Buzhong Yiqi Decoction(加味补中益气汤)treating asthma by mo-lecular docking technique.Method Based on Traditional Chinese Medicine Systems Pharmacology Database and Analysis Platform(TCMSP),the main chemical components and corresponding targets of Jiawei Buzhong Yiqi Decoction were selected,and the net-work relationship of“drug-disease-target”was constructed by using Cytoscape software.The main components of drugs and the intersection targets of diseases were imported into the STRING platform to construct the protein-protein interaction networks(PPI)network,and AutoDock software was used to conduct molecular docking between the main components of Jiawei Buzhong Yiqi Decoction and the key targets of bronchial asthma.Results A total of 338 effective ingredients of Jiawei Buzhong Yiqi Decoc-tion were selected.There were 1744 targets associated with bronchial asthma,and 120 targets interlaced with bronchial asthma.PPI network analysis Jiawei Buzhong Yiqi Decoction mainly acted on five core targets of protein kinase C alpha(PRKCA),mito-gen-activated protein kinase 14(MAPK14),V-Rel reticuloendotheliosis viral oncogene homolog A(RELA),V-Jun sarcoma virus 17 oncogene homolog(JUN)and nuclear factor-k-gene binding15(NFKB15).The results of molecular docking showed that the main active constituents obtained by screening had strong binding with the target.Conclusion Jiawei Buzhong Yiqi De-coction may have positive effects on bronchial asthma,and its mechanism may be related to the regulation of PRKCA,MAPK14,RELA,JUN and NFKB1 signaling pathways.