基于网络药理学和分子对接探讨钩藤-全蝎药对治疗支气管哮喘的作用机制＊

目的通过网络药理学和分子对接探究钩藤-全蝎药对治疗支气管哮喘的药理作用机制。方法通过TCMSP、TCMIP数据库搜集钩藤、全蝎的活性成分及其作用靶点,并使用Cytoscape软件进行可视化分析成分-靶点网。通过OMIM、GeneCards数据库搜集支气管哮喘的疾病靶点,整合钩藤-全蝎药对与支气管哮喘的共有靶点。利用String平台构建对共有靶点互作PPI网络,并进行GO和KEGG富集分析,通过Cytoscape软件构建成分-靶点-通路网络模型。最后通过Autodock分子对接进行验证。结果经过筛选发现钩藤-全蝎药对37个活性化合物和234个药物靶点,与哮喘6010个靶点取交集得到35个共有靶点。钩藤-全蝎包含槲皮素、山奈酚、育亨宾碱、β-谷甾醇等重要活性成分;根据PPI网络分析,核心网络连接度高的潜在治疗靶点有IL6、CASP3、ECFR、ESR1、MAPK8等;根据KEGG富集分析结果显示,钩藤-全蝎药对主要通过PI3 K-Akt信号通路、TNF信号通路,HIF-1信号通路、M APK信号通路、NF-κB信号通路等来治疗哮喘;钩藤-全蝎药对活性成分与核心靶点的分子对接结果均显示出较好的结合活性。结论钩藤-全蝎药对治疗哮喘呈现出多成分、多靶点、多通路的特点,其核心成分槲皮素、山奈酚、育亨宾碱、β-谷甾醇等可能通过CASP3、MAPK8、ESR1、IL6、ECFR等靶点调节多条通路发挥抗炎、调节免疫、抗氧化应激、改善气道重塑等作用,从而对哮喘达到有效的治疗。

Based on Network Pharmacology and Molecular Docking to Explore the Mechanism of Action of Ramulus Uncariae Cum Uncis-Scorpio Couplet on Bronchial Asthma

Objective To explore the pharmacological action mechanism of Ramulus Uncariae Cum Uncis-Scorpio couplet on bronchial asthma through network pharmacology and molecular docking.Methods The active components of Ramulus Uncariae Cum Uncis and Scorpio and their targets were collected through TCMSP and TCMID databases,and Cytoscape was used to visually analyze the component-target network.The disease targets of bronchial asthma were collected through OMIM and GeneCards databases,and the common targets of Ramulus Uncariae Cum Uncis-Scorpio couplet and bronchial asthma were integrated.The String platform was used to construct a PPI network that interacted with common targets,GO and KEGG enrichment analyses were conducted,and Cytoscape was used to construct a component-target-pathway network model.Finally,it was verified by Autodock molecular docking.Results After the screening,it was found that there were 37 active compounds and 234 drug targets in the Ramulus Uncariae Cum UncisScorpio couplet,intersecting with 6010 targets for asthma to obtain 35 common targets.Ramulus Uncariae Cum UncisScorpio contained important active ingredients such as quercetin,kaempferol,yohimbine,and β-sitosterol;according to the PPI network analysis,potential therapeutic targets with high core network connectivity were IL6,CASP3,EGFR,ESR1,MAPK8,etc.According to the results of KEGG enrichment analysis,Ramulus Uncariae Cum Uncis-Scorpio couplet mainly treated asthma through PI3 K-Akt signaling pathway,TNF signaling pathway,HIF-1 signaling pathway,MAPK signaling pathway,and NF-κB signaling pathway,etc.The molecular docking results of the active components of Ramulus Uncariae Cum Uncis-Scorpio and the core target showed good binding activity.Conclusion Ramulus Uncariae Cum Uncis-Scorpio couplet presents the characteristics of multiple components,multiple targets,and multiple pathways in the treatment of asthma.Its core components,including quercetin,kaempferol,yohimbine,and β-sitosterol may produce the effects of anti-inflammation,immune regulation,anti-oxidative stress,and improving airway remodeling through the CASP3,MAPK8,ESR1,IL6,EGFR,and other targets regulate multiple pathways in the treatment of asthma.