基于网络药理学及分子对接的浙贝母花-枇杷花药对止咳化痰作用机制研究

Antitussive and expectant mechanism of Fritillariae Thunbergii Flos and Eriobotryae Flos based on network pharmacology and molecular docking

采用网络药理学及分子对接阐明浙贝母花—枇杷花药对的止咳化痰作用机制。以口服生物利用度≥30%和类药性≥0.18筛选成分,Swiss Target Prediction数据库进行靶点预测,GenCLiP 3和Drugbank数据库进行疾病靶点分析。以STRING和Cytoscape软件构建成分—靶点互作图,并进行GO、KEGG分析。以AutoDock Vina和Discovery Studio Visualizer对成分与关键靶点蛋白进行分子对接及相互作用分析。结果表明,药对的主要活性成分为生物碱、三萜和黄酮,作用于PTGS2、AKT1、VEGFA、TNF等靶点,通过VEGF、花生四烯酸代谢、白介素-17、肿瘤坏死因子等信号通路,多成分、多靶点、多通路产生止咳化痰的作用。

In this study,network pharmacology and molecular docking were used to elucidate the antitussive and phlegm-resolving mechanism of Fritillariae Thunbergii Flos(FTF)and Eriobotryae Flos(EF).Firstly,TCMSP database was applied to screen the active ingredients by oral bioavailability(OB≥30%)and drug-like(DL≥0.18).Swiss Target Prediction database was used for target prediction.GenCLiP 3 and Drugbank database were used to analyze the targets related to cough and phlegm resolving.Secondly,Cytoscape software was used to construct the compound-target network,and ClueGO and ClePedia plugins were used for GO functional enrichment analysis and KEGG metabolic pathway annotation analysis.Then,AutoDock Vina was used for molecular docking and scoring of 20 components with key target proteins,respectively.Discovery Studio Visualizer was used to analyze the interaction between receptor proteins and ligands.Finally,20 compounds,42 potential targets and 14 major signaling pathways were obtained.Molecular docking validated part of the results,and the main interactions were conventional hydrogen bond,alkyl,Pi-Sigma,and Pi-alkyl.FTF and EF may produce antitussive and expectorant effects by alkaloids,triterpenoids,and flavonoids,mainly acting on PTGS2,AKT1,VEGFA,and TNF,via VEGF,arachidonic acid metabolism,IL-17,TNF and other signaling pathways.