NATURAL PRODUCT RESEARCH AND DEVELOPMENT ›› 2021, Vol. 33 ›› Issue (2): 282-290. doi: 10.16333/j.1001-6880.2021.2.013

Previous Articles     Next Articles

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

CUI Ming-chao1,2*,WANG Han-hua1,CHEN Shao-jun1   

  1. 1 Zhejiang Pharmaceutical College,Ningbo 315100,China; 2 Nanjing University of Chinese Medicine,Nanjing 210046,China
  • Online:2021-02-28 Published:2021-03-04

Abstract:

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.

Key words: Fritillariae Thunbergii Flos, Eriobotryae Flos, network pharmacology, antitussive, expectorant, molecular docking 

CLC Number: