NATURAL PRODUCT RESEARCH AND DEVELOPMENT ›› 2020, Vol. 32 ›› Issue (11): 1844-1851. doi: 10.16333/j.1001-6880.2020.11.006

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Study on the mechanism of Carthami Flos in treating retinal vein occlusion based on network pharmacology and molecular docking technology

PEI Chao,SHAO Lin-lin,LIU Jing,SHI Hui-bin,FENG Jun*#br#

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  1. Eye Hospital of China Academy of Chinese Medical Sciences,Beijing 100040,China

  • Online:2020-11-28 Published:2020-12-04

Abstract:

To explore the molecular mechanism of Carthami Flos in the treatment of retinal vein occlusion by network pharmacology and molecular docking technology.First,the active components and potential targets of Carthami Flos were obtained through the Traditional Chinese Medicine Systems Pharmacology Database and Analysis Platform (TCMSP).Then,disease targets associated with retinal vein occlusion (RVO) were collected through the GeneCards database and the OMIM database.Carthami Flos-RVO intersection target datasets were obtained by running R language using R 3.6.3 software.Venn diagrams were drawn using FunRich 3.1.3 software and Cytoscape 3.7.0 software was used to construct disease-component-target networks.Protein interaction (PPI) networks were drawn using the String database and Cytoscape 3.7.0 software.GO and KEGG enrichment analyses were performed using the Metascape database.Finally,Molecular docking validation of the main active components of Carthami Flos and the corresponding key targets was performed by AutoDock Vina 1.1.2 software.In this study,a total of 22 active components,186 potential targets and 1 842 RVO-related disease targets of Carthami Flos were screened.Eventually,128 intersection targets were obtained.PPI network analysis indicated that AKT1,JUN,IL6,MAPK1,MAPK8,EGF,CXCL8,and MMP9 may be core targets for the treatment of RVO.A total of 2 000 biological process (BP) entries,174 molecular function (MF) entries,and 108 cellular component (CC) entries were obtained by GO enrichment analysis.A total of 167 signaling pathways were screened by KEGG enrichment analysis.Molecular docking results suggested that quercetin,luteolin,and kaempferol had good binding activity to key targets such as AKT1,IL6,MAPK1,MAPK8,and VEGFA.quercetin,luteolin,baicalein,β-sitosterol and other compounds may be the material basis for the treatment of RVO.These compounds may act on key targets,such as AKT1,IL6,VEGFA,MAPK1,MAPK8,and JUN.At the same time,it plays a role in inhibiting inflammatory response,anti-oxidative stress and regulating immunity by regulating a variety of signaling pathways,such as PI3K/Akt signaling pathway,IL-17 signaling pathway,NF-κB signaling pathway,and VEGF signaling pathway.

Key words: Carthami Flos, retinal vein occlusion, network pharmacology, molecular docking

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