NATURAL PRODUCT RESEARCH AND DEVELOPMENT ›› 2022, Vol. 34 ›› Issue (增刊1): 120-129.doi: 10.16333/j.1001-6880.2022.S.018

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Mechanism of Gnaphalium affine D.Don in treatment of rheumatoid arthritis based on network pharmacology and molecular docking

CHU Zi-yong1,LI Yu-long1,XIA Zhan-feng1,REN Min1,ZENG Hong1,2*   

  1. 1College of Life Sciences,Tarim University, Alaer 843300,China; 2Youjiang Medical University for Nationalities,Baise 533000,China
  • Online:2022-06-01 Published:2022-05-19

Abstract:

To study the mechanism of Gnaphalium affine D.Don in treatment of rheumatoid arthritis based on network pharmacology and molecular docking.Chinese National Knowledge Infrastructure (CNKI),SymMap database,Traditional Chinese Medicine System Pharmacology (TCMSP),were used to search and screen the active ingredients in G. affine,and related targets of active ingredients were collected from TCMSP database.The targets of rheumatoid arthritis were collected through GeneCards database and DisGeNET database. Cytoscape 3.7.1 software was used to construct the network diagram of “drug-component-disease-target”.The target protein PPI network was constructed on the STRING platform.Bar graphs of the top 30 key target proteins was drawn based on the “degree value” obtained from topological analysis.The drugs commonly used in the clinical treatment of rheumatoid arthritis were used as positive control and the active ingredients of G. affine were used for molecular docking with the key targets.Fourteen active components and 40 targets related to rheumatoid arthritis were obtained.GO enrichment analysis showed 1 249 entries,and KEGG pathway analysis showed that it was related to 113 pathways.Molecular docking showed that luteolin had the best binding ability with interleukin-6,matrix metalloproteinase-9 and tumor necrosis factor,and its binding energy was much higher than that of the positive control,suggesting that luteolin is the key ingredient in the treatment of rheumatoid arthritis.This study revealed the multi-component,multi-target,and multi-pathway effects of G. affine on the treatment of rheumatoid arthritis,and laid a foundation for the study of its treatment of rheumatoid arthritis.

Key words: Gnaphalium affine D.Don, rheumatoid arthritis, network pharmacology, molecular docking, mechanism of action

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