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Current Computer-Aided Drug Design

Editor-in-Chief

ISSN (Print): 1573-4099
ISSN (Online): 1875-6697

Research Article

Network Pharmacology-based and Molecular Docking Combined with GEO Gene Chips to Investigate the Potential Mechanism of Duhuo Jisheng Decoction against Rheumatoid Arthritis

Author(s): Zhao Yang*, Zhen-Zhen Yuan and Xin-long Ma*

Volume 20, Issue 4, 2024

Published on: 05 June, 2023

Page: [405 - 415] Pages: 11

DOI: 10.2174/1573409919666230516110622

Price: $65

Abstract

Background: Rheumatoid Arthritis (RA) is a chronic autoimmune disease with various symptoms in patients. Duhuo Jisheng Decoction (DHJSD) has been used to treat RA in China for a long history as a classic TCM formula. However, the underlying pharmacological mechanism still needs to be elucidated.

Purpose: In the current study, we combined network pharmacology with molecular docking to investigate the potential mechanism of DHJSD treating RA.

Methods: The active compounds and related targets of DHJSD were obtained from the TCMSP database. The RA targets were retrieved from the GEO database. The PPI network of overlapping targets was constructed, whereas the core genes were selected by CytoNCA for molecular docking. GO and KEGG enrichment analysis were used to further explore the biological process and pathways of overlapping targets. On this basis, molecular docking was carried out to verify the interrelations of the main compounds and core targets.

Results: In this study, we found 81 active components corresponding to 225 targets of DHJSD. Moreover, 775 RA-related targets were obtained, of which 12 were shared between DHJSD targets and RA target genes. From GO and KEGG analysis, there were 346 GO items and 18 signaling pathways. As the molecular docking showed, the binding of components was stable with the core gene.

Conclusion: In conclusion, our works revealed the underlying mechanism of DHJSD for treating RA using network pharmacology and molecular docking, which provided a theoretical basis for further clinical application in the future.

Keywords: Duhuo jisheng decoction, rheumatoid arthritis, mechanism, network pharmacology, molecular docking, signaling pathways, TCM.

Graphical Abstract
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