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Mechanism of Caulis Sinomenii in Treating Rheumatoid Arthritis Based on Network Pharmacology and Molecular Docking
- WU Ziqi, GONG Bufan, WANG Jianchao, PENG Huayong
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Journal of Jishou University(Natural Sciences Edition), 2024, 45(6):
44-53.
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WU Ziqi, GONG Bufan, WANG Jianchao, PENG Huayong. Mechanism of Caulis Sinomenii in Treating Rheumatoid Arthritis Based on Network Pharmacology and Molecular Docking[J]. Journal of Jishou University(Natural Sciences Edition), 2024, 45(6): 44-53.
To study the mechanism of Caulis Sinomenii in the treatment of rheumatoid arthritis,network pharmacology and molecular docking were used to screen 6 main active ingredients of Caulis Sinomenii from the TCMSP database.268 drug targets corresponding to the active ingredients were obtained through the PubChem library and Swiss Target Prediction.Subsequently,5 706 targets for rheumatoid arthritis were obtained through GeneCards,DisGeNET,and OMIM databases.By utilizing the Venny 2.1.0 platform to draw Venn diagrams,178 intersection targets between the active ingredients of Caulis Sinomenii and rheumatoid arthritis diseases were identified.A network diagram illustrating the interaction between the active ingredients of Caulis Sinomenii and rheumatoid arthritis disease was constructed using Cytoscape 3.10.0.Additionally,a drug component target protein network diagram was created.GO enrichment analysis and KEGG pathway enrichment analysis were conducted using the DAVID database.Molecular docking simulation was performed between the target and the active ingredients of the drug using Autodock software.The results revealed that NR3C1,AKT1,SRC,PPARG,and JUN are the key target proteins for the anti-rheumatoid arthritis effect of Caulis Sinomenii.The GO enrichment analysis results indicated that biological processes mainly include G protein-coupled receptor signaling pathway,coupled to cyclic nucleotide second messenger G,vascular process in circulatory system,adenylate cyclase-modulating G protein-coupled receptor,peptidyl-serine phosphorylation,etc.The cellular components mainly include integral component of presynaptic membrane,intrinsic component of presynaptic membrane,membrane raft,membrane microdomain,etc.The molecular functions mainly involve nuclear receptor activity,ligand-activated transcription factor activity,catecholamine binding,protein tyrosine kinase activity,etc.According to the KEGG enriched bubble diagram,it can be inferred that the affected pathways include the cancer pathway,the neuroactive ligand receptor interaction pathway,and the inflammatory mediator regulatory pathway of the TRP channel.The molecular docking results indicated that the active ingredients,including β-sitosterol,razmanine,xylosterol,sinomenine,and levodontidine,are associated with the core targets NR3C1,AKT1,SRC,PPARG,and JUN,all showing good binding activity.The treatment of rheumatoid arthritis with Caulis Sinomenii may involve a multi-component,multi-target,and multi-pathway process,which includes regulating inflammatory cytokines,immune cells,cell cycles (such as apoptosis and burning),and osteoblasts and osteoclasts to treat rheumatoid arthritis.
