Exploration of the Active Ingredients and Mechanism of Action of Semiliquidambar Cathayensis in the Treatment of Rheumatoid Arthritis Based on UPLC-Q-TOF-MS/MS and Network Pharmacology
Objective To analyze the main components of alcohol extract of Semiliquidambar cathayensis by high performance liquid chromatography-quadrupole time-of-flight tandem mass spectrometry(UPLC-Q-TOF-MS/MS),and to further explore the effective substances and mechanism of action of Semiliquidambar cathayensis in anti-rheumatoid arthritis combined with network pharmacology.Methods The main chemical components of the alcohol extract of Semil-iquidambar cathayensis were analyzed according to the characterization of UPLC-Q-TOFMS/MS,and the Target of Semiliquidambar cathayensis was predicted according to Pubchem database and Swiss Target Prediction database.GeneCards database,OMIM database and PharmGkb data-base were used to obtain disease targets,and Venny mapping platform was used to obtain the intersection targets of composition and disease.The compound target interaction network and protein-protein interaction(PPI)network were constructed using String database and Cyto-scape 3.9.0 software,and core targets were screened.David database was used to conduct gene ontology(GO)function and Kyoto Encyclopedia of Genes and Genomes(KEGG)path-way enrichment analysis for potential core targets,and GO bilateral histogram and enrichment result analysis diagram were made.Cytoscape 3.9.0 software was used to construct the"active ingredient-target-disease-pathway"network diagram and the network diagram of active ingre-dients and potential targets.Molecular docking was performed with PyMOL and AutoDock Vina software.Results 84 components were identified and 43 active components were screened from the database,corresponding to 561 potential targets,among which 55 intersected with rheuma-toid arthritis.After PPI network analysis,10 core targets were obtained:IL-6,TNF,IL-1β,ALB,CCR5,PTGS2,TLR4,MMP9,NFKB1 and STAT1.5 active ingredients were obtained through the active ingredient-target network:glycyrrhizin,alismol C-23-acetate,ligustilide,ligustilide A and Xuexueoxalic acid.It mainly involves the following pathways:TNF signaling pathway,IL-17 sig-naling pathway,Toll-like receptor signaling pathway,C-type lectin receptor signaling pathway,lipids and atherosclerosis.The results of molecular docking showed good binding ability.Conclu-sion By combining UPLC-Q-TOF-MS/MS with network pharmacology and molecular docking methods,the anti-rheumatoid arthritis effects of Semiliquidambar cathayensis via multi-compo-nent,multi-target and multi-pathway were initially elucidated,which provided reference for fur-ther quality evaluation and pharmacological activity study of Semiliquidambar cathayensis.
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