Mechanism And Molecular Docking Analysis Of Huoluoxiaoling Dan In The Treatment Of Osteoarthritis Based On Network Pharmacology

The network pharmacology method was used to explore the mechanism of action of Huoluoxiaoling Dan in the treatment of osteoarthritis,and the molecular docking verification was carried out through computer-aided technology,which provided theoretical guidance and reference for clinical medication.Methods: The TCMSP platform was used to search and screen the active ingredients of the drugs in the Huoluoxiaoling Dan,and the potential targets of osteoarthritis were searched in the databases of Gene Cards,OMIM,TTD,Drug Bank,and Dis Ge Net,and the Venny map was drawn to find the intersection target genes.Enter the intersecting target genes into the STRING database,construct the PPI network diagram,use Cytoscape software,select Analyze Network for target analysis,select Centi Scape2.2Menu plug-in in Apps,set the conditions as "Degree","Closeness","Betweenness" for analysis,and screen the core targets.The intersection targets were then input to Metascape for GO enrichment function analysis and KEGG pathway analysis.Autodock-vina software is used to perform molecular docking of compound components to targets.Use the drawing software Pymol to visualize the results.Results: 1.In this study,a total of 120 active ingredients and 231 related target genes were included,and the active ingredients with good pharmacokinetics were mainly quercetin,luteolin,β-sitosterol,tanshinone IIA,stigmasterol,etc.2.A total of 3914 target genes related to osteoarthritis were obtained through screening,and 161 intersecting targets were shared with drugs.The intersection targets were imported into the STRING database,analyzed by the Centi Scape2.2Menu plugin,and screened to obtain 10 core targets,including 10 nodes and 45 edges,and the target genes with higher degree values were AKT1,TNF,TP53,IL6,VEGFA,JUN,IL1 B,CASP3,STAT3,PTGS2,etc.3.1994 BP(biological process)related items were obtained by GO enrichment analysis,mainly enriching in cell response to nitrogen compounds,cell response to organic nitrogen compounds,cell response to organic cyclic compounds,response to peptides and response to hormones;There are 194 KEGG signaling pathways,mainly involving cancer pathways,lipid and atherosclerosis,human cytomegalovirus infection,IL-17 signaling pathway,Th17 cell differentiation,C-type lectin receptor signaling pathway,cellular senescence,apoptosis,p53 signaling pathway,PI3K-Akt signaling pathway,TNF signaling pathway,Erb B signaling pathway and other pathways.4.The results of molecular docking showed that the active ingredients and target proteins in the active elixir had relatively stable binding ability.Conclusion: In the process of treating OA,the active ingredients that may be more important mainly have therapeutic effects on osteoarthritis,such as oxidative stress,anti-inflammatory,regulating chondrocytes metabolism and reducing apoptosis.Moreover,it contains a variety of compound active ingredients,involving a variety of signaling pathways and biological processes,which is consistent with the holistic view of treatment required by Chinese medicine in the treatment of diseases.