To explore the therapeutic mechanism of Baojin Lisu Decoction in the treatment of sepsis-in-duced acute lung injury based on network pharmacology and molecular docking technology
Objective Based on network pharmacology and molecular docking technology,to explore the effective components and thera-peutic mechanism of Baojin Lisu Decoction(BJLS)in the treatment of sepsis-induced acute lung injury(ALI).Methods(1).Based on network pharmacology,the effective components of BJLS and the key targets and signaling pathways for the treatment of sepsis-induced ALI were predicted.The effective components of BJLS were screened by using the authoritative databases of traditional Chi-nese medicine(TCMSP,TCMID)and ADME parameters.The targets of effective components were predicted by PuBchem and Swis-sTargetPrediction databases,and the related disease targets of sepsis-induced ALI were retrieved by OMIM,DrugBank,GeneCards,PharmGkb and TTD databases.After the intersection of component targets and disease targets,the potential targets for the treatment of diseases were obtained.The predicted pharmacodynamic components and the potential targets obtained after intersection were used to con-struct and analyze the'drug-component-target'network by Cytoscape software,and the top 6 key pharmacodynamic components were selected according to Degree.Gene ontology(GO)analysis and genome encyclopedia(KEGG)pathway annotation analysis were per-formed on potential targets after R language operation to predict the treatment of sepsis ALI signaling pathway.(2).Based on molecular docking technology to predict the binding ability of main pharmacodynamic components and main key targets:The main pharmacodyna-mic components of the top 6 in the'Drug-Component-Target'network diagram Degree were selected to dock with the main 6 key tar-gets in the PPI network.Results(1)56 active components were screened from BJLS.The key active components were kaempferol,reni-form senecionine,pectin,scrophularin,stemonine,naringenin and so on.(2)There were 3878 disease targets related to sepsis ALI,440 drug-disease intersection targets,and 38 key targets.The main key targets were STAT3,SRC,HSP90AA1,AKT1,PTPN11,MAPK3,etc.(3)Through KEGG analysis and screening of potential targets,PI3K-AKT,NF-κB,MAPK,TNF,Toll,TLR,JAK-STAT and other signaling pathways are closely related to sepsis ALI.(4)The results of molecular docking showed that the main key tar-gets and main active ingredients had good binding activity,among which the correlation between Xuandansu-MAPK3 binding activity was the best.Gene function and signaling pathway analysis showed that these targets were involved in biological processes such as re-sponse to bacterial-derived molecules,cell response to chemical stress,response to lipopolysaccharide,positive regulation of external stimulus response,response to xenobiotic stimulation,positive regulation of MAPK cascade,positive regulation of kinase activity,etc.,and were involved in multiple inflammatory response pathways,multiple signaling pathways involving immune regulation and anti-oxida-tive stress.The established'drug-component-target'co-expression network reflects the synergistic mechanism of BJLS multi-com-ponent,multi-target and multi-pathway.Conclusion BJLS has the characteristics of multi-component,multi-target and multi-channel synergy.It can play a therapeutic role in sepsis ALI by inhibiting inflammatory response,regulating immune response,resisting pathogenic microorganisms,resisting oxidative stress,inhibiting apoptosis and maintaining cell endothelial integrity through the action of pharmacodynamic components and related targets and pathways.
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