Exploring the active ingredients and potential mechanisms of Shufeng Jiedu capsule in the treatment of acute lung injury based on network pharmacology and molecular docking
10.3969/j.issn.1008-9691.2023.06.003
- VernacularTitle:基于网络药理学及分子对接探讨疏风解毒胶囊治疗急性肺损伤的活性成分与潜在机制
- Author:
Yunfei ZHANG
1
Author Information
1. 天津市天津医院,天津 300211
- Keywords:
Shufeng Jiedu capsule;
Acute lung injury;
Network pharmacology;
Molecular docking;
Hypoxia-inducible factor-1
- From:
Chinese Journal of Integrated Traditional and Western Medicine in Intensive and Critical Care
2023;30(6):651-656
- CountryChina
- Language:Chinese
-
Abstract:
Objective To explore the bioactive constituents of Shufeng Jiedu capsule and its potential mechanism in the treatment of acute lung injury(ALI)via network pharmacology,bioinformatics analysis and molecular docking methods.Methods The bioactive constituents of Shufeng Jiedu capsule were searched from the Traditional Chinese Medicine Systems Pharmacology Database and Analysis Platform(TCMSP)database.The putative targets of Shufeng Jiedu capsule were obtained from TCMSP and Swiss Targets Predicion website.Targets associated with ALI were obtained from 5 disease target prediction databases,including DisGeNET,GeneCard,Online Mendelian Inheritance in Man(OMIM),Therapeutic Target Database(TTD),and National Center for Biotechnology Information(NCBI).The intersecting targets between drug-related targets and disease-related targets were defined as potential therapeutic targets of Shufeng Jiedu capsules in the treatment of ALI.A regulative network among drug,ingredients and potential therapeutic targets was explored,and it was further visualized by Cytoscape 2.6.1 software.The key bioactive ingredients and core therapeutic targets were speculated according to the topological parameters.Kyoto Encyclopedia of Genes and Genomes(KEGG)analysis was applied to the potential therapeutic targets.AutoDock Vina 1.1.2 was used to perform molecular docking and the docking results were visualized by PyMol software.Results A total of 170 bioactive constituents of Shufeng Jiedu capsule were obtained from TCMSP database,and 104 potential therapeutic targets of ALI were obtained in the present study.Quercetin,Luteolin,Wogonin,Kaempferol,and Acacetin were taken as putatively key constituents via the drug-ingredients-targets network.Prostaglandin endoperoxidase 2(PTGS2),nitric oxide synthase 2(NOS2),glycogen synthase kinase-3β(GSK-3β),PIM1 kinase and peroxisome proliferator-activated receptor gene(PPARG)were identified as the hub targets and hypoxia-inducible factor-1(HIF-1)pathway et al was considered as the key pathway of Shufeng Jiedu capsule through KEGG analysis.Molecular docking showed a stable affinity between the key compounds and the hub targets,confirming the accuracy of the network pharmacology screening results.Conclusion The mechanism of Shufeng Jiedu capsule in treating ALI involves multiple active ingredients,therapeutic targets,and signaling pathways,which can provide new ideas for the clinical treatment of ALI.
