Network pharmacology prediction and molecular docking-based strategy to explore the potential mechanism of Huanglian Jiedu Decoction against sepsis

• Published in: Computers in biology and medicine Vol. 144; p. 105389
• Main Authors: Li, Xing, Wei, Shizhang, Niu, Shengqi, Ma, Xiao, Li, Haotian, Jing, Manyi, Zhao, Yanling
• Format: Journal Article
• Language: English
• Published: United States Elsevier Ltd 01.05.2022; Elsevier Limited
• Subjects: 1-Phosphatidylinositol 3-kinase; AKT protein; Alzheimer's disease; Apoptosis; Bioinformatics; Biological activity; Chinese medicine; DNA-directed RNA polymerase; Drugs, Chinese Herbal - pharmacology; Drugs, Chinese Herbal - therapeutic use; Gene regulation; Huanglian Jiedu decoction; Humans; Hypoxia; Infections; Intensive care; Kaempferol; Ligands; MAP kinase; Molecular docking; Molecular Docking Simulation; Network Pharmacology; Pharmacology; Phosphatidylinositol 3-Kinases; Proteins; Quercetin; RelA protein; RNA polymerase II; Sepsis; Sepsis - drug therapy; Signal transduction; Signaling; Software; Transcription; Visualization; OB; Huanglian Jiedu decoction; DL; Sepsis; Network pharmacology; ICU; HLJDD; Molecular docking; TCM
• ISSN: 0010-4825; 1879-0534
• DOI: 10.1016/j.compbiomed.2022.105389

Huanglian Jiedu Decoction (HLJDD) is a classical herbal formula with potential efficacy in the treatment of sepsis. However, the main components and potential mechanisms of HLJDD remain unclear. This study aims to initially clarify the potential mechanism of HLJDD in the treatment of sepsis based on network pharmacology and molecular docking techniques. The principal components and corresponding protein targets of HLJDD were searched on TCMSP, BATMAN-TCM and ETCM and the compound-target network was constructed by Cytoscape3.8.2. Sepsis targets were searched on OMIM and DisGeNET databases. The intersection of compound target and disease target was obtained and the coincidence target was imported into STRING database to construct a PPI network. We further performed GO and KEGG enrichment analysis on the targets. Finally, molecular docking study was approved for the core target and the active compound. There are 257 nodes and 792 edges in the component target network. The compounds with a higher degree value are quercetin, kaempferol, and wogonin. The protein with a higher degree in the PPI network is JUN, RELA, TNF. GO and KEGG analysis showed that HLJDD treatment of sepsis mainly involves positive regulation of transcription from RNA polymerase II promoter, negative regulation of apoptosis process, response to hypoxia and other biological processes. The signaling pathways mainly include PI3K-AKT, MAPK, TNF signaling pathway. The molecular docking results showed that quercetin, kaempferol and wogonin have higher affinity with JUN, RELA and TNF. This study reveals the active ingredients and potential molecular mechanism of HLJDD in the treatment of sepsis, and provides a reference for subsequent basic research. •Network pharmacology was utilized to determine the mechanisms and targets of HLJDD.•Molecular docking elucidated three key anti-sepsis components in HLJDD.•The combining of molecular docking and network pharmacology provides a way for the study of traditional Chinese medicine.