Integrated bioinformatics and network pharmacology to identify the therapeutic target and molecular mechanisms of Huangqin decoction on ulcerative Colitis

Sci Rep. 2022 Jan 7;12(1):159. doi: 10.1038/s41598-021-03980-8.

Abstract

Huangqin decoction (HQD) is a Traditional Chinese Medicine formula for ulcerative colitis. However, the pharmacology and molecular mechanism of HQD on ulcerative colitis is still unclear. Combined microarray analysis, network pharmacology, and molecular docking for revealing the therapeutic targets and molecular mechanism of HQD against ulcerative colitis. TCMSP, DrugBank, Swiss Target Prediction were utilized to search the active components and effective targets of HQD. Ulcerative colitis effective targets were obtained by microarray data from the GEO database (GSE107499). Co-targets between HQD and ulcerative colitis are obtained by Draw Venn Diagram. PPI (Protein-protein interaction) network was constructed by the STRING database. To obtain the core target, topological analysis is exploited by Cytoscape 3.7.2. GO and KEGG enrichment pathway analysis was performed to Metascape platform, and molecular docking through Autodock Vina 1.1.2 finished. 161 active components with 486 effective targets of HQD were screened. 1542 ulcerative colitis effective targets were obtained with |Log2FC|> 1 and adjusted P-value < 0.05. The Venn analysis was contained 79 co-targets. Enrichment analysis showed that HQD played a role in TNF signaling pathway, IL-17 signaling pathway, Th17 cell differentiation, etc. IL6, TNF, IL1B, PTGS2, ESR1, and PPARG with the highest degree from PPI network were successfully docked with 19 core components of HQD, respectively. According to ZINC15 database, quercetin (ZINC4175638), baicalein (ZINC3871633), and wogonin (ZINC899093) recognized as key compounds of HQD on ulcerative colitis. PTGS2, ESR1, and PPARG are potential therapeutic targets of HQD. HQD can act on multiple targets through multi-pathway, to carry out its therapeutic role in ulcerative colitis.

Publication types

  • Research Support, Non-U.S. Gov't

MeSH terms

  • Anti-Inflammatory Agents / isolation & purification
  • Anti-Inflammatory Agents / pharmacology*
  • Colitis, Ulcerative / drug therapy*
  • Colitis, Ulcerative / immunology
  • Colitis, Ulcerative / metabolism
  • Colitis, Ulcerative / pathology
  • Colon / drug effects*
  • Colon / immunology
  • Colon / metabolism
  • Colon / pathology
  • Computational Biology*
  • Cyclooxygenase 2 / genetics
  • Cyclooxygenase 2 / metabolism
  • Cytokines / metabolism
  • Databases, Genetic
  • Drugs, Chinese Herbal / isolation & purification
  • Drugs, Chinese Herbal / pharmacology*
  • Estrogen Receptor alpha / genetics
  • Estrogen Receptor alpha / metabolism
  • Flavanones / isolation & purification
  • Flavanones / pharmacology
  • Gastrointestinal Agents / isolation & purification
  • Gastrointestinal Agents / pharmacology*
  • Gene Regulatory Networks
  • Humans
  • Molecular Docking Simulation
  • Network Pharmacology*
  • Oligonucleotide Array Sequence Analysis
  • PPAR gamma / genetics
  • PPAR gamma / metabolism
  • Protein Interaction Maps
  • Quercetin / isolation & purification
  • Quercetin / pharmacology
  • Scutellaria baicalensis* / chemistry
  • Systems Integration*
  • Th17 Cells / drug effects
  • Th17 Cells / immunology
  • Th17 Cells / metabolism

Substances

  • Anti-Inflammatory Agents
  • Cytokines
  • Drugs, Chinese Herbal
  • ESR1 protein, human
  • Estrogen Receptor alpha
  • Flavanones
  • Gastrointestinal Agents
  • PPAR gamma
  • PPARG protein, human
  • baicalein
  • Quercetin
  • Cyclooxygenase 2
  • PTGS2 protein, human
  • wogonin