Network pharmacology and molecular docking study on the active ingredients of qidengmingmu capsule for the treatment of diabetic retinopathy

Sci Rep. 2021 Apr 1;11(1):7382. doi: 10.1038/s41598-021-86914-8.

Abstract

Diabetic retinopathy (DR) is a leading cause of irreversible blindness globally. Qidengmingmu Capsule (QC) is a Chinese patent medicine used to treat DR, but the molecular mechanism of the treatment remains unknown. In this study, we identified and validated potential molecular mechanisms involved in the treatment of DR with QC via network pharmacology and molecular docking methods. The results of Ingredient-DR Target Network showed that 134 common targets and 20 active ingredients of QC were involved. According to the results of enrichment analysis, 2307 biological processes and 40 pathways were related to the treatment effects. Most of these processes and pathways were important for cell survival and were associated with many key factors in DR, such as vascular endothelial growth factor-A (VEGFA), hypoxia-inducible factor-1A (HIF-1Α), and tumor necrosis factor-α (TNFα). Based on the results of the PPI network and KEGG enrichment analyses, we selected AKT1, HIF-1α, VEGFA, TNFα and their corresponding active ingredients for molecular docking. According to the molecular docking results, several key targets of DR (including AKT1, HIF-1α, VEGFA, and TNFα) can form stable bonds with the corresponding active ingredients of QC. In conclusion, through network pharmacology methods, we found that potential biological mechanisms involved in the alleviation of DR by QC are related to multiple biological processes and signaling pathways. The molecular docking results also provide us with sound directions for further experiments.

Publication types

  • Research Support, Non-U.S. Gov't

MeSH terms

  • Algorithms
  • Apoptosis
  • Autophagy
  • Computational Biology
  • Diabetic Retinopathy / drug therapy*
  • Drugs, Chinese Herbal*
  • Eye Diseases / drug therapy
  • Eye Diseases / metabolism
  • Humans
  • Hypoxia-Inducible Factor 1, alpha Subunit / metabolism
  • Inflammation
  • Ligands
  • Medicine, Chinese Traditional
  • Models, Molecular
  • Molecular Docking Simulation
  • Protein Binding
  • Protein Interaction Mapping
  • Proto-Oncogene Proteins c-akt / metabolism
  • Signal Transduction / drug effects
  • Tumor Necrosis Factor-alpha / metabolism
  • Vascular Endothelial Growth Factor A / metabolism

Substances

  • Drugs, Chinese Herbal
  • HIF1A protein, human
  • Hypoxia-Inducible Factor 1, alpha Subunit
  • Ligands
  • TNF protein, human
  • Tumor Necrosis Factor-alpha
  • VEGFA protein, human
  • Vascular Endothelial Growth Factor A
  • AKT1 protein, human
  • Proto-Oncogene Proteins c-akt