A bioinformatics investigation into molecular mechanism of Yinzhihuang granules for treating hepatitis B by network pharmacology and molecular docking verification

Sci Rep. 2020 Jul 10;10(1):11448. doi: 10.1038/s41598-020-68224-7.

Abstract

Yinzhihuang granules (YZHG) is a patented Chinese medicine for the treatment of hepatitis B. This study aimed to investigate the intrinsic mechanisms of YZHG in the treatment of hepatitis B and to provide new evidence and insights for its clinical application. The chemical compounds of YZHG were searched in the CNKI and PUBMED databases, and their putative targets were then predicted through a search of the SuperPred and Swiss Target Prediction databases. In addition, the targets of hepatitis B were obtained from TTD, PharmGKB and DisGeNET. The abovementioned data were visualized using Cytoscape 3.7.1, and network construction identified a total of 13 potential targets of YZHG in the treatment of hepatitis B. Molecular docking verification showed that CDK6, CDK2, TP53 and BRCA1 might be strongly correlated with hepatitis B treatment. Furthermore, GO and KEGG analyses indicated that the treatment of hepatitis B by YZHG might be related to positive regulation of transcription, positive regulation of gene expression, the hepatitis B pathway and the viral carcinogenesis pathway. Network pharmacology intuitively shows the multicomponent, multitarget and multichannel pharmacological effects of YZHG in the treatment of hepatitis B and provides a scientific basis for its mechanism of action.

Publication types

  • Research Support, Non-U.S. Gov't

MeSH terms

  • BRCA1 Protein / chemistry
  • BRCA1 Protein / genetics
  • Computational Biology*
  • Cyclin-Dependent Kinase 2 / chemistry
  • Cyclin-Dependent Kinase 2 / genetics
  • Cyclin-Dependent Kinase 6 / chemistry
  • Cyclin-Dependent Kinase 6 / genetics
  • Databases, Factual
  • Drugs, Chinese Herbal / chemistry*
  • Drugs, Chinese Herbal / therapeutic use
  • Hepatitis B / drug therapy*
  • Hepatitis B / virology
  • Humans
  • Medicine, Chinese Traditional*
  • Molecular Docking Simulation
  • Signal Transduction / drug effects
  • Tumor Suppressor Protein p53 / chemistry
  • Tumor Suppressor Protein p53 / genetics

Substances

  • BRCA1 Protein
  • Drugs, Chinese Herbal
  • Tumor Suppressor Protein p53
  • yin zhi huang
  • Cyclin-Dependent Kinase 2
  • Cyclin-Dependent Kinase 6