Exploring the mechanism of Si-Miao-Yong-An decoction on heart failure based on molecular docking and network pharmacology

J Asian Nat Prod Res. 2024 Dec;26(12):1502-1529. doi: 10.1080/10286020.2024.2370409. Epub 2024 Jul 3.

Abstract

The SwissTargetPrediction was employed to predict the potential drug targets of the active component of Si-Miao-Yong-An decoction (SMYAD). The therapeutic targets for HF were searched in the Genecard database, and Cytoscape3.9.1 software was used to construct the "drug-component-target-disease network" diagram. In addition, the String platform was used to construct Protein-Protein Interaction (PPI) network, and the DAVID database was used for GO and KEGG analysis. AutoDockTools-1.5.6 software was used for molecular docking verification. Network pharmacology studies have shown that AKT 1, ALB, and CASP 3 are the key targets of action of SMYAD against heart failure. The active compounds are quercetin and kaempferol.

Keywords: Si-Miao-Yong-An decoction; drug targets; heart failure; network pharmacology; signaling pathways.

MeSH terms

  • Caspase 3 / metabolism
  • Drugs, Chinese Herbal* / chemistry
  • Drugs, Chinese Herbal* / pharmacology
  • Heart Failure* / drug therapy
  • Humans
  • Kaempferols / chemistry
  • Kaempferols / pharmacology
  • Molecular Docking Simulation*
  • Molecular Structure
  • Network Pharmacology*
  • Protein Interaction Maps / drug effects
  • Proto-Oncogene Proteins c-akt / metabolism
  • Quercetin / chemistry
  • Quercetin / pharmacology

Substances

  • Drugs, Chinese Herbal
  • Kaempferols
  • kaempferol
  • Quercetin
  • Proto-Oncogene Proteins c-akt
  • Caspase 3
  • CASP3 protein, human
  • AKT1 protein, human