Exploring the roles of Polygonati Rhizoma in delaying skin aging using network pharmacology and molecular docking

Abstract Polygonati Rhizoma has been reported to exhibit the ability to retard skin aging. However, the precise molecular mechanisms underlying remain largely elusive. In this study, we screened 9 active compounds in Polygonati Rhizoma using the TCMSP and SwissADME databases. Subsequently, 285 potential targets were identified via Swiss Target Prediction Database. Concurrently, 800 genes related to skin aging were retrieved from GeneCards, OMIM, and TTD databases. By intersecting these datasets with the potential targets of Polygonati Rhizoma, we pinpointed 17 overlapping genes. These genes were further subjected to GO function annotation and KEGG pathway analysis using DAVID database. A compound-target-pathway network was then constructed using Cytoscape software, highlighting two compounds (4’,5-dihydroxyflavone and baicalein) and six targets (MAPK1, MAPK10, MMP9, PTGS2, PDGFRB, and CYP1B1). Molecular docking revealed that the binding energy between 4’,5-dihydroxyflavone and baicalein with the six targets was less than − 5 kcal/mol, particularly for MMP9, PTGS2, and CYP1B1, indicating a stable interaction. The molecular dynamic simulations demonstrate that both ligands form stable complexes with MMP9 and PTGS2. Finally, the antioxidant capacity of 4’5-dihydroxyflavone and baicalein was evaluated in vitro, confirming significant antioxidant activity. Collectively, our findings provide a systematic foundation for elucidating the molecular mechanisms underlying the anti-aging effects of Polygonati Rhizoma and offer valuable insights into the development of anti-skin aging cosmetics.