Ag 2 WO 4 nanocatalyst-driven green synthesis of pyrano2,3- d pyrimidinones: an integrated experimental, DFT, and cytotoxic investigation

Key Points

• To explore the green synthesis of pyrano[2,3-d]pyrimidinones using Ag2WO4 nanoparticles and assess their cytotoxicity.
• Utilized Ag2WO4 nanoparticles as a catalyst in aqueous ethanol for synthesis.
• Performed DFT and molecular docking studies to support experimental findings.
• Conducted MD simulations and ADME profiling to assess properties.
• Investigated in vitro cytotoxicity against A549 cancer cells.
• Successful synthesis of pyrano[2,3-d]pyrimidinones using nanocatalysts was achieved.
• Promising cytotoxic effects observed in A549 cells, indicating potential therapeutic applications.
• DFT and molecular docking confirmed favorable interactions at the molecular level.