Green approach to the synthesis of 3,4-dihydropyrimidinone with zirconyl oxychloride as catalyst: In vitro antidiabetic evaluation, molecular dynamic simulation, density functional theory and toxicity assessment

Compounds 4g, 4i, and 4e exhibited significant antidiabetic activity in enzyme inhibition assays.

• Synthesis of 3,4-dihydropyrimidinone derivatives was achieved using zirconyl oxychloride as a catalyst.
• The antioxidant activity of compounds 4j and 4a effectively inhibited DPPH and nitric oxide free radicals.
• Molecular docking revealed strong binding interactions with target proteins, with scores of -7.198 kcal/mol for α-amylase and -6.242 kcal/mol for α-glucosidase.
• In-silico toxicity predictions suggest that the synthesized compounds may be less harmful.
• Hepatotoxicity and clinical toxicity studies indicate general safety and minimal risk of liver injury.

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