Novel oxazole based oxadiazole conjugates: Synthesis, DFT study and in silico confirmation as potent anti-diabetic agents

Novel oxazole derived oxadiazole derivatives (1-16) demonstrated anti-diabetic activity with inhibitory concentrations of 2.10 ± 0.10 µM for alpha-amylase and 2.40 ± 0.20 µM for alpha-glucosidase.

• All derivatives exhibited moderate to excellent anti-diabetic activity compared to the standard drug acarbose.
• Analog 8 emerged as the lead compound with the strongest anti-diabetic profile among the tested derivatives.
• Molecular docking studies indicated feasible interactions between the compounds and targeted enzymes, suggesting therapeutic potential.
• Density functional theory calculations confirmed the electronic structure, stability, and reactivity of the most potent molecules.
• ADMET analysis indicated favorable pharmacokinetic properties and toxicity profiles for these compounds.

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