Synthesis, crystal structures, computational studies and α-amylase inhibition of three novel 1,3,4-oxadiazole derivatives

Abstract

Oxadiazoles have broad range of biological applications and have been investigated widely by the scientific community. In this study, we report the synthesis, X-ray diffraction, density functional theory (DFT) and α-amylase inhibition activities of three 1,3,4-oxadiazole derivatives (1–3). The compounds are synthesized in good yields (70–83%) and their structures are confirmed through different spectro-analytical techniques and single crystal X-ray diffraction. Density functional theory (DFT) calculations are performed to validate not only X-ray results, but also to investigate the dispersion of charges and reactivity through frontier molecular orbitals and molecular electrostatic potential (MEP) analyses. α-Amylase inhibition assay is performed in order to find out the enzyme inhibitory potential of the synthesized compounds (1–3). The low IC50 value (86.83 ± 0.23 μg/mL) of compound 2 reflects the potential α-amylase inhibitory activity of the compound as compared to others.