Synthesis, characterization, DFT studies, antibacterial, cytotoxic and molecular docking studies of 3-chloro-1-[(6-nitro-1, 3-benzoxazol-2-yl) amino]-4-phenylazetidin-2-one derivatives

Abstract

3-chloro-1-[(6-nitro-1, 3-benzoxazol-2-yl) amino] is a novel heterocyclic compound. IR, 1H-NMR, 13C-NMR spectroscopic methods, and chemical analysis were used to discover -4-phenylazetidin-2-one derivatives. The 6-311++G (dp) basis set was used to optimise the molecular geometry of the synthesised compounds utilising the Density Functional Theory (DFT/B3LYP) approach in the ground state. The electrical and charge transport characteristics of synthesised compounds were used to determine the highest occupied Molecular Orbitals (HOMOs) and lowest unoccupied Molecular Orbitals (LUMOs). Frontier molecular orbitals, in addition to molecular electrostatic potential (MEP) (FMOs). On peripheral blood mononuclear cells (PBMCs), the cytotoxic activity of produced derivatives was examined, and the results were promising. The antioxidant activity of DPPH was investigated in vitro, with promising results. Furthermore, antibacterial assays with gram me positive and gram me negative bacteria strains, in combination with in silico docking interactions, suggest that the inhibitor has a high binding affinity for 2MGN, as evidenced by the ligand-receptor interaction.