Investigation on four new benzoxazole derivatives: Desing, synthesis, ADMET, DFT calculation, antimicrobial activity, and molecular docking

• Four new benzoxazole derivatives were synthesized. • Spectroscopic and elemental analysis were reported. • DFT and molecular docking calculations have been performed in detail. • Theoretical ADMET properties of the new benzoxazole derivatives were computed. • Antimicrobial activities against some bacteria and fungus were determined. This study presented the synthesis, antimicrobial activity, and theoretical studies of four original benzoxazole derivatives, M3-M6. Benzoxazole derivatives were synthesized in three steps and characterized using spectroscopic ( 1 H NMR, 13 C NMR, FT-IR) and elemental analysis techniques. The antimicrobial activity of M3-M6 was assessed using the in vitro microdilution technique against Gram (+) and Gram (-) bacteria and fungi. MIC values are generally reported to be between 64 and 256 μg/mL. The docking studies evaluated the compounds' interactions with the DNA gyrase enzyme (PDB: 4KTN ). The compounds' molecular structure has been modeled using DFT at the B3LYP/6–311++ G (d,p) level. DFT has been used to predict the chemical parameters, the HOMO and LUMO orbital isosurfaces, and the optimal geometrical form. MEP surface analyses have been performed to investigate benzoxazole derivatives' electrophilic and nucleophilic states. Predicted ADMET profiles of the compounds were also calculated.