DFT analysis and in vitro studies of isoxazole derivatives as potent antioxidant and antibacterial agents synthesized via one-pot methodology

Isoxazole and its derivatives derived from natural resources are very few. However, they have several applications in pharmaceutical industries, including antimicrobial, antitumor, anticancer, antifungal, antibacterial activities. As a result, this research aimed to design novel one-pot green approach synthesize new oxazole derivatives. The were further explored for their antioxidant activities together with density functional theory (DFT) analysis. Characterization of newly synthesized moieties was done by IR, 1H NMR, 13C CHN analysis, & single-crystal X-ray Crystallography. Further, these compounds examined potential using Gentamycin as standard drug against S. aureus E. coli bacterial strains. 4a, 4c, 4d, 4f, 4j, 4k possessed excellent former, while 4c 5 showed the highest activity later one. also analyzed free radical scavenging (ABTS. DPPH assays), total capacity. Here also, 4e, 4k, 4l, 4m, exhibited most promising results. Finally, DFT analysis achieved B3LYP methodology 6–311 + G(d,p) basis set study electronic structure molecules chemical reactivity descriptors such hardness (η), Mulliken electronegativity (χ), (μ) electrophilicity (ω). These properties calculated levels predicted frontier molecular orbitals energy gap.