Microwave-assisted synthesis of (3,5-disubstituted isoxazole)-linked benzimidazolone derivatives: DFT calculations and biological activities

摘要: The present work describes the synthesis, characterization, and biological activities of a novel series isoxazole linked benzimidazolones. structures target compounds intermediates were characterized by 1H NMR, 13C HRMS. Furthermore, all isolated molecules evaluated for their antioxidant antimicrobial activities. Some these found to be most potent agents. Moreover, exhibited significant scavenging activity on DPPH assay. Besides, compounds’ chemical reactivity was also assessed theoretically through Conceptual Density Functional Theory (CDFT) indices. wB97X-D/cc-pVDZ calculation allowed classify some derivatives as moderate-to-strong electrophiles strong nucleophiles.