Abstract
This study focused on the synthesis and evaluation of new isoxazoline (IIa-g) and pyrazoline (Va-Ve) derivatives as potential antimicrobial agents. Isoxazoline derivatives were synthesized by direct cyclization of chalcones with hydroxylamine, while pyrazolines were prepared by cyclizing amino-substituted chalcones with 2,4-dinitrophenylhydrazine. All synthesized compounds were characterized by their melting points, TLC, and spectral analysis using ATR-FTIR and NMR. In vitro screening demonstrated broad-spectrum activity against S. aureus, S. pyogenes, E. coli, P. aeruginosa, and C. albicans. Isoxazoline IIf and pyrazoline Ve exhibited strong activity with inhibition zones up to 37 mm and 30 mm, respectively. Compound Ve showed notable MIC values against C. albicans (15.625 µg /mL}) and P. aeruginosa (31.25 µg/mL). Molecular docking against bacterial (9NX5) and fungal (5TZ1) targets confirmed high binding affinities, with derivative IIc recording -8.279 kcal/mol against the fungal target and Va achieving -7.536 kcal/mol against the bacterial receptor. SwissADME predictions confirmed favorable pharmacokinetic profiles and drug-likeness for the active derivatives, identifying them as promising leads for antimicrobial drug design.
| Has the manuscript been published | not published |
|---|---|
| Intend to be published in the IJPS ? | Yes |
