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Two lipophilic chalcone derivatives bearing nitro ( J1 ) and nitrile ( J2 ) groups were synthesized and characterized. Molecular docking against enoyl reductase (1C14), MurA (1UAE), and DNA gyrase (4URM) showed that J1 exhibited the strongest binding to 1C14 (−7.61 kcal/mol), while J2 showed the highest affinity to 1UAE (−8.07 kcal/mol), outperforming reference antibiotics. Both compounds displayed competitive interactions with DNA gyrase, with binding patterns comparable to natural bioactives (allicin, quercetin, curcumin). These results highlight chalcone macromolecules as promising antibacterial candidates.
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Alheety et al. (2026) studied this question.
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