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Pyrazole derivatives are recognized for their broad biological activity; however, further structural innovation is required to enhance antimicrobial efficacy and safety. Thus, new pyrazole-based candidates were designed and synthesized using 3-(4-chlorophenyl)-1-phenylpyrazol-4-yl-2-cyanoacryloyl chloride as a versatile precursor. A series of mono- and bidentate nucleophile-derived compounds was prepared and evaluated for antimicrobial activity against Gram-positive and Gram-negative bacteria and\n                    <jats:italic>Candida albicans<\/jats:italic>\n                    . Several derivatives exhibited potent antibacterial and antifungal activity, particularly against Gram-positive strains, with minimum inhibitory concentrations comparable to standard drugs. Most compounds showed low cytotoxicity toward HepG2 cells, which was further reduced upon antioxidant co-treatment. Notably, vitamin C and\n                    <jats:italic>N<\/jats:italic>\n                    -acetylcysteine showed synergistic enhancement of antimicrobial and antibiofilm effects. Molecular docking studies against dihydropteroate synthase (DHPS, PDB: 5U0V) revealed favorable binding interactions, with the thiophene-based derivative\n                    <jats:bold>10<\/jats:bold>\n                    displaying ligand efficiency comparable to the co-crystallized ligand 7VJ. Overall, these findings highlight pyrazole-based scaffolds as promising antimicrobial candidates with favorable biological profiles, providing a strong basis for further structural optimization.\n                  <\/jats:p>","DOI":"10.1038\/s41598-026-60094-9","type":"journal-article","created":{"date-parts":[[2026,7,10]],"date-time":"2026-07-10T10:35:38Z","timestamp":1783679738000},"update-policy":"https:\/\/doi.org\/10.1007\/springer_crossmark_policy","source":"Crossref","is-referenced-by-count":3,"title":["Design, synthesis, biological assessment, and integrated computational analysis of new pyrazole-based antimicrobial candidates"],"prefix":"10.1038","volume":"16","author":[{"given":"Eman A. 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