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In this study, three new mixed\u2010ligand complexes of Cr(III), Mn(II), and Fe(III) with nifuroxazide (NF) and 4\u2010chloro\u2010pyridine\u20102\u2010carboxylic acid (CP) were synthesized and comprehensively characterized. Spectroscopic, magnetic, and thermal analyses, supported by DFT calculations, confirmed octahedral coordination geometries, with CrPCNF and FePCNF behaving as 1:1 electrolytes (\n                    <jats:italic>\u039b<\/jats:italic>\n                    <jats:sub>m<\/jats:sub>\n                    \u00a0=\u00a040.52 and 40.55\u00a0\u03a9\n                    <jats:sup>\u22121<\/jats:sup>\n                    cm\n                    <jats:sup>2<\/jats:sup>\n                    mol\n                    <jats:sup>\u22121<\/jats:sup>\n                    , respectively), while MnPCNF (\n                    <jats:italic>\u039b<\/jats:italic>\n                    <jats:sub>m<\/jats:sub>\n                    \u00a0=\u00a011.32\u00a0 \u03a9\n                    <jats:sup>\u22121<\/jats:sup>\n                    cm\n                    <jats:sup>2<\/jats:sup>\n                    mol\n                    <jats:sup>\u22121<\/jats:sup>\n                    ) was non\u2010electrolytic. Density functional theory revealed reduced HOMO\u2010LUMO energy gaps and high electrophilicity indices for MnPCNF (3.14\u00a0eV;\n                    <jats:italic>\u03c9<\/jats:italic>\n                    = 19.44) and FePCNF (2.71\u00a0eV;\n                    <jats:italic>\u03c9<\/jats:italic>\n                    = 20.53), indicating enhanced chemical reactivity relative to the free ligands. Biological evaluation demonstrated a pronounced improvement in antibacterial, antifungal, and anti\u2010inflammatory activities upon metal complexation. Notably, the FePCNF complex exhibited the highest antibacterial activity (31.0\u00a0mm against\n                    <jats:italic>Bacillus subtilis<\/jats:italic>\n                    and 30\u00a0mm against\n                    <jats:italic>Klebsiella pneumoniae<\/jats:italic>\n                    ; MIC = 80\u00a0\u00b5M), superior antifungal efficacy (20\u00a0mm inhibition zones; MIC = 100\u00a0\u00b5M), and the strongest anti\u2010inflammatory response (25.07% inhibition at 500\u00a0\u00b5M; IC\n                    <jats:sub>50<\/jats:sub>\n                    = 71.23\u00a0\u00b5M). Molecular docking against\n                    <jats:italic>Escherichia coli<\/jats:italic>\n                    FabH and COX\u20102 enzymes corroborated the experimental results, with FePCNF showing the most favorable binding affinities (\u22128.90 and \u22129.50\u00a0kcal mol\n                    <jats:sup>\u22121<\/jats:sup>\n                    , respectively). Overall, these findings proposed that the Fe(III) mixed\u2010ligand complex might be a promising multifunctional candidate drug for further development as an antimicrobial and anti\u2010inflammatory agent.\n                  <\/jats:p>","DOI":"10.1002\/cbdv.202503479","type":"journal-article","created":{"date-parts":[[2026,3,8]],"date-time":"2026-03-08T18:58:10Z","timestamp":1772996290000},"update-policy":"https:\/\/doi.org\/10.1002\/crossmark_policy","source":"Crossref","is-referenced-by-count":0,"title":["Molecular Docking, DFT, and Structural Characterization of Cr(III), Mn(II), and Fe(III) Mixed\u2010Ligand Complexes With Nifuroxazide and 4\u2010Chloro\u2010Pyridine\u20102\u2010Carboxylic Acid: New Perspectives on Antibacterial and Anti\u2010Inflammatory Activity"],"prefix":"10.1002","volume":"23","author":[{"given":"Nourah","family":"Almulhim","sequence":"first","affiliation":[{"name":"Department of Chemistry College of Science King Faisal University  Al\u2010Ahsa Saudi Arabia"}],"role":[{"role":"author","vocabulary":"crossref"}]},{"ORCID":"https:\/\/orcid.org\/0000-0002-6610-393X","authenticated-orcid":false,"given":"Hany M. Abd","family":"El\u2010Lateef","sequence":"additional","affiliation":[{"name":"Department of Chemistry College of Science King Faisal University  Al\u2010Ahsa Saudi Arabia"}],"role":[{"role":"author","vocabulary":"crossref"}]},{"given":"Mai M.","family":"Khalaf","sequence":"additional","affiliation":[{"name":"Department of Chemistry College of Science King Faisal University  Al\u2010Ahsa Saudi Arabia"}],"role":[{"role":"author","vocabulary":"crossref"}]},{"given":"Aly","family":"Abdou","sequence":"additional","affiliation":[{"name":"Department of Chemistry Faculty of Science Sohag University  Sohag Egypt"}],"role":[{"role":"author","vocabulary":"crossref"}]}],"member":"311","published-online":{"date-parts":[[2026,3,2]]},"reference":[{"key":"e_1_2_9_2_1","doi-asserted-by":"publisher","DOI":"10.1038\/s41586\u2010019\u20101730\u20101"},{"key":"e_1_2_9_3_1","doi-asserted-by":"publisher","DOI":"10.1056\/NEJM199611073351907"},{"key":"e_1_2_9_4_1","doi-asserted-by":"publisher","DOI":"10.1086\/344656"},{"issue":"1","key":"e_1_2_9_5_1","first-page":"166","article-title":"Mixed Ligand Complexes Containing Schiff Bases and Their Biological Activities: A Short Review","volume":"11","author":"El\u2010Ajaily M.","year":"2018","journal-title":"Rasayan Journal of Chemistry"},{"key":"e_1_2_9_6_1","doi-asserted-by":"publisher","DOI":"10.1016\/j.molstruc.2021.130481"},{"key":"e_1_2_9_7_1","doi-asserted-by":"publisher","DOI":"10.1016\/j.saa.2004.06.021"},{"key":"e_1_2_9_8_1","doi-asserted-by":"publisher","DOI":"10.1016\/j.saa.2011.05.037"},{"key":"e_1_2_9_9_1","doi-asserted-by":"publisher","DOI":"10.1134\/S1070328422600280"},{"key":"e_1_2_9_10_1","doi-asserted-by":"publisher","DOI":"10.1007\/s10973\u2010017\u20106491\u20101"},{"issue":"8","key":"e_1_2_9_11_1","first-page":"432","article-title":"Synthesis and Biological Activity of Nifuroxazide and Analogs. 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