{"status":"ok","message-type":"work","message-version":"1.0.0","message":{"indexed":{"date-parts":[[2026,6,1]],"date-time":"2026-06-01T22:18:56Z","timestamp":1780352336620,"version":"3.54.1"},"reference-count":61,"publisher":"MDPI AG","issue":"13","license":[{"start":{"date-parts":[[2025,6,30]],"date-time":"2025-06-30T00:00:00Z","timestamp":1751241600000},"content-version":"vor","delay-in-days":0,"URL":"https:\/\/creativecommons.org\/licenses\/by\/4.0\/"}],"funder":[{"name":"FAPDF","award":["00193-00001849\/2023-49"],"award-info":[{"award-number":["00193-00001849\/2023-49"]}]},{"name":"FAPDF","award":["00193-0000828\/2024-97"],"award-info":[{"award-number":["00193-0000828\/2024-97"]}]},{"name":"FAPDF","award":["05038\/2022-2"],"award-info":[{"award-number":["05038\/2022-2"]}]},{"name":"CNPq","award":["00193-00001849\/2023-49"],"award-info":[{"award-number":["00193-00001849\/2023-49"]}]},{"name":"CNPq","award":["00193-0000828\/2024-97"],"award-info":[{"award-number":["00193-0000828\/2024-97"]}]},{"name":"CNPq","award":["05038\/2022-2"],"award-info":[{"award-number":["05038\/2022-2"]}]},{"name":"CAPES","award":["00193-00001849\/2023-49"],"award-info":[{"award-number":["00193-00001849\/2023-49"]}]},{"name":"CAPES","award":["00193-0000828\/2024-97"],"award-info":[{"award-number":["00193-0000828\/2024-97"]}]},{"name":"CAPES","award":["05038\/2022-2"],"award-info":[{"award-number":["05038\/2022-2"]}]},{"name":"FINEP","award":["00193-00001849\/2023-49"],"award-info":[{"award-number":["00193-00001849\/2023-49"]}]},{"name":"FINEP","award":["00193-0000828\/2024-97"],"award-info":[{"award-number":["00193-0000828\/2024-97"]}]},{"name":"FINEP","award":["05038\/2022-2"],"award-info":[{"award-number":["05038\/2022-2"]}]},{"name":"UnB","award":["00193-00001849\/2023-49"],"award-info":[{"award-number":["00193-00001849\/2023-49"]}]},{"name":"UnB","award":["00193-0000828\/2024-97"],"award-info":[{"award-number":["00193-0000828\/2024-97"]}]},{"name":"UnB","award":["05038\/2022-2"],"award-info":[{"award-number":["05038\/2022-2"]}]}],"content-domain":{"domain":[],"crossmark-restriction":false},"short-container-title":["Molecules"],"abstract":"<jats:p>The present work reports the synthesis and structural design of three novel Zn(II) complexes [Zn(L1)(CH3COO)(H2O)] (1), [Zn(L2)2] (2), and [Zn(L3)2] (3) with carbazate ligands, 2-acetylpyridine-methylcarbazate (HL1), 2-acetylpyridine-ethylcarbazate (HL2), and 2-acetylpyridine-benzylcarbazate (HL3). All compounds were characterized by spectroscopic methods, and the crystal structures of the complexes were elucidated by single-crystal X-ray. Based on the analysis, distorted square pyramid geometry is suggested for complex (1) and an octahedral geometry is suggested for complexes (2) and (3) with the ligands exhibiting an NNO-donor system. The 3D Hirshfeld surface and the 2D fingerprint plot were used to study the non-covalent interactions in the crystal structures. The in vitro antibacterial investigation of the free ligands and their complexes was performed against different strains of periodontopathogen bacteria. The Zn(II) complexes showed more potent antibacterial activity than the free ligand. Molecular docking studies showed the metal complexes as promising candidates for further therapeutic exploration, particularly in targeting the ATP-binding cassette transporter with peptidase domain of the cariogenic bacteria S. mutans (PDB code 5XE9) and the prolyl tripeptidyl aminopeptidase from P. gingivalis anaerobic bacteria (PDB code 2EEP) inhibition.<\/jats:p>","DOI":"10.3390\/molecules30132822","type":"journal-article","created":{"date-parts":[[2025,6,30]],"date-time":"2025-06-30T11:37:51Z","timestamp":1751283471000},"page":"2822","update-policy":"https:\/\/doi.org\/10.3390\/mdpi_crossmark_policy","source":"Crossref","is-referenced-by-count":2,"title":["Exploring the Structural Design, Antibacterial Activity, and Molecular Docking of Newly Synthesized Zn(II) Complexes with NNO-Donor Carbazate Ligands"],"prefix":"10.3390","volume":"30","author":[{"ORCID":"https:\/\/orcid.org\/0000-0002-3736-6861","authenticated-orcid":false,"given":"Claudia C.","family":"Gatto","sequence":"first","affiliation":[{"name":"Laboratory of Inorganic Synthesis and Crystallography, Institute of Chemistry, University of Brasilia, Bras\u00edlia 70904-970, DF, Brazil"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Daniel J. de","family":"Siqueira","sequence":"additional","affiliation":[{"name":"Laboratory of Inorganic Synthesis and Crystallography, Institute of Chemistry, University of Brasilia, Bras\u00edlia 70904-970, DF, Brazil"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Eduardo de A.","family":"Duarte","sequence":"additional","affiliation":[{"name":"Laboratory of Inorganic Synthesis and Crystallography, Institute of Chemistry, University of Brasilia, Bras\u00edlia 70904-970, DF, Brazil"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"ORCID":"https:\/\/orcid.org\/0000-0003-1365-177X","authenticated-orcid":false,"given":"\u00c9rica C. M.","family":"Nascimento","sequence":"additional","affiliation":[{"name":"Laboratory of Computational Chemistry, Institute of Chemistry, University of Brasilia, Bras\u00edlia 70904-970, DF, Brazil"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"ORCID":"https:\/\/orcid.org\/0000-0001-8677-3239","authenticated-orcid":false,"given":"Jo\u00e3o B. L.","family":"Martins","sequence":"additional","affiliation":[{"name":"Laboratory of Computational Chemistry, Institute of Chemistry, University of Brasilia, Bras\u00edlia 70904-970, DF, Brazil"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"ORCID":"https:\/\/orcid.org\/0000-0002-6060-379X","authenticated-orcid":false,"given":"Mariana B.","family":"Santiago","sequence":"additional","affiliation":[{"name":"Laboratory of Antimicrobial Testing, Institute of Biomedical Sciences, University of Uberl\u00e2ndia, Campus Umuarama, Uberl\u00e2ndia 38405-320, MG, Brazil"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"ORCID":"https:\/\/orcid.org\/0000-0001-6644-2045","authenticated-orcid":false,"given":"Nagela B. S.","family":"Silva","sequence":"additional","affiliation":[{"name":"Laboratory of Antimicrobial Testing, Institute of Biomedical Sciences, University of Uberl\u00e2ndia, Campus Umuarama, Uberl\u00e2ndia 38405-320, MG, Brazil"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"ORCID":"https:\/\/orcid.org\/0000-0001-8634-6878","authenticated-orcid":false,"given":"Carlos H. G.","family":"Martins","sequence":"additional","affiliation":[{"name":"Laboratory of Antimicrobial Testing, Institute of Biomedical Sciences, University of Uberl\u00e2ndia, Campus Umuarama, Uberl\u00e2ndia 38405-320, MG, Brazil"}],"role":[{"vocabulary":"crossref","role":"author"}]}],"member":"1968","published-online":{"date-parts":[[2025,6,30]]},"reference":[{"key":"ref_1","doi-asserted-by":"crossref","first-page":"116","DOI":"10.1159\/000510979","article-title":"Oral Microbiota and Cancer Development","volume":"88","author":"Tuominen","year":"2021","journal-title":"Pathobiology"},{"key":"ref_2","doi-asserted-by":"crossref","first-page":"14","DOI":"10.1038\/s41368-022-00163-7","article-title":"Oral Microbiota in Human Systematic Diseases","volume":"14","author":"Peng","year":"2022","journal-title":"Int. J. 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