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The reaction of ATBS with transition metal salts of Cu(II), Co(II), Ni(II), and Mn(II) afforded the corresponding ATBS\u2013M complexes. Results from physicochemical and spectral analyses, such as elemental analysis, infrared, UV\u2013Vis spectroscopy, magnetic susceptibility, and molar conductance, revealed a nonelectrolytic nature with octahedral (O<jats:sub>h<\/jats:sub>) geometry and a metal\/ligand ratio of 1:2 for Cu(II), Co(II), and Ni(II), but 1:1 for the Mn(II) complex. The density functional theory (DFT) calculations are correlated very well with the proposed structure and molecular geometry of the complexes as [M(ATBS)<jats:sub>2<\/jats:sub>] (M\u2009=\u2009Cu, Co, and Ni) and [Mn(ATBS)(H<jats:sub>2<\/jats:sub>O)<jats:sub>2<\/jats:sub>]. Significantly, the prepared compounds showed strong inhibition activity for a wide spectrum of bacteria (<jats:italic>Escherichia coli<\/jats:italic>, <jats:italic>Bacillus subtilis<\/jats:italic>, and <jats:italic>Staphylococcus aureus<\/jats:italic>) and fungi (<jats:italic>Candida albicans<\/jats:italic>, <jats:italic>Aspergillus flavus<\/jats:italic>, and <jats:italic>Trichophyton rubrum<\/jats:italic>), with the ATBS\u2013Ni complex being the most promising antibiotic agent. Molecular docking studies of the binding interaction between the title complexes with the bacterial protein receptor CYP51 revealed clear insights about the inhibition nature against the studied microorganisms, with the following order: ATBS\u2013Cu\u2009&gt;\u2009ATBS\u2013Mn\u2009&gt;\u2009ATBS\u2013Ni\u2009&gt;\u2009ATBS\u2013Co for complex stability. Moreover, the cytotoxicity measurements of all prepared metal complexes against the colon carcinoma (HCT\u2010116) and hepatocellular carcinoma (Hep\u2010G2) cell lines showed exceptional anticancer efficacy of the complexes as compared with the free ATBS Schiff base ligand. Significantly, the results attested that ATBS\u2013Cu is the most effective complex against HCT\u2010116 cells, whereas ATBS\u2013Mn has the highest cytotoxic efficiency against Hep\u2010G2 cells. Furthermore, electronic spectra, viscosity measurements, and gel electrophoresis techniques were employed to probe the interaction of all prepared ATBS\u2013metal complexes with calf thymus (CT)\u2010DNA. Results confirmed that all complexes are strongly bound to CT\u2010DNA via intercalation mode, with the ATBS\u2013Co complex having the highest binding ability.<\/jats:p>","DOI":"10.1002\/ardp.202000241","type":"journal-article","created":{"date-parts":[[2020,12,18]],"date-time":"2020-12-18T16:48:15Z","timestamp":1608310095000},"update-policy":"https:\/\/doi.org\/10.1002\/crossmark_policy","source":"Crossref","is-referenced-by-count":12,"title":["Synthesis, structural characterization, and biological studies of ATBS\u2013M complexes (M(II)\u2009=\u2009Cu, Co, Ni, and Mn): Access for promising antibiotics and anticancer agents"],"prefix":"10.1002","volume":"354","author":[{"ORCID":"https:\/\/orcid.org\/0000-0002-3399-9813","authenticated-orcid":false,"given":"Mohamed","family":"Ismael","sequence":"first","affiliation":[{"name":"Chemistry Department, Faculty of Science Sohag University  Sohag Egypt"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"ORCID":"https:\/\/orcid.org\/0000-0001-7375-2885","authenticated-orcid":false,"given":"Laila H.","family":"Abdel\u2010Rahman","sequence":"additional","affiliation":[{"name":"Chemistry Department, Faculty of Science Sohag University  Sohag Egypt"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"ORCID":"https:\/\/orcid.org\/0000-0002-8299-7259","authenticated-orcid":false,"given":"Doaa","family":"Abou El\u2010ezz","sequence":"additional","affiliation":[{"name":"Department of Pharmacology and Toxicology, Faculty of Pharmacy October University for Modern Sciences and Arts (MSA University)  Giza Egypt"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Ebtehal A.\u2010H.","family":"Ahmed","sequence":"additional","affiliation":[{"name":"Chemistry Department, Faculty of Science Sohag University  Sohag Egypt"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"ORCID":"https:\/\/orcid.org\/0000-0003-1484-6894","authenticated-orcid":false,"given":"Ayman","family":"Nafady","sequence":"additional","affiliation":[{"name":"Department of Chemistry, College of Science King Saud University  Riyadh Saudi Arabia"}],"role":[{"vocabulary":"crossref","role":"author"}]}],"member":"311","published-online":{"date-parts":[[2020,12,18]]},"reference":[{"key":"e_1_2_7_2_1","doi-asserted-by":"crossref","first-page":"11860","DOI":"10.1016\/S1452-3981(23)13228-7","volume":"8","author":"Alaghaz A. 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