{"status":"ok","message-type":"work","message-version":"1.0.0","message":{"indexed":{"date-parts":[[2026,8,27]],"date-time":"2026-08-27T13:39:20Z","timestamp":1787837960475,"version":"build-2784847793"},"reference-count":80,"publisher":"MDPI AG","issue":"15","license":[{"start":{"date-parts":[[2023,7,25]],"date-time":"2023-07-25T00:00:00Z","timestamp":1690243200000},"content-version":"vor","delay-in-days":0,"URL":"https:\/\/creativecommons.org\/licenses\/by\/4.0\/"}],"funder":[{"name":"Deputy for Research and Innovation, Ministry of Education","award":["IFP-22045"],"award-info":[{"award-number":["IFP-22045"]}]},{"name":"University of Ha\u2019il","award":["IFP-22045"],"award-info":[{"award-number":["IFP-22045"]}]}],"content-domain":{"domain":[],"crossmark-restriction":false},"short-container-title":["IJMS"],"abstract":"<jats:p>Thiosemicarbazones and their transition metal complexes are biologically active compounds and anticancer agents with versatile structural properties. In this contribution, the structural features and stability of four pyridoxal-thiosemicarbazone (PLTSC) complexes with Fe, Co, Ni, and Cu were investigated using the density functional theory and natural bond orbital approach. Special emphasis was placed on the analysis of the donor atom\u2212metal interactions. The geometry of compounds and crystallographic structures were further examined by Hirshfeld surface analysis, and the main intermolecular interactions were outlined. It has been shown that the geometry and the number of PLTSC units in the structure determine the type and contribution of the specific interactions. The binding of all four complexes to bovine and human serum albumin was investigated through spectrofluorometric titration. The dependency of the thermodynamic parameters on the present metal ion and geometry was explained by the possible interactions through molecular docking simulations. The binding of complexes to DNA, as one of the possible ways the compounds could induce cell death, was examined by molecular docking. The cytotoxicity was measured towards HCT116, A375, MCF-7, A2780, and MCF5 cell lines, with Cu-PLTSC being the most active, as it had the highest affinity towards DNA and proteins.<\/jats:p>","DOI":"10.3390\/ijms241511910","type":"journal-article","created":{"date-parts":[[2023,7,26]],"date-time":"2023-07-26T00:45:02Z","timestamp":1690332302000},"page":"11910","update-policy":"https:\/\/doi.org\/10.3390\/mdpi_crossmark_policy","source":"Crossref","is-referenced-by-count":43,"title":["The Effect of Metal Ions (Fe, Co, Ni, and Cu) on the Molecular-Structural, Protein Binding, and Cytotoxic Properties of Metal Pyridoxal-Thiosemicarbazone Complexes"],"prefix":"10.3390","volume":"24","author":[{"ORCID":"https:\/\/orcid.org\/0000-0002-2180-8303","authenticated-orcid":false,"given":"Violeta","family":"Jevtovic","sequence":"first","affiliation":[{"name":"Department of Chemistry, College of Science, University Ha\u2019il, Ha\u2019il 81451, Saudi Arabia"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Asma K.","family":"Alshamari","sequence":"additional","affiliation":[{"name":"Department of Chemistry, College of Science, University Ha\u2019il, Ha\u2019il 81451, Saudi Arabia"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"ORCID":"https:\/\/orcid.org\/0000-0001-7083-2257","authenticated-orcid":false,"given":"Dejan","family":"Milenkovi\u0107","sequence":"additional","affiliation":[{"name":"Department of Science, Institute for Information Technologies, University of Kragujevac, Jovana Cviji\u0107a bb, 34000 Kragujevac, Serbia"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"ORCID":"https:\/\/orcid.org\/0000-0003-4796-6251","authenticated-orcid":false,"given":"Jasmina","family":"Dimitri\u0107 Markovi\u0107","sequence":"additional","affiliation":[{"name":"Faculty of Physical Chemistry, University of Belgrade, Studentski trg 12-16, 11000 Belgrade, Serbia"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Zoran","family":"Markovi\u0107","sequence":"additional","affiliation":[{"name":"Department of Science, Institute for Information Technologies, University of Kragujevac, Jovana Cviji\u0107a bb, 34000 Kragujevac, Serbia"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"ORCID":"https:\/\/orcid.org\/0000-0001-8127-5396","authenticated-orcid":false,"given":"Du\u0161an","family":"Dimi\u0107","sequence":"additional","affiliation":[{"name":"Faculty of Physical Chemistry, University of Belgrade, Studentski trg 12-16, 11000 Belgrade, Serbia"}],"role":[{"vocabulary":"crossref","role":"author"}]}],"member":"1968","published-online":{"date-parts":[[2023,7,25]]},"reference":[{"key":"ref_1","doi-asserted-by":"crossref","first-page":"6645","DOI":"10.1039\/C8DT00838H","article-title":"The side effects of platinum-based chemotherapy drugs: A review for chemists","volume":"47","author":"Oun","year":"2018","journal-title":"Dalt. 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