Cytotoxic and oxidative stress-related effects of N2O2-type Ni(II)-thiosemicarbazone complexes: Experimental and computational studies

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dc.contributor.authorGuner, Adem
dc.contributor.authorPoladian, Qumars
dc.contributor.authorKarakurt, Tuncay
dc.contributor.authorIlhan-Ceylan, Berat
dc.contributor.authorSahin, Onur
dc.contributor.authorKurt, Yasemin
dc.date.accessioned2026-04-25T14:19:56Z
dc.date.available2026-04-25T14:19:56Z
dc.date.issued2026
dc.departmentSinop Üniversitesi
dc.description.abstractNew thiosemicarbazone-based Ni(II) complexes, [Ni(L1-3)] (1-3), were synthesized, structurally characterized, and evaluated for their cytotoxic potential in a panel of human cervical (HeLa), lung (A549), breast (MDA-MB231), and pancreatic (PANC-1) cancer cells, along with a non-cancerous human embryonic kidney (HEK-293) cell line. The complexes exhibited selective cytotoxic effects, with HeLa cells showing the highest sensitivity. Among them, complex 2 demonstrated the most pronounced antiproliferative activity and selectivity compared to complexes 1 and 3. Cellular studies in HeLa cells revealed increased oxidative stress markers, mitochondrial dysfunction, and apoptosis-related alterations accompanying the observed cytotoxicity. Chemical antioxidant assays indicated higher radical-scavenging activity for the free ligand, whereas complex 2 displayed the highest TEAC value among the metal complexes. To support the experimental findings, computational studies including quantum chemical calculations, molecular docking, molecular dynamics simulations, and MM/GBSA analyses were performed, revealing favourable electronic properties and stable interactions of the complexes with the PI3K alpha/mTOR kinase. Overall, the combined experimental and computational results highlight complex 2 as a promising Ni(II)-thiosemicarbazone scaffold with selective cytotoxic activity associated with altered oxidative stress parameters.
dc.identifier.doi10.1016/j.cbi.2026.111995
dc.identifier.issn0009-2797
dc.identifier.issn1872-7786
dc.identifier.orcid0000-0002-5415-0966
dc.identifier.pmid41747994
dc.identifier.scopus2-s2.0-105031265800
dc.identifier.scopusqualityQ1
dc.identifier.urihttps://doi.org/10.1016/j.cbi.2026.111995
dc.identifier.urihttps://hdl.handle.net/11486/8260
dc.identifier.volume430
dc.identifier.wosWOS:001707460400001
dc.identifier.wosqualityQ1
dc.indekslendigikaynakWeb of Science
dc.indekslendigikaynakScopus
dc.indekslendigikaynakPubMed
dc.language.isoen
dc.publisherElsevier Ireland Ltd
dc.relation.ispartofChemico-Biological Interactions
dc.relation.publicationcategoryMakale - Uluslararası Hakemli Dergi - Kurum Öğretim Elemanı
dc.rightsinfo:eu-repo/semantics/closedAccess
dc.snmzKA_WOS_20260420
dc.subjectThiosemicarbazone
dc.subjectPropiophenone
dc.subjectNickel
dc.subjectCitotoxicity
dc.subjectAntioxidant
dc.subjectMolecular docking
dc.titleCytotoxic and oxidative stress-related effects of N2O2-type Ni(II)-thiosemicarbazone complexes: Experimental and computational studies
dc.typeArticle

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