Manganese(III) complexes with a tetradentate thiosemicarbazone. Structural characterization, electrochemistry, antioxidant capability, molecular docking and dynamics simulation on the potential inhibitory activity of cyclin-dependent kinase 2

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dc.authoridKaya, Busra/0000-0003-2706-172X
dc.contributor.authorOrtaboy, Sinem
dc.contributor.authorKarakurt, Tuncay
dc.contributor.authorKaya, Busra
dc.contributor.authorSahin, Onur
dc.contributor.authorUlkuseven, Bahri
dc.date.accessioned2025-03-23T19:38:17Z
dc.date.available2025-03-23T19:38:17Z
dc.date.issued2024
dc.departmentSinop Üniversitesi
dc.description.abstractTwo manganese(III) complexes with the general formula [Mn III (L)X] (where L is a tetradentate thiosemicarbazone; X = Cl (Mn1) or N 3 (Mn2 is new) were synthesized and verified the expected structures by experimental and theoretical methods. Electrochemical behavior of the manganese complexes were studied using cyclic voltammetry (CV) and square wave voltammetry (SWV). TEAC and DPPH values were determined and compared with those of ascorbic acid (AA). Further, the correlation between the antioxidant data and redox potentials was discussed. Molecular dynamics (MD) simulations were performed after calculating the binding affinities to cyclin-dependent kinase 2 for Mn1, Mn2, and AA to clarify some information about their thermodynamic and dynamic properties and to validate the molecular docking results. The calculations gave the binding affinities that are -6.0, -8.6 and -9.4 kcal/mol for AA, Mn1 and Mn2, respectively. The experimental and theoretical results revealed that complex Mn2 having azide ion has a better antioxidant performance and also the highest docking score with the protein. The study demonstrated that such manganese complexes are suitable candidates to drug development against diseases caused by oxidative stress.
dc.description.sponsorshipNational Center for High Performance Computing of Turkey (UHeM) [1012982022]; Scientific Research Coordination Unit of Istanbul University-Cerrahpas [FBA-2021-35 414, FYL-2021-35441]
dc.description.sponsorshipThe authors acknowledge to Scientific and Technological Research Application and Research Center, Sinop University, Turkey, for the use of the Bruker D8 QUEST diffractometer. Computing resources used in this work were provided by the National Center for High Performance Computing of Turkey (UHeM) under grant number < 1012982022 > . The electrochemical workstation utilized in this work was funded by the Scientific Research Coordination Unit of Istanbul University-Cerrahpas , a with the project numbers FBA-2021-35 414 and FYL-2021-35441.
dc.identifier.doi10.1016/j.poly.2024.117128
dc.identifier.issn0277-5387
dc.identifier.issn1873-3719
dc.identifier.scopus2-s2.0-85197224648
dc.identifier.scopusqualityQ2
dc.identifier.urihttps://doi.org/10.1016/j.poly.2024.117128
dc.identifier.urihttps://hdl.handle.net/11486/6115
dc.identifier.volume261
dc.identifier.wosWOS:001264438700001
dc.identifier.wosqualityQ2
dc.indekslendigikaynakWeb of Science
dc.indekslendigikaynakScopus
dc.language.isoen
dc.publisherPergamon-Elsevier Science Ltd
dc.relation.ispartofPolyhedron
dc.relation.publicationcategoryMakale - Uluslararası Hakemli Dergi - Kurum Öğretim Elemanı
dc.rightsinfo:eu-repo/semantics/closedAccess
dc.snmzKA_WOS_20250323
dc.subjectManganese
dc.subjectThiosemicarbazone
dc.subjectElectrochemistry
dc.subjectAntioxidant performance
dc.subjectMolecular docking
dc.titleManganese(III) complexes with a tetradentate thiosemicarbazone. Structural characterization, electrochemistry, antioxidant capability, molecular docking and dynamics simulation on the potential inhibitory activity of cyclin-dependent kinase 2
dc.typeArticle

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