The new dimeric copper(II) complex from anticancer drug cytosine arabinoside

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dc.contributor.authorGungor, Ozge
dc.contributor.authorDemircioglu, Zeynep
dc.contributor.authorGolcu, Aysegul
dc.date.accessioned2025-03-23T19:39:21Z
dc.date.available2025-03-23T19:39:21Z
dc.date.issued2022
dc.departmentSinop Üniversitesi
dc.description.abstractIn this study, the new copper(II) based cytosine arabinoside (ara-C) analog was synthesized and characterized by analytical and spectroscopic methods. Especially the data obtained from FT-IR spectroscopy showed that ara-C coordinated with copper(II) ions through -C = O and -N-ring groups and formed a complex compound in a tetrahedral structure. The proposed structure of this dimeric copper(II) complex was defined as [Cu-2(ara-C)(2)Cl-4]. Also, the ability of both compounds to bind to double helix fish sperm DNA (dsDNA) and the damage to the HeLa cell line was investigated. All theoretical chemical activity analyses (hardness and softness parameters, Fukui functions, net charges) of the ara-C and [Cu-2(ara-C)(2)Cl-4] molecules were performed with DFT with mixed basis set including LANL2DZ for Cu atom and 6-311G(d,p) for carbon, oxygen, nitrogen, chlorine and hydrogen atoms with B3LYP functional was applied. The stability of the molecule arising from hyperconjugative interactions, charge delocalization was analyzed by using natural bond orbital analysis (NBO) for optimized structure of [Cu-2(ara-C)(2)Cl-4]. Also, the interactions between the studied molecules (ara-C and [Cu-2(ara-C)(2)Cl-4] with DNA bases such as adenine, cytosine, guanine, and thymine were investigated by using the ECT (electrophilicity-based charge transfer) method. Furthermore, the best binding sites of the DNA (PDB:1BNA) protein to the ligands (ara-C and [Cu-2(ara-C)(2)Cl-4] were examined and the binding energies and interaction states were determined by molecular docking study. (c) 2022 Published by Elsevier B.V.
dc.description.sponsorshipIstanbul Technical University (Scientific Research Projects Unit) [THD-2022-43892]; TUBITAK [THD-2022-43892, 112T721]; KSU [COST/CM1105]; [2015/1- 68YLS]
dc.description.sponsorshipThe authors would like to thank the support of the grant of Istanbul Technical University (Scientific Research Projects Unit) un- der THD-2022-43892 project. The authors wish to thank TUBITAK (Project No: 112T721 , COST/CM1105) , KSU (Project No: 2015/1- 68YLS) for the financial support and Prof. Dr. I brahim Demirta s (Karatekin University, Chemistry Department) for cell culture stud- ies. We are indebted to the High -Performance -Computing (HPC) Linux Cluster HorUS of University of Siegen for the computer time provided.
dc.identifier.doi10.1016/j.molstruc.2022.133826
dc.identifier.issn0022-2860
dc.identifier.issn1872-8014
dc.identifier.scopus2-s2.0-85135917916
dc.identifier.scopusqualityQ1
dc.identifier.urihttps://doi.org/10.1016/j.molstruc.2022.133826
dc.identifier.urihttps://hdl.handle.net/11486/6329
dc.identifier.volume1270
dc.identifier.wosWOS:000848407200008
dc.identifier.wosqualityQ2
dc.indekslendigikaynakWeb of Science
dc.indekslendigikaynakScopus
dc.language.isoen
dc.publisherElsevier
dc.relation.ispartofJournal of Molecular Structure
dc.relation.publicationcategoryMakale - Uluslararası Hakemli Dergi - Kurum Öğretim Elemanı
dc.rightsinfo:eu-repo/semantics/closedAccess
dc.snmzKA_WOS_20250323
dc.subjectThe copper(II) complex
dc.subjectCytosine arabinoside
dc.subjectDFT
dc.subjectDNA/ECT
dc.subjectChemical activity
dc.titleThe new dimeric copper(II) complex from anticancer drug cytosine arabinoside
dc.typeArticle

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