DNA and hemoglobin binding activities: Investigation of coumarin-thiosemicarbazone hybrids

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dc.authorid0000-0002-9126-0486
dc.contributor.authorCelik, Esra
dc.contributor.authorMeletli, Furkan
dc.contributor.authorOzdemir, Mucahit
dc.contributor.authorKoksoy, Baybars
dc.contributor.authorDanis, Ozkan
dc.contributor.authorYalcin, Bahattin
dc.date.accessioned2026-02-08T15:15:09Z
dc.date.available2026-02-08T15:15:09Z
dc.date.issued2024
dc.departmentBursa Teknik Üniversitesi
dc.description.abstractCoumarin and coumarin-thiosemicarbazone hybrids were synthesized and characterized by various techniques such as FT-IR, 1H NMR, 13C NMR, MALDI-TOF-MS spectroscopy, and single crystal X-Ray diffractometer (XRD). The photochemical and photophysical properties of the compounds, such as solvatochromism, solubility, and chemical reactivity, were analyzed using UV-vis spectroscopy in different solvents. Due to the potential biological activities of the synthesized compounds, their binding affinity and mechanisms with calf thymus DNA (ctDNA) and bovine hemoglobin (BHb) were determined using several useful spectrophotometric and theoretical approaches such as UV-vis absorption and fluorescence spectroscopy, molecular docking, and density functional theory (DFT). The experimental results showed that the compounds exhibited strong binding interactions with DNA and BHb. Additionally, the compounds demonstrated predominantly binding modes, such as intercalation and groove binding with DNA and pi-pi stacking interactions with BHb. To better understand the thermodynamics of these interactions, quenching constants, binding constants, and Gibbs free energy changes (Delta G degrees) were calculated. Molecular docking and DFT results supported the experimental data regarding the binding affinity and mechanisms of the compounds to DNA and BHb. Overall, this comprehensive study on coumarin and coumarin-thiosemicarbazone hybrids provides valuable insights into their interaction mechanisms with critical biomolecules, highlighting their potential in therapeutic applications as multifunctional agents.
dc.description.sponsorshipResearch Foundation of Marmara University, Commission of Scientific Research Project (BAPKO) [FYL-2021-10183]
dc.description.sponsorshipThe numerical calculations reported in this paper were fully performed at TUBITAK ULAKBIM, High Performance and Grid Computing Center (TRUBA resources) , and this work was supported by the Research Foundation of Marmara University, Commission of Scientific Research Project (BAPKO) FYL-2021-10183. The authors dedicated this publication to the 100th anniversary of the Republic of Turkiye.
dc.identifier.doi10.1016/j.bioorg.2024.107857
dc.identifier.issn0045-2068
dc.identifier.issn1090-2120
dc.identifier.pmid39383810
dc.identifier.scopus2-s2.0-85205553080
dc.identifier.scopusqualityQ1
dc.identifier.urihttps://doi.org/10.1016/j.bioorg.2024.107857
dc.identifier.urihttps://hdl.handle.net/20.500.12885/5630
dc.identifier.volume153
dc.identifier.wosWOS:001334913500001
dc.identifier.wosqualityQ1
dc.indekslendigikaynakWeb of Science
dc.indekslendigikaynakScopus
dc.indekslendigikaynakPubMed
dc.language.isoen
dc.publisherAcademic Press Inc Elsevier Science
dc.relation.ispartofBioorganic Chemistry
dc.relation.publicationcategoryMakale - Uluslararası Hakemli Dergi - Kurum Öğretim Elemanı
dc.rightsinfo:eu-repo/semantics/closedAccess
dc.snmzWOS_KA_20260207
dc.subjectCoumarin
dc.subjectThiosemicarbazone
dc.subjectDNA binding
dc.subjectHemoglobin binding
dc.subjectIn silico
dc.titleDNA and hemoglobin binding activities: Investigation of coumarin-thiosemicarbazone hybrids
dc.typeArticle

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