Synthesis, Characterization, Computational Evaluation, CO-Releasing Properties, and Molecular Docking Interactions of New [Mn(CO)3(bpy)L]PF6-Type Molecules

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dc.contributor.authorOnbas, Sena Ceren
dc.contributor.authorSerdaroglu, Goncagul
dc.contributor.authorSahin, Neslihan
dc.contributor.authorUstun, Elvan
dc.contributor.authorOzdemir, Ismail
dc.date.accessioned2026-04-04T13:34:42Z
dc.date.available2026-04-04T13:34:42Z
dc.date.issued2025
dc.departmentİnönü Üniversitesi
dc.description.abstractDesigning CO-releasing molecules, which store, transport, and release carbon monoxide in the target tissue, has accelerated since scientists revealed that carbon monoxide is one of the transmitters and could be effective in treatment procedures. The most important candidates for this task are metal carbonyl complexes. In this study, [Mn(CO)3(bpy)L]PF6-type metal carbonyl complexes were synthesized and characterized and the CO-releasing activities of these molecules were investigated. In addition, the optimization and theoretical analysis of the molecules were performed with DFT/TDDFT-based calculation methods. DFT computations at the B3LYP/6-311G(d,p)/LANL2DZ level were performed to assign vibrational modes and NMR shifts following geometry optimization and confirmation. Moreover, NBO analyses were performed to predict the important electronic interaction that occurred in complexes: the results implied that the biggest contribution could come from the resonance interactions. FMOs analyses indicated that the 2e could be a softer (eta= 1.511 eV) and is less stabilized complex via back-donation (Delta epsilon back-donat. = -0.378 eV). Additionally, the interactions of the molecules with HSA, BSA, and DNA were investigated with molecular docking methods, and the binding properties of the manganese complexes were analyzed in vitro with UV-vis spectroscopy against BSA and DNA by the Benesi-Hildebrand method.
dc.description.sponsorshipT?rkiye Bilimsel ve Teknolojik Arastirma Kurumu [121Z168]; Scientific and Technological Research Council of Turkey (TUBITAK)
dc.description.sponsorshipFinancial support for this research was provided by the Scientific and Technological Research Council of Turkey (TUBITAK Project No. 121Z168). All calculations were carried out at the TUBITAK ULAKBIM, High Performance and Grid Computing Center (TR-Grid e-Infrastructure).
dc.identifier.doi10.1021/acsomega.5c03085
dc.identifier.endpage30814
dc.identifier.issn2470-1343
dc.identifier.issue28
dc.identifier.orcid0000-0001-6325-0216
dc.identifier.pmid40727821
dc.identifier.scopus2-s2.0-105010765163
dc.identifier.scopusqualityQ1
dc.identifier.startpage30798
dc.identifier.urihttps://doi.org/10.1021/acsomega.5c03085
dc.identifier.urihttps://hdl.handle.net/11616/109358
dc.identifier.volume10
dc.identifier.wosWOS:001528657800001
dc.identifier.wosqualityQ2
dc.indekslendigikaynakWeb of Science
dc.indekslendigikaynakScopus
dc.indekslendigikaynakPubMed
dc.language.isoen
dc.publisherAmer Chemical Soc
dc.relation.ispartofAcs Omega
dc.relation.publicationcategoryMakale - Uluslararası Hakemli Dergi - Kurum Öğretim Elemanı
dc.rightsinfo:eu-repo/semantics/openAccess
dc.snmzKA_WOS_20250329
dc.subjectHuman Serum-Albumin
dc.subjectAnticancer Activities
dc.subjectTricarbonyl Complexes
dc.subjectCrystal-Structure
dc.subjectBasis-Set
dc.subjectDft
dc.subjectHardness
dc.subjectDesign
dc.subjectBovine
dc.subjectAtoms
dc.titleSynthesis, Characterization, Computational Evaluation, CO-Releasing Properties, and Molecular Docking Interactions of New [Mn(CO)3(bpy)L]PF6-Type Molecules
dc.typeArticle

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