New solvated Mo(VI) complexes of isatin based asymmetric bisthiocarbohydrazones as potent bioactive agent: synthesis, DFT-molecular docking studies, biological activity evaluation and crystal structures

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dc.contributor.authorKaya, Yeliz
dc.contributor.authorErcag, Ayse
dc.contributor.authorKaya, Savas
dc.contributor.authorBerisha, Avni
dc.contributor.authorAkkaya, Birnur
dc.contributor.authorZorlu, Yunus
dc.date.accessioned2024-10-26T18:09:06Z
dc.date.available2024-10-26T18:09:06Z
dc.date.issued2024
dc.departmentSivas Cumhuriyet Üniversitesi
dc.description.abstractNew solvated Mo(VI) complexes were isolated from the reaction of [MoO2(acac)2] with asymmetric isatin bisthiocarbohydrazone ligands. The ligands were obtained from the reaction of isatin monothiocarbohydrazone with 3,5-dibromo salicylaldehyde (L1), 3,5-dichloro salicylaldehyde (L2) and 3-chloro-5-bromo salicylaldehyde (L3), respectively. In the complexes, the ligands serve as ONS donors and coordinate to the [MoO2]2+ nucleus. The bonding sites are azomethine nitrogen atom, phenolic oxygen atom and thiol sulfur atom. The sixth coordination site is completed by an oxygen atom from an ethanol solvent. The ethanol-coordinated Mo(VI) complexes, C1-C3, [MoO2L(EtOH)] (L: L1-L3), were characterized using elemental analysis, IR and 1H NMR spectroscopies, and conductivity measurements. By crystallizing ethanol-solvated solid complexes from an EtOH/DMSO mixture, DMSO-solvated complexes (C4-C6) suitable for X-ray crystallography were obtained. Crystal structure analysis supports the proposed complex structures and geometries, but the ethanol in the sixth coordination site has been replaced by DMSO. When the anticarcinogenic effects of the ligands and complexes (C1-C3) on the C6 cell line were examined, it was found that the complexes showed higher activity than the ligands. The C3 complex appears to have the best anti-cancer activity compared to doxorubicin. Additionally, all compounds were determined to have high total antioxidant capacity. Data obtained from theoretical studies (DFT and docking) support experimental studies.
dc.description.sponsorshipScientific Research Projects Coordination Unit of Istanbul University-Cerrahpascedil;a
dc.description.sponsorshipNo Statement Available
dc.identifier.doi10.1007/s10534-024-00633-x
dc.identifier.issn0966-0844
dc.identifier.issn1572-8773
dc.identifier.pmid39240269
dc.identifier.scopus2-s2.0-85203259669
dc.identifier.scopusqualityQ1
dc.identifier.urihttps://doi.org/10.1007/s10534-024-00633-x
dc.identifier.urihttps://hdl.handle.net/20.500.12418/29953
dc.identifier.wosWOS:001306547100001
dc.identifier.wosqualityN/A
dc.indekslendigikaynakWeb of Science
dc.indekslendigikaynakScopus
dc.indekslendigikaynakPubMed
dc.language.isoen
dc.publisherSpringer
dc.relation.ispartofBiometals
dc.relation.publicationcategoryMakale - Uluslararası Hakemli Dergi - Kurum Öğretim Elemanı
dc.rightsinfo:eu-repo/semantics/closedAccess
dc.subjectIsatin
dc.subjectBisthiocarbohydrazone
dc.subjectMo(VI) complexes
dc.subjectTheoretical studies
dc.subjectBiological activity and crystal structure
dc.titleNew solvated Mo(VI) complexes of isatin based asymmetric bisthiocarbohydrazones as potent bioactive agent: synthesis, DFT-molecular docking studies, biological activity evaluation and crystal structures
dc.typeArticle

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