Basit öğe kaydını göster

dc.contributor.authorAvci, Davut
dc.contributor.authorAlturk, Sumeyye
dc.contributor.authorSonmez, Fatih
dc.contributor.authorTamer, Omer
dc.contributor.authorBasoglu, Adil
dc.contributor.authorAtalay, Yusuf
dc.contributor.authorDege, Necmi
dc.date.accessioned2020-06-21T12:27:39Z
dc.date.available2020-06-21T12:27:39Z
dc.date.issued2019
dc.identifier.issn0268-2605
dc.identifier.issn1099-0739
dc.identifier.urihttps://doi.org/10.1002/aoc.4725
dc.identifier.urihttps://hdl.handle.net/20.500.12712/10956
dc.descriptionOzturk, Dilek/0000-0003-2485-891X; Dege, Necmi/0000-0003-0660-4721; ALTURK, SUMEYYE/0000-0002-8177-2365en_US
dc.descriptionWOS: 000459182800031en_US
dc.description.abstractA new dinuclear copper (II) complex of 2,5-furandicarboxyclic acid with 4(5)-methylimidazole, [Cu (FDCA)((4(5)MeI)(2)](2)center dot 2H(2)O, was synthesized, and its structure characterized by XRD, FT-IR and UV-Vis spectroscopic techniques. The alpha-glucosidase inhibition and cytotoxicity study of the synthesized Cu (II) complex were determined by IC50 values. The optimized geometry and vibrational harmonic frequencies for the Cu (II) complex were obtained by using Density Functional Theory (DFT) of HSEh1PBE/6-311++G(d,p)/LanL2DZ level. TD-DFT/HSEh1PBE/6-311++G(d,p)/LanL2DZ level with CPCM model was applied to examine the electronic spectral properties and major contributions were determined via Swizard program. To investigate linear and nonlinear optical behavior of the synthesized Cu (II) complex, the alpha, Delta alpha and chi((1))/beta, gamma and chi((3)) parameters called linear/nonlinear optical parameters in gas phase and ethanol solvent were computed at the same level and basis set. Furthermore, molecular electrostatic potential (MEP) surface was determined by using the same level. The docking study of the Cu (II) complex to the binding site of the target protein (the template structure S. cerevisiae isomaltase) is fulfilled. Natural bond orbital (NBO) analysis was used to investigate the hyperconjugative interactions, inter- and intra-molecular bonding and to determine coordination around Cu (II) ion. Finally, present work is the first remarkable scientific report of mixed-ligand (H(2)FDCA and 4(5)MeI) Cu (II) complex as novel drug candidate for DM II. It is also determined that microscopic third-NLO parameters for the Cu (II) complex is remarkable.en_US
dc.description.sponsorshipScientific and Technological Research Council of Turkey (TUBITAK)Turkiye Bilimsel ve Teknolojik Arastirma Kurumu (TUBITAK) [MFAG-117F235]en_US
dc.description.sponsorshipThe Scientific and Technological Research Council of Turkey (TUBITAK), Grant/Award Number: Project Number: MFAG-117F235en_US
dc.language.isoengen_US
dc.publisherWileyen_US
dc.relation.isversionof10.1002/aoc.4725en_US
dc.rightsinfo:eu-repo/semantics/closedAccessen_US
dc.subject2,5-Furandicarboxyclic aciden_US
dc.subjectCytotoxicityen_US
dc.subjectTD/DFT//HSEh1PBE calculationsen_US
dc.subjectXRDen_US
dc.subjectalpha-Glucosidaseen_US
dc.titleA new dinuclear copper (II) complex of 2,5-Furandicarboxyclic acid with 4(5)-Methylimidazole as a high potential alpha-glucosidase inhibitor: Synthesis, Crystal structure, Cytotoxicity study, and TD/DFT calculationsen_US
dc.typearticleen_US
dc.contributor.departmentOMÜen_US
dc.identifier.volume33en_US
dc.identifier.issue3en_US
dc.relation.journalApplied Organometallic Chemistryen_US
dc.relation.publicationcategoryMakale - Uluslararası Hakemli Dergi - Kurum Öğretim Elemanıen_US


Bu öğenin dosyaları:

DosyalarBoyutBiçimGöster

Bu öğe ile ilişkili dosya yok.

Bu öğe aşağıdaki koleksiyon(lar)da görünmektedir.

Basit öğe kaydını göster