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Three novel Cu(II), Cd(II) and Cr(III) complexes of 6-Methylpyridine-2-carboxylic acid with thiocyanate: Synthesis, crystal structures, DFT calculations, molecular docking and alpha-Glucosidase inhibition studies

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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.authorKurt, BELMA
dc.contributor.authorDege, Necmi
dc.contributor.institutionauthorZENGİN KURT, BELMA
dc.date.accessioned2019-10-05T21:48:56Z
dc.date.available2019-10-05T21:48:56Z
dc.date.issued2018-12-13
dc.description.abstractNovel complexes of 6-methylpyridine-2-carboxylic acid and thiocyanate ([Cu(NCS)(6-mpa)(2)], (1); [Cd(NCS)(6-mpa)](n), (2); [Cr(NCS)(6-mpa)(2)center dot H2O], (3)} were synthesized, and their structures were characterized by XRD analysis, FT-IR and UV-Vis spectroscopic techniques. The inhibitory activities of the synthesized complexes (1-3) on alpha-glucosidase were determined by using genistein reference compound. Furthermore, the optimized geometry and vibrational harmonic frequencies for the complexes 1-3 were obtained by DFT/HSEh1PBE/6-311G(d,p)/LanL2DZ level. Electronic spectral properties were examined by using TD-DFT/FISEh1PBE/6-311G(d,p)/LanL2DZ level with CPCM model. Additionally, major contributions to the electronic transitions were determined via Swizard program. The refractive index, linear optical and non-nonlinear optical parameters of the complexes 1-3 were investigated at HSEh1PBE/6 -311G(d,p) level. The docking studies of the complexes 1-3 to the binding site of the target protein (the template structure S. cerevisiae isomaltase are fulfilled. Lastly, natural bond orbital analysis was used to investigate inter- and intra-molecular bonding and interaction among bonds. (C) 2018 Elsevier Ltd. All rights reserved.
dc.identifier10.1385/bter:102:1-3:011
dc.identifier.citationAvci D., Alturk S., Sonmez F., Tamer O., Basoglu A., Atalay Y., Kurt B., Dege N., -Three novel Cu(II), Cd(II) and Cr(III) complexes of 6-Methylpyridine-2-carboxylic acid with thiocyanate: Synthesis, crystal structures, DFT calculations, molecular docking and alpha-Glucosidase inhibition studies-, TETRAHEDRON, cilt.74, ss.7198-7208, 2018
dc.identifier.doi10.1016/j.tet.2018.10.054
dc.identifier.scopus85055671395
dc.identifier.urihttps://hdl.handle.net/20.500.12645/8194
dc.identifier.wosWOS:000452578000014
dc.language.isoen
dc.titleThree novel Cu(II), Cd(II) and Cr(III) complexes of 6-Methylpyridine-2-carboxylic acid with thiocyanate: Synthesis, crystal structures, DFT calculations, molecular docking and alpha-Glucosidase inhibition studies
dc.typeArticle
dspace.entity.typePublication
local.article.journalnameBiological trace element research
local.avesis.idcc1cfed7-da90-45d7-9d89-09a1a95446fe
local.avesis.response8070
local.publication.isinternational1
relation.isAuthorOfPublication3fd265b5-fdd8-4c56-949b-deb0303c3db7
relation.isAuthorOfPublication.latestForDiscovery3fd265b5-fdd8-4c56-949b-deb0303c3db7
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