Synthesis, DFT calculations, ?-glucosidase inhibitor activity, and docking studies on Schiff base metal complexes containing isothiocyanate

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dc.authorid0000-0001-9307-900X
dc.contributor.authorÖzge, Özgen
dc.contributor.authorAvcı, Davut
dc.contributor.authorSönmez, Fatih
dc.contributor.authorTamer, Ömer
dc.contributor.authorDege, Necmi
dc.contributor.authorBaşoğlu, Adil
dc.contributor.authorAtalay, Yusuf
dc.contributor.authorZengin Kurt, Belma
dc.date.accessioned2023-07-18T14:33:00Z
dc.date.available2023-07-18T14:33:00Z
dc.date.issued2023en_US
dc.departmentKapadokya Üniversitesi, Kapadokya Meslek Yüksekokulu, Optisyenlik Bölümü
dc.description.abstractDiabetes is one of the fastest growing global health crises of the 21st century. One of the current therapeutic approaches used in the treatment of diabetes involves the suppression of carbohydrate hydrolyzing enzymes such as ?-glucosidase. In this context, ?-glucosidase inhibitors are important in the treatment and prevention of diabetes. For this reason, new Schiff base complexes including isothiocyanate {[Cd(L1)2(NCS)2], (1), [Zn(L1)2(NCS)2], (2), [Cu (L1)2(NCS)2], (3), [Ag(L1)(NCS)2], (4), [Hg(L1)2(NCS)Cl], (5); L1: N-(pyridin- 2-ylmethylene)methanamine} were synthesized to investigate ?-glucosidase inhibitor potentials. The IC50 values of complexes 1–5 were found at 0.2376 ± 0.82 and 251.403 ± 2.54-?M range. Among these complexes, complex 5 has the highest ?-glucosidase inhibitor property. The spectral investigations for the complexes 1/2–5 characterized by XRD/LC-HRMS were performed by UV–Vis and FT–IR spectra. Furthermore, the TD-DFT/DFT calculations were fulfilled by using CAM-B3LYP and ?B97XD/6–311+G(d,p)//LanL2DZ levels to obtain optimum complex structures, spectral, linear and nonlinear optical properties for 1–5. According to obtained theoretical nonlinear optical results, complex 3 is a strong indicator in terms of microscopic nonlinear optical (NLO) properties. The docking studies of these complexes were examined to display the target protein interactions with these complexes.
dc.identifier.doi10.1002/aoc.7084
dc.identifier.issue5en_US
dc.identifier.startpagee7084en_US
dc.identifier.urihttps://scholar.google.com/citations?view_op=view_citation&hl=tr&user=xUT5tpkAAAAJ&citation_for_view=xUT5tpkAAAAJ:d1gkVwhDpl0C
dc.identifier.urihttps://doi.org/10.1002/aoc.7084
dc.identifier.urihttps://hdl.handle.net/20.500.12695/2163
dc.identifier.volume37en_US
dc.identifier.wosWOS:000959474300001
dc.identifier.wosqualityQ2
dc.indekslendigikaynakWeb of Science
dc.institutionauthorÖzge, Özgen
dc.language.isoen
dc.publisherWILEY
dc.relation.ispartofAPPLIED ORGANOMETALLIC CHEMISTRY
dc.relation.publicationcategoryMakale - Uluslararası Hakemli Dergi - Kurum Öğretim Elemanı
dc.rightsinfo:eu-repo/semantics/embargoedAccessen_US
dc.subjectDFT//CAM-B3LYP/?B97XD
dc.subjectmetal ions
dc.subjectN-(pyridin-2-ylmethylene)methanamine
dc.subjectXRD
dc.subjectelectronic spectra
dc.subject?-Glucosidase
dc.titleSynthesis, DFT calculations, ?-glucosidase inhibitor activity, and docking studies on Schiff base metal complexes containing isothiocyanate
dc.typeArticle

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