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

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Date
2023Author
Özge, ÖzgenAvcı, Davut
Sönmez, Fatih
Tamer, Ömer
Dege, Necmi
Başoğlu, Adil
Atalay, Yusuf
Zengin Kurt, Belma
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Diabetes 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 α-glucosidase.
In this context, α-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 α-glucosidase
inhibitor potentials. The IC50 values of complexes 1–5 were found at 0.2376
± 0.82 and 251.403 ± 2.54-μM range. Among these complexes, complex 5 has
the highest α-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 ωB97XD/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.
Source
APPLIED ORGANOMETALLIC CHEMISTRYVolume
37Issue
5URI
https://scholar.google.com/citations?view_op=view_citation&hl=tr&user=xUT5tpkAAAAJ&citation_for_view=xUT5tpkAAAAJ:d1gkVwhDpl0Chttps://doi.org/10.1002/aoc.7084
https://hdl.handle.net/20.500.12695/2163