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  • Küçük Resim
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    In vitro ?-glucosidase, docking and density functional theory studies on novel azide metal complexes
    (Future Medicinal Chemistry, 2024) Avcı, Davut; Özge, Özgen; Sönmez, Fatih; Tamer, Ömer; Başoğlu, Adil; Atalay, Yusuf; Zengin Kurt, Belma
    The goal of this study is to synthesize new metal complexes containing N-methyl-1-(pyridin-2-yl)methanimine and azide ligands as ?-glucosidase inhibitors for Type 2 diabetes. Materials & methods: The target complexes (12–16) were synthesized by reacting N-methyl-1-(pyridin-2-yl)methanimine (L1) with sodium azide in the presence of corresponding metal salts. The investigation of target protein interactions, vibrational, electronic and nonlinear optical properties for these complexes was performed by molecular docking and density functional theory studies. Results: Among these complexes, complex 13 (IC50 = 0.2802 ± 0.62 ?M) containing Hg ion showed the highest ?-glucosidase inhibitory property. On the other hand, significant results were detected for complexes containing Cu and Ag ions. Conclusion: Complex 13 may be an alternate anti-diabetic inhibitor according to in vitro/docking results.
  • Küçük Resim
    Öğe
    Synthesis, DFT calculations, ?-glucosidase inhibitor activity, and docking studies on Schiff base metal complexes containing isothiocyanate
    (WILEY, 2023) Özge, Özgen; Avcı, Davut; Sönmez, Fatih; Tamer, Ömer; Dege, Necmi; Başoğlu, Adil; Atalay, Yusuf; Zengin Kurt, Belma
    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 ?-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.