Optisyenlik - Makale Koleksiyonu

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https://hdl.handle.net/20.500.12695/275

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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.
Novel schiff base-azide metal complexes: Synthesis, spectral, nonlinear optics, and DFT studies
(Materials Science in Semiconductor Processing, 2024) Avcı, Davut; Özge, Özgen; Sönmez, Fatih; Başoğlu, Adil; Tamer, Ömer; Atalay, Yusuf
In order to enhance nonlinear optics (NLO)-based technologies, current research focuses on the design and synthesis of coordination materials. In this context, to investigate spectral and theoretical linear optical (LO)/nonlinear optical (NLO) behaviors, novel metal complexes including azide {[Mn (L1)2(N3)2], (9), [Ni(L1)2(N3)], (10), [Co2(L1)2(N3)2]?2H2O, (11); L1: N-(pyridin-2-ylmethylene)methanamine} were synthesized. The vibrational and electronic spectral features of complexes 9–11 were investigated by UV–Vis and FT–IR spectra. Depending on the central metal ion and coordination geometries of complexes, the microscopic static nonlinear behaviors were examined by using the CAM-B3LYP/and ?B97XD/6–311 + G (d,p)//LanL2DZ levels of density functional theory (DFT). Furthermore, the vibrational and electronic properties of complexes 9–11 based on the same levels of time-dependent/density functional theory (TD-DFT/DFT) were surveyed. Additionally, the theoretical ?(1), ?(2), and ?(3) parameters, known as linear optical, second-, and third-order nonlinear optical susceptibility tensors, as well as linear, second-, and third-order polarization parameters (P(1), P(2), and P(3)) for complexes 9–11 were examined. The greatest value for complex 10 found to be 262.55 × 10?30 esu using CAM-B3LYP level is 820.5 and 2019.6 times higher than the urea findings (0.32 × 10?30 esu and 0.130 × 10?30 esu). The results indicate that complex 9 having the highest value obtained at 2216.40 × 10?36 esu using CAM-B3LYP level is 47.76 and 316.63 times greater than those of pNA (15 × 10?36 esu) and urea (7 × 10?36 esu), respectively. Complexes 10 and 9 demonstrated promising microscopic second-order and third-order NLO features, respectively. Our research is anticipated to provide insight into NLO materials that may have applications in optoelectronics and telecommunication field.
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.
Synthesis, crystal structures, and DFT calculations: novel Mn(II), Co(II) and Ni(II) complexes of N?(pyridin?2?ylmethylene)methanamine with isothiocyanate as promising optical materials
(SIPRİNGER SCİENCE, 2023) Avcı, Davut; Özge, Özgen; Başoğlu, Adil; Sönmez, Fatih; Tamer, Ömer; Dege, Necmi; Atalay, Yusuf
To investigate the optical parameters, novel metal complexes of N-(pyridin-2-ylmethylene) methanamine ( L1), obtained as Schiff base by the condensation reaction of 2-pyridinecarboxaldehyde with methylamine, and isothiocyanate {[Mn(L1)2(NCS)2], (1), [Co(L1)2(NCS)2], (2), [Ni(L1)2(NCS)2], (3)} were synthesized. FT–IR and UV–Vis spectra were applied to examine the spectral features for complexes 1,2/3 characterized by XRD/ LC-HRMS. Hirshfeld surface analysis was performed to describe intermolecular interactions for complexes 1 and 2. Moreover, the CAM-B3LYP and ?B97XD/6–311 + G(d,p)// LanL2DZ levels of DFT/TD-DFT methods were used to survey optimal complex structures, spectral and nonlinear optical parameters, as well as remarkable contributions in the electronic transitions for synthesized complexes 1–3. In the mid-IR region, the mean refractive index/polarizability parameters for 1–3 were found to be 1.63/5.87 × 10– 24 esu, 1.46/4.80 × 10– 24 esu, and 1.50/4.48 × 10– 24 esu, respectively. By considering the UV–Vis absorption parameters, the experimental refractive index, optical band gap, polarizability, optical conductivity, and third-order nonlinear optical susceptibility parameters for complexes 1–3 in methanol were examined. The maximum third-order NLO susceptibility values in the photon energies of 4.68, 4.21, and 5.25 eV were obtained at 51.65 × 10– 13, 51.42 × 10– 13, and 51.42 × 10– 13 esu, respectively. In short, detailed experimental and corresponding theoretical spectral and optical parameters for the synthesized complexes were investigated in terms of structure–property. The NLO results display that complex 1 may be a candidate for NLO material using in data storage, telecommunications, laser technology, etc. sectors in the future.

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