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The 3-(p-Methylbenzyl)-4-(4-methylthiobenzylidenamino-4,5-dihydro-1H-1,2,4-triazol-5-one Schiff base was synthesized for investigated some theoretical properties. Firstly, the molecule was optimized with density functional theory (DFT) method and at the 6-311++G(d,p) basis set of Gaussian 09 program. From the optimized geometry of the molecule, the highest occupied molecular orbital (HOMO) and the lowest unoccupied molecular orbital (LUMO) energy and thermodynamics properties (heat capacity CV0, entropy S0 and enthalpy H0), electronic calculations (global hardness (η), electron affinity (A), electronegativity (χ), ionization potential (I), softness (σ)), dipole moments, bond lengths, bond angles, the mulliken charges, the molecular surface maps (molecular electrostatic potential (MEP), the electron density, MEP contour and the total density), the energy gap (ΔEgap = ELUMO-EHOMO), IR vibrational frequency, the electric dipole moment, the static polarizability (α) and the static first-order hyperpolarizability (β) values were calculated with B3LYP/ 6-311++G (d, p). Finally, the 1H NMR and 13C-NMR chemical shift values was calculated with gauge independent atomic orbital (GIAO) method. All theoretical spectral data were compared with experimental data obtained from the literature and regression analysis graphs were drawn.

In this study, 3-Benzyl-4-(3-ethoxy-2-(4-toluenesulfonlyoxy)-benzlyideneamino]-4,5-dihydro-1H-1,2,4-triazol-5-one was theoretically investigated. Initialy, the molecule was optimized by using DFT(B3LYP)/6-31G(d, p) basis set. The molecule’s structural parameters (dihedral angles, bond lengths and bond angles), HOMO (the highest occupied molecular orbital) and LUMO (the lowest unoccupied molecular orbital) energies, vibrational frequencies, thermodynamic and electronic properties (thermal capacity , rotation constants, entropy , total energy, electronegativity, electron affinity, chemical softness and hardness), the energy gap (ΔEgap = ELUMO-EHOMO), mulliken atomic charges, the surface maps were calculated by using Gaussian09W program. 13C- NMR and 1H-NMR chemical shift values of molecule also were calculated by GIAO. In additon, theoretical infrared (IR) vibration frequencies values which were scaled with certain scala factor were obtained using the veda4f program. Infrared spectra of molecul were formed according to obtained these values. The all spectroscopic and structural data of compounds were calculated by using 6-31G(d, p) basis set with density functional method (DFT/B3LYP) and compared with experimental values.

Bu araştırmanın temel amacı fen bilimleri dersinde motivasyonsuz olan öğrencilerin motivasyonsuz olmalarına neden olan faktörlerin incelenmesidir. Çalışmanın evrenini 2018-2019 eğitim-öğretim yılında Kars il merkezinde bulunan 23 okuldaki 6. 7. ve 8. sınıflarda eğitim alan öğrenciler oluşturmaktadır. Araştırmanın örneklemi için basit seçkisiz örneklem ile 6 okul seçilmiştir. Daha sonra küme örnekleme yöntemiyle her okuldan 2’şer şube alınarak toplam 716 öğrenci örnekleme dâhil edilmiştir. Araştırma tarama modelindedir. Araştırmada veri toplamak amacıyla “Fen Bilimlerinde Motivasyonsuzluk Ölçeği (FBMÖ)” geliştirilmiştir. Ölçek Aile-Çevre, Psikolojik-Kişisel ve Korku-Endişe ile ilişkili nedenler olmak üzere üç alt boyuttan oluşmaktadır. Geliştirilen bu ölçek çalışmanın örneklem grubuna uygulanmıştır. Bu şekilde 716 öğrenciden 126’sı FBMÖ’ den en yüksek puanları alarak fen bilimleri dersi için motivasyonsuz öğrenciler olarak nitelendirilmiş ve bu öğrencilerden elde edilen veriler değerlendirilmiştir. Çalışmadan elde edilen bulgular sonucunda fen bilimleri dersinde motivasyonsuz olan öğrencilerin motivasyonsuz olmalarını Aile-Çevre ve Korku-Endişe ile ilişkili nedenlerin orta düzeyde etkilediği, Psikolojik-Kişisel nedenlerin ise daha düşük düzeyde etkilediği tespit edilmiştir. Ayrıca veriler cinsiyet, sınıf, anne-baba eğitim durumu ve bir dönem önceki başarı notları açısından da değerlendirilmiştir.

Cisplatin (CIS)-induced nephrotoxicity is associated with oxidative stress, apoptosis, inflammation, and fibrogenesis. In this study, we investigated the therapeutic effects of ranolazine (RAN), a current antianginal drug known to experimentally reduce oxidative damage in CIS-induced nephrotoxicity. We randomly assigned thirty-two Sprague Dawley rats to one of four groups (Control, CIS, CIS+RAN, and RAN+CIS). We evaluated kidney function parameters including blood urea nitrogen (BUN), creatinine (Cre), electrolytes, and albumin, as well as tissue biochemical parameters including malondialdehyde (MDA) and antioxidant enzymes. Histopathological parameters were also assessed. We observed a significant increase in BUN and Cre values in the CIS group compared to the control group (p0.05), and serum electrolytes were comparable among groups. Furthermore, a statistically significant increase in albumin levels was observed in the CIS+RAN group compared to the CIS group (p0.05). Our findings suggest that the beneficial effects of RAN on CIS-induced nephrotoxicity may be related to its antioxidant activity.

In this study, a series of novel Schiff bases (4a-4h) containing 1,2,4-triazole structure were synthesized through a condensation reaction of 3-alkyl(aryl)-4-amino-4,5-dihydro-1H-1,2,4-triazol-5-ones with 3-(4-methylbenzenesulfonyloxy)-benzaldehyde. The structures of 3-alkyl(aryl)-4-[3-(4-methylsulfonyloxy)-benzylidenamino]-4,5-dihydro-1H-1,2,4-triazol-5-ones (4a-h) were determined through a range of spectroscopic techniques (FT-IR, H-1 NMR, C-13 NMR, and elemental analysis). In addition, enzyme inhibitory properties of the newly synthesized Schiff bases were determined against acetylcholinesterase (AChE). Their K-i values were calculated in the range of 0.70 +/- 0.07-8.65 +/- 5.6 mu M. Besides, their IC50 values were calculated in the range of 0.43-3.87 mu M. Finally, in silico molecular docking interactions of the compounds with AChE target enzyme (PDB ID:4EY7) were evaluated using Chimera and AutoDock Vina softwares. The lowest binding energy levels (-12.0 kcal/mol) of the compounds 4e and 4g with AChE target enzyme were verified the best binding affinities and molecular interactions. Communicated by Ramaswamy H. Sarma Research Foundation of Kafkas University [2018-FM-18] The authors are grateful to the Research Foundation of Kafkas University for financial support under project 2018-FM-18.

This study evaluated the effects of extracts prepared using two different methods (decoction extraction and, Soxhlet ethyl acetate/hexane extraction) from Inula viscosa on H2O2-induced oxidative stress and wound healing model in mouse L929 fibroblast cells. The cytotoxic effect started to disappear statistically (p 2O2, and reduced glutathione (GSH) levels were higher in cell lines only treated only with extract than in oxidative stress-induced cell lines. Consequently, it has been observed that the extracts have positive effects on migration and oxidative stress. Therefore, I. viscosa may serve as a new therapeutic agent for wound healing.

In the present theoretical study, the 2-[1-acetyl-3-methyl-4,5-dihydro-1H-1,2,4-triazol-5-one-4-yl]-phenoxyacetic acide was optimized by B3PW91 and HF methods 6-311+G (d.p) basis set using the Gaussian G09W program. The molecular structure, HOMO and LUMO energy analysis, electronic transitions, total static dipole moment, the mean polarizability, the anisotropy of the polarizability, the mean first-order hyperpolarizability, electronegativity, chemical hardness, molecular electrostatic potential maps (MEP) and Mulliken charges of 2-[1-acetyl-3-methyl-4,5-dihydro-1H-1,2,4-triazol-5-one-4-yl]-phenoxyacetic acide molecule have been investigated by using B3PW91 and HF methods with the 6-311+G (d, p) basis set. The calculated IR data of titled compound were calculated in gas phase by using of 6311+G (d, p) basis sets of B3PW91 and HF methods and are multiplied with appropriate adjustment factors. Theoretical infrared spectrums are formed from the data obtained according to B3PW91 method. In the identification of calculated IR data was used the veda4f program. 1H-NMR and 13C-NMR spectral data values were calculated according to the method of GIAO using the program package Gaussian G09W Software. Experimental data were obtained from the literature. Experimental and theoretical values were inserted into the graphic according to equitation of δ exp=a+b. δ calc. The standard error values were found via SigmaPlot program with regression coefficient of a and b constants. In addition, in vitro antioxidant properties of this compound was investigated.

In this study, the important application areas of triazoles have increased the interest in studies related to them. In this study, the structural parameters, vibrational frequency, the electronic energy, the dipole moment (μ), the highest occupied molecular orbital (HOMO) energy, the lowest unoccupied molecular orbital (LUMO) energy, the polarizability (α), hyper polarizability (β) and the potential energy curves (PEC) of (E)-3-(benzylideneamino)-4H-1,2,4-triazol-4-amine molecule were calculated at Hartree-Fock (HF) and Density Functional Theory (DFT) with B3LYP (Becke 3 Parameter Lee-Yang-Parr) model using the different basis set in gas phase. The potential energy curves of the studied molecule were performed as a function the θ[C3-N5-C2-N3] torsion angle varying from -180º to 180º at 10º intervals using both B3LYP/6-31+G(d) and HF/6-31+G(d) level of theory. The dipole moment value of the molecule was calculated as 5.43 Debye by the B3LYP/6-311++G(2d,2p) method and as 5.73 Debye by the HF/6-311++G(2d,2p) method, respectively. The obtained vibrational wave numbers were scaled with appropriate scale factors and the assigning of these vibrational wavenumbers was made according to the potential energy distribution (PED) using the VEDA 4f program. Also, by using HOMO-LUMO energies, energy gap values, ionization energy, electron affinity, chemical potential, electronegativity, hardness and softness indices were obtained. The approximate geometry of the molecules in three dimensions was drawn in the Gauss View 5.0 molecular imaging program, and all theoretical calculations were used with the Gaussian 09W package program.

In this study, theoretically spectral values of 2-(3-methyl-4,5-dihydro-1H-1,2,4-triazol-5-one-4-yl-azomethine)-phenyl cinnamate was calculated according to Gaussian G09W software. These theoretical values were compared with experimental values and obtained the results are interpreted. For this purpose, firstly, 2-(3-methyl-4,5-dihydro-1H-1,2,4-triazol-5-one-4-yl-azomethine)-phenyl cinnamate molecula were optimized using B3LYP/6-311G(2d,p) basis set. Bond angles, bond lengths, dihedral angles, dipole moments, the highest occupied molecular orbital-lowest unoccupied molecular orbital (HOMO-LUMO) energy, mulliken charges and total energy of the molecule were calculated with B3LYP/6-311G(2d,p) basis set. UV-vis values in ethanol were calculated. In addition, Theoretically calculated IR values of this compound were calculated in gas phase. The calculated IR values are multiplied with appropriate scale factors and the values obtained according to B3LYP method is obtained using theoretical infrared spectrum. The identification of calculated IR values were used veda4f program. Finally, 1H-NMR and 13C-NMR spectral values according to GIAO method was calculated in gas phase and in DMSO solvent. Theoretically and experimentally values were inserted into the graphic according to equitation of δexp=a+b. δ calc. The standard error values were found via SigmaPlot program with regression coefficient of a and b constants. The calculated and experimental results were exhibited a very good agreement.

3-Ethyl-4-(2-benzenesulfonyloxy)-benzylideneamino-4,5-dihydro-1H-1,2,4-triazol-5-one has been optimized using the DFT/B3LYP and B3PW91 methods with the 6-311G(d,p) basis set in the ground state. The vibrational (IR) frequencies, 1H and 13C NMR chemical shift values (in gas phase and in DMSO solvent), nonlinear optical properties (NLO), HOMO−LUMO analysis and molecular electrostatic potential surfaces of 3-Ethyl-4-(2-benzenesulfonyloxy)-benzylideneamino-4,5-dihydro-1H-1,2,4-triazol-5-one have been calculated using the DFT/B3LYP and DFT/B3PW91 methods with the 6-311G(d,p) basis set. IR absorption frequencies of titled molecule were calculated by same methods. Theoretically calculated IR data are multiplied with appropriate adjustment factors. The data obtained according to DFT/B3LYP and DFT/B3PW91 are formed using theoretical infrared spectrums. The veda4f program was used in defining IR data which were calculated data. 1H-NMR and 13C-NMR isotropic shift values were calculated by the method of GIAO using the program package Gaussian G09W. Experimental and theoretical values were inserted into the grafic according to equatation of δ exp=a+b. δ calc. The spectroscopic and structural data of titled molecule has been calculated by using 6-311G(d,p) basis set with DFT/B3LYP and DFT/B3PW9. The values obtained were compared with experimental values.

The objective of our study was to evaluate the antibody responses of health care workers (HCWs) who were vaccinated with booster dose BNT162b2 6 months after 2 doses of the CoronoVac vaccine. The study included 318 HCWs vaccinated with inactive CoronaVac SARS-CoV-2 vaccine in 2 doses. Anti-spike/RBD IgG levels were measured immediately before and 1 month after the booster dose. In the sixth month after CoronaVac vaccination, the median of antibody levels of 1212.02 AU/ML, while it was 9283 AU/mL after BNT162b2 vaccination. IgG antibody titers of over 1050 AU/mL (which is equivalent to 1:80 dilution in the plaque reduction neutralization test) were detected in HCWs 15.09% and 97.8%, respectively. Our results showed that antibody titers increased 8-fold after the booster dose. We believe that the administration of the mRNA vaccine as a booster dose can provide more effective protection against COVID-19 infection, especially in individuals with risk factors. IU-Cerrahpaşa Scientific Research Projects Unit

Aims Despite high vaccination rates, increasing case numbers continue to be reported with the identification of new variants of concern, and the issue of durability of the vaccine-induced immune response remains hot topic. Real-life data regarding time-dependent immunogenicity of inactivated COVID-19 vaccines are scarce. We aimed to investigate the changes in the antibody at the different times after the second dose of the CoronaVac vaccine. Methods The study included 175 HCWs vaccinated with inactive CoronaVac (Sinovac Life Sciences, China) SARS-CoV-2 vaccine in two doses. Anti-spike/RBD IgG levels were measured first, third, and sixth months after the second dose. Chemiluminescent microparticle immunoassay (IgG II Quant test, Abbott, USA), which is 100% compatible with plaque reduction neutralization test, was used. Results Mean age of the participants was 38 +/- 11.23 years (range between 22 and 66) of whom 119 (63.9%) were female, and 56 (32%) were male. Dramatic reductions were demonstrated in median antibody levels particularly in the infection-naive group, comprising 138 HCWs compared to those with prior history of COVID-19 infection (n = 37) (p < 0.001). There was no difference between the two groups in terms of age, gender, blood groups, BMI, and comorbid diseases. Conclusions While antibody positivity remained above 90% in the 6th month after two doses of inactivated vaccine in HCWs, the median titers of neutralizing antibodies decreased rapidly. The decrease was more rapid and significant in those with no history of prior COVID-19 infection. In this critical phase of the pandemic, where we are facing the dominance of the Omicron variant after Delta, booster doses have become vital. IU-Cerrahpasa Scientific Research Projects Unit

Saxagliptin is an effective and selective dipeptidyl peptidase-4 (DPP-4) inhibitor. This study was designed to determine possible protective effects of saxagliptin against damage caused by renal ischaemia/reperfusion (I/R) in rats. In this study, 40 rats were divided into 4 groups (