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    Evaluation of optimum carbonization conditions of the blended domestic polymeric waste, biomass and lignite in the presence of catalyst by Taguchi and ANOVA optimization analysis
    (Elsevier, 2022) Basar, Canan Akmil; Korkmaz, Aydan Aksogan; Onal, Yunus; Utku, Tugba
    In this work, the effects of blending mass ratio, pyrolysis temperature, pyrolysis time, heating rate, and amount of catalyst on the pyrolysis of the blended lignite (EL), pistachio shell (PS) and domestic wastes (DW) were investigated. The influence of experimental parameters on the char, liquid and gas efficiency was statistically evaluated by the Taguchi method and ANOVA analysis. The optimum experimental conditions is a1b1c2d1e3, a3b1c1d1e2, a2b3c2d3e2 for liquid efficiency, char efficiency and gas efficiency respectively. The amount of catalyst was found to be the most effective parameter for solid efficiency and the mass ratio for both liquid and gas efficiency. The char, liquid and gas efficiencys estimated by the Taguchi method under optimum experimental conditions are 39.58%, 18.5% and 47.04%, respectively. The char efficiency of 42.54%, liquid efficiency of 19.78% and gas efficiency of 49.83% were determined under optimum experimental conditions obtained by the Taguchi method. Analysis of Variance (ANOVA) was also used to determine the mean response magnitudes of each controllable process parameter. ANOVA analysis results support the results found by the Taguchi method. In the carbonization process, FTIR, XRD and SEM analyzes were performed to determine the structural change of the solid product depending on the temperature.
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    Insights into solvent effects on molecular properties, physicochemical parameters, and NLO behavior of brinzolamide, a bioactive sulfonamide: A computational study
    (Elsevier, 2022) Serin, Suemeyya; Kaya, Guelsen; Utku, Tugba
    In this study, quantum chemical calculations performed on brinzolamide (BZ), a sulfonamide derivative widely used as an antibacterial and antifungal drug, are presented. The molecular geometry optimizations of BZ were calculated by using both B3LYP functional and HF method with the 6-31G (d, p) basis set via Gaussian software. Since solvent phase behaviors are extremely important especially for drug molecules, calculations were renewed for BZ in ten different solvent environments. Universal solvation model SMD (Solvent Model based on Density) was utilized for solvent phase simulations. Mulliken and natural atomic charges, frontier molecular orbital (FMO) energies, quantum chemical descriptors were studied in detail according to solvent and method variation. In addition, the partition coefficient (logPow) value, which is an important parameter for the activity of the drug candidates, was theoretically estimated according to the relevant formula through the computed values for the water and 1-octanol phases for each methodology. The slightly lipophilic character of the BZ molecule was supported by the obtained values and the molecular lipophilicity potential map prepared by means of Molins-piration Galaxy 3D Structure Generator v2018.01 beta program. In the nonlinear optical (NLO) property anal-ysis, dipole moment (mu tot), mean polarizability (alpha tot), anisotropic polarizability (Delta alpha), and mean first-order hyperpolarizability (beta tot) values of BZ and the solvent effect on these values have been reported. Last, the interaction energies between donor and acceptor orbitals were calculated by the analysis of natural bond or-bitals, and the obtained results were summarized.
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    Synthesis, characterization, computational studies and biological activities of novel NHC precursor and its silver (I) and selenium compounds
    (Elsevier, 2025) Serin, Sumeyya; Karakas, Gulsen; Mumcu, Akin; Ulu, Oznur Dogan; Dik, Gamze; Utku, Tugba; Ates, Burhan
    The potential applications of fluorine in drug design are expanding rapidly. The evolution of synthetic methodologies has engendered the conception of novel fluorinated motifs. In the present study, the effective use of N-heterocyclic carbenes (NHCs) in pharmaceutical chemistry was combined with the enhancing role of fluorine groups in bioactivity, and the synthesis of a new NHC precursor (1) containing 2,6-difluorobenzyl group was achieved. Respective Ag-NHC (2) and Se-NHC (3) compounds were prepared from the synthesized NHC precursor. Structural characterization of each compound (1-3) was conducted by H-1, C-13 and F-19 NMR, FT-IR, UV-visible spectroscopy, and elemental analysis methods. The antioxidant activity of these compounds was evaluated by using ABTS and DPPH radical scavenging assays as well as their ability to inhibit the acetylcholine esterase (AChE) enzyme. Besides, density functional theory (DFT) computations were performed in order to comparatively peruse the molecular structures, electronic properties, reactivity tendencies, donor-acceptor interactions, and electrostatic surface properties of compounds 1-3 for both vacuum and CHCl3 phase. The reactivity ranking for the gas phase was clearly determined to be 3 < 2 < 1, based on the calculated energy gap values. The excited state characteristics of 1-3 in CHCl3 were calculated by the TD-DFT method. The antioxidant activity showed that the compounds, particularly compound 3 displayed effective antioxidant activities. According to the enzyme inhibition outcomes, compound 2 (IC50 value 8.43 +/- 0.71 mu M) had the most effective AChE inhibition among the synthesized compounds. Taken together, this investigation revealed the synthesis, characterization of various novel compounds (1-3) with, antioxidant potentials, AChE inhibitory activities, and quantum chemical calculations.