Erciyes University - AVESIS
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Directorate of High Technics Board Decisions in Public Construction Projects: A Machine Learning Approach to Dispute Resolution
No full textNovel Schiff’s and N-Mannich base derivatives of isatin: Synthesis, spectroscopic characterization, molecular docking, dft studies, in vitro cholinesterase enzyme inhibition and antioxidant properties
No full textIn the present study synthesis, characterization and antioxidant activities of new eight Schiff’s and N-Mannich bases of isatin derivatives with different substituents at the C-5 position of (3a-3h) were researched. DPPH (α,α-diphenyl-β-picrylhydrazyl) free radical scavenging and FRAP (Ferric Reducing Antioxidant Power) methods were applied for in vitro antioxidant activities of the compounds. DPPH antioxidant analysis revealed that compounds 3f (5-Cl derivative) and 3h (5-Br derivative) had the highest antioxidant capacity. In terms of FRAP antioxidant activity, compound 3f was found to have the highest antioxidant activity. Additionally, cholinesterase enzyme inhibition activity studies were conducted. Among the 8 isatin derivatives synthesized in this study, selectivity was observed for butyrylcholinesterase (BChE) inhibition by compound 3c. The most potent inhibitor of BChE was 3c (IC50=61.340 μΜ). Acetylcholinesterase (AChE) inhibitory activity was not observed for any compound. Chemical characterizations of the compounds were verified by 1D and 2D NMR techniques and mass analysis. Quantum mechanical calculations were performed at B3LYP/6–31G++ (2d,2p) level with density functional theory (DFT) calculations at the Gaussian 09 W package program and in silico evaluation of absorption, distribution, metabolism, excretion, and toxicity (ADMET) features and toxicity profile of molecules have been researched. Molecular docking analysis were performed against PDB ID: 1HD2 and PDB ID: 4BDS for all compounds. Experimental studies revealed that compound 3b, which exhibited the highest butyrylcholinesterase enzyme inhibition, had the highest binding energy (-10.4 kcal/mol) to the 4BDS receptor based on molecular docking analysis. Compounds 3f (-7.4 kcal/mol) and 3 h (-7.3 kcal/mol), which were found to have high antioxidant properties in experimental results, showed the highest binding energy to the 1HD2 receptor based on molecular docking analysis. All molecules satisfied Lipinski's "rule of five" criterion and their drug-like properties were confirmed.</p
Hospital-Acquired Insomnia in Hospitalized Individuals in Internal Medicine Wards: Effects of Admission Reason, Ward Location, and Dependency Status
No full textInvestigating the Mediating Role of Social Support in the Relationship Between Death Anxiety and Stress in Chronic Illness
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Cellulose fibers production from agricultural waste and use as functional cellulose additive in polylactic acid bioplastic films
No full textThis study explores a sustainable method for bioplastic production using agricultural waste. Polylactic acid (PLA)-based films were developed by incorporating cellulose extracted from rice husks (RH) and sunflower stalks (SS). The cellulose extraction process achieved an average efficiency of 85% based on total agricultural waste mass. Chemical structures of PLA and composite films were examined using FTIR spectroscopy. All films were flexible and transparent, with pure PLA films exhibiting higher transparency. Such properties make PLA films ideal for packaging, biomedical, and electronic applications due to their lightweight and adaptable nature. Films containing SS-derived cellulose showed slightly greater thickness (0.197–0.232 mm) compared to those with RH cellulose. FTIR analysis revealed interactions between PLA and cellulose, indicated by reduced intensity of the –OH stretching band at 3338 cm-1 and PLA characteristic peaks at 1452, 1748, and 1181 cm-1. These changes suggest hydrogen bonding and limited polymer chain mobility due to conformational adjustments. The spectra of composite films resembled those of PLA and cellulose, confirming enhanced crystallinity and molecular interactions. This is the first comparative study using cellulose from both RH and SS in PLA-based bioplastics, demonstrating their combined potential as sustainable reinforcements for biodegradable materials
Kırgızistan Orjinli Bazı Süs Bitkisi ve Tıbbi Aromatik Bitkilerin Moleküler, Morfolojik ve Biyokimyasal Karakterizasyonu
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Low-Cost and High-Performance ITO/ZnO/ITO Multilayer Structure for Silicon Heterojunction Solar Cells
No full textBazı yerli ve yabancı kayısı çeşitlerinin Kayseri ekolojisinde pomolojik ve biyokimyasal özelliklerin belirlenmesi
No full textDFT quantum chemical calculations and statistical analysis of 2-amino-6-arylsulfonylbenzonitrile derivatives and their electrical properties
No full textQuantum chemicalcalculations were performed for gas and water phases using theDFT/B3LYP/6-311G(d,p) basis set to determine some molecular properties of2-amino-6-arylsulfonylbenzonitrile derivatives (1-61). The quantum chemicalproperties of these compounds such as EHOMO (highest occupied molecularorbital energy), ELUMO(lowest unoccupied molecular orbital energy), HOMO-LUMO energy gap(∆E), ionization potential (I), chemical hardness (η) and softness (σ),etc. values were calculated and the results were discussed. This research aims toconstruct the relationship between HIV-reverse transcriptase inhibitoryactivity (pIC50) values and classical-quantum descriptors(attributes) of 61 compounds. The values of the attributes are extracted byutilizing B3LYP/6-311G(d,p) method. This endeavour leads to differentstatistical models since the data contain both nonlinearity and clusteredstructure. In this study, 2-amino-6-arylsulfonylbenzonitrile derivatives (1-61)were classified into three subsets based on the atom or group attached at the Xposition: Subset S (compounds 1-19), Subset SO (compounds 20-32), and SubsetSO₂ (compounds 33-61). Then each subgroup is split into more statisticallyhomogeneous subsets using statistical models suggesting that the ratio denotedby ∆EI is the most significant variable that accounts for pIC50 for both groups of S and SO2with 95 and 90 percent coefficients of determination, respectively. On theother hand, for the group SO, we have a more complicated significant variablethat accounts for pIC50, which is I+DMEN*Electrophily . Moreover,In the context of2-amino-6-arylsulfonylbenzonitrile derivatives, compounds 2, 24, and50 for gas phase, and compounds 15, 30, and 50 forwater phase exhibit higher HOMO energies and smaller ΔE values compared toother molecules in the series. This suggests that, according to theΔE values, these compounds have a higher tendency to donate electrons and havea more effective reactivity than the other compounds in the series.</p