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Öğe Benzothiazole Derived Ether Hybrids as Potent Anti-Thymidine Phosphorylase Agents: Synthesis, In Vitro, and Computational Investigations(Wiley-V C H Verlag Gmbh, 2025) Usman, Muhammad; Alam, Aftab; Zainab; Khan, Majid; Tuezuen, Burak; Ayaz, Muhammad; Alanazi, Mohammed M.This work is based on the synthesis of new ether derivatives bearing benzothiazole (BTA) scaffold through multistep reaction process. Initially, BTA was prepared by refluxing 4-hydroxybenzaldehyde with aminothiophenol having sodium metabisulfite in dimethylformamide (DMF); subsequently, the product was further refluxed with different substituted benzyl and alkyl bromides in acetone to get ether hybrids of BTA in good yields. Structurally, these compounds were confirmed by means of 1H, 13C-NMR, and mass spectrometry and evaluated for in vitro thymidine phosphorylase (TP) inhibitory activity. In the series, seven compounds attributed excellent inhibition against TP enzyme better than the standard. Similarly, three compounds showed good activity, whereas two compounds were found inactive. Moreover, all these compounds showed no toxicity to normal human fibroblast cell line (BJ cell line). In addition, Gaussian calculations were performed on the 6-31++g(d,p) basis set to examine the 13 synthesized compounds at the B3LYP, HF, and M062X levels. Additionally, molecular docking calculations were performed on TP enzyme proteins (PDB IDs: 4EAD, 2WK6, and 4LHM), and absorption, distribution, metabolism, excretion/toxicity (ADME/T) calculations were performed to investigate the effects and responses of these compounds in human metabolism.Öğe Design, synthesis, characterization, and theoretical calculations, along with in silico and in vitro antimicrobial proprieties of new isoxazole-amide conjugates(De Gruyter Poland Sp Z O O, 2024) Barghady, Najoua; Assou, Soumia Ait; Er-Rajy, Mohammed; Boujdi, Khalid; Arzine, Aziz; Rhazi, Yassine; Tuezuen, BurakFunctionalized isoxazoles provide valuable structural motifs, opening up a wide range of uses in the medicinal, pharmacological, and pharmaceutical fields. Within this scope, an efficient approach has been adopted to synthesize a novel series of functionalized isoxazole derivatives, starting from aza-aurone, providing reproducible access to the desired isoxazoles in excellent yields. All synthesized compounds were structurally elucidated through the use of various spectroscopic techniques and mass spectrometry. The derivatives generated were screened for their antimicrobial potential against the fungus Candida albicans as well as three bacterial strains. The results show that almost all of the tested isoxazole derivatives were found to be significantly potent against the fungus C. albicans. The functionalized isoxazoles were also computed using the Gaussian software package with the 6-31++G(d,p) basis set at B3LYP, HF, and M062X levels, and their chemical activities were compared. Moreover, the molecular docking studies of tested isoxazole compounds were performed against the C. albicans receptor. The results suggest that the newly synthesized compounds exhibit docking scores ranging from -10.29 to -15.08 kcal/mol, revealing a high affinity for the target enzyme (5V5Z). Lastly, drug similarity studies and ADMET (absorption, distribution, metabolism, excretion, and toxicity) properties assessments indicate that isoxazole derivatives have favorable absorption, distribution, and metabolism properties associated with a proven lack of toxicity.Öğe Enhanced Corrosion-Inhibition performance of amino Gossypol: A comprehensive theoretical study(Elsevier, 2024) Berdimuradov, Khasan; Berdimurodov, Elyor; El Ibrahimi, Brahim; Demir, Muslum; Colak, Suleyman Gokhan; Tuezuen, Burak; Rakhmatullaeva, MavjudaThis study highlights the potential of amino gossypol as a green corrosion inhibitor. Comprehensive DFT calculations reveal that the electronic properties of amino gossypol, including HOMO and LUMO values, which indicate its strong electron transfer capacity and effective adsorption on steel surfaces. DFT research demonstrates a good electron transfer capacity with HOMO and LUMO values of -5.1103 eV and -0.947 eV, respectively. The study employs (molecular dynamics (MD) and Monte Carlo (MC)) simulations to investigate the interaction dynamics of amino gossypol with steel, demonstrating robust adsorption energy and the formation of a stable protective layer. The inhibitor's adsorption energy of -65.108 Kcal/mol shows robust and spontaneous adhesion to steel, increased by its optimized molecular structure and physisorption and chemisorption methods. The substantial polarizability (gamma DFTInh = 452.31) and specific charge distribution, with significant negative charges on oxygen atoms, facilitate efficient corrosion inhibition. Theoretical results, including reactivity indices such as chemical softness (0.4804) and electrophilicity index (2.2031), establish a strong platform for future practical investigation and possible commercial use of amino gossypol. MD simulations confirm the formation of a stable and persistent protective layer on Fe(110) surfaces. Amino gossypol is presented as an environmentally friendly and sustainable corrosion inhibitor, aligning with the growing demand for green industrial solutions. The theoretical and computational analyses predict significant corrosion inhibition performance of amino gossypol, supported by its optimized molecular structure and strong binding affinity to steel.Öğe Influence of ZnO Nanoparticle Size on Barrier Performance and Corrosion Protection of Poly(dimethylsiloxane)-Coated Q235 Steel in Chloride Environment: Bode and Computational Simulation Investigations(Springernature, 2024) Arukalam, Innocent O.; Uzochukwu, Ikechukwu N.; Tuezuen, Burak; Dagdag, O.; Oguzie, Emeka E.Ethylhexanoic acid-modified PDMS-ZnO nanocoatings containing varying dimensions of ZnO nanoparticles (30, 50 and 90 nm) were prepared. The main objective was to appraise the effect of varying dimensions of ZnO nanoparticles on the protective efficacy of ethylhexanoic acid-modified PDMS coating in aqueous solution of 3.5 wt% NaCl/Pseudomonas aeruginosa. Barrier properties and anti-corrosion performance of the coatings were evaluated by electrochemical impedance spectroscopy (EIS). Computational simulation techniques [quantum chemical computation (QCC) via density functional theory (DFT) and molecular dynamics (MD) simulation] were employed to provide molecular/atomistic level information on the chemical molecules responsible for corrosion protection performance and their adsorption phenomena. EIS results showed that the coating containing 30 nm ZnO nanoparticles maintained high impedance values in the order of 109 magnitude throughout the immersion periods. The obtained results were validated by wettability, scanning electron microscopy (SEM) and Fourier transform infrared (FTIR) spectroscopy results. The DFT calculations showed that PDMS and ethylhexanoic acid with energy gaps of 5.123 and 5.337 eV, respectively, are most responsible for the corrosion protection effect. The good adsorption of the coating containing 30 nm ZnO particles was validated by MD simulation result with adsorption energies (Eads) of - 2.28 kcal/mol, suggesting it is most susceptible for hydrophilic interaction.Öğe Response Surface Methodology (RSM) Design to Optimize the Cathode of Li-Ions Batteries Recycling in Deep Eutectic Solvent and DFT Simulation(Korean Institute Chemical Engineers, 2024) Karimi, Saeid; Mafton-Azad, Leila; Behnajady, Bahram; Tuezuen, BurakIn this study, the dissolution of a cathode of Li-ion batteries (CLIB) in a deep eutectic solvent (DES) composed of choline chloride (ChCl) and glucose (G) was investigated using the response surface methodology (RSM) experimental design. The temperature ranged from 45 to 105 degrees C, time from 2 to 26 h, agitation from 250 to 850 rpm, and DES/CLIB ratio from 20 to 100 g/g. According to the analysis of variance (ANOVA), temperature had the most significant impact on the dissolution of all elements (Ni, Co, Mn, and Li). In contrast, agitation had no significant effect on metal recovery. Under optimal conditions, including a temperature of 93 degrees C, a time of 20 h, an agitation of 550 rpm, and a DES/CLIB ratio of 80 g/g, the efficiencies of Ni, Co, Mn, and Li were 85.7%, 90.1%, 89.6%, and 93.2%, respectively, which matched well with the modeling results. This paper presents a comprehensive DFT investigation at the B3LYP/6-31G(d) level of theory on the behavior of transition metal cations in the presence of ChCl and G. Findings elucidate the preference of specific cations for particular ligands, the stability of complex formations, and the crucial role of ligands in electron transfer processes.Öğe Synthesis, biological activities, and molecular docking studies of triazolo[4,3-b]triazine derivatives as a novel class of ?-glucosidase and ?-amylase inhibitors(Wiley-V C H Verlag Gmbh, 2024) Seyfi, Soheila; Salarinejad, Somayeh; Moghimi, Setareh; Toolabi, Mahsa; Sadeghian, Nastaran; Tuezuen, Burak; Firoozpour, LoghmanIn diabetes mellitus, amylase and glucosidase enzymes are the primary triggers. The main function of these enzymes is to break macromolecules into simple sugar units, which directly affect blood sugar levels by increasing blood permeability. To overcome this metabolic effect, there is a need for a potent and effective inhibitor capable of suppressing the enzymatic conversion of sugar macromolecules into their smaller units. Herein, we reported the discovery of a series of substituted triazolo[4,3-b][1,2,4]triazine derivatives as alpha-glucosidase and alpha-amylase inhibitors. All target compounds demonstrated significant inhibitory activities against alpha-glucosidase and alpha-amylase enzymes compared with acarbose as the positive control. The most potent compound 10k, 2-[(6-phenyl-[1,2,4]triazolo[4,3-b][1,2,4]triazin-3-yl)thio]-N-[4-(trifluoromethyl)phenyl]acetamide, demonstrated IC50 values of 31.87 and 24.64 nM against alpha-glucosidase and alpha-amylase enzymes, respectively. To study their mechanism of action, kinetic studies were also done, which determined the mode of inhibition of both enzymes. Molecular docking was used to confirm the binding interactions of the most active compounds.
