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    Design, synthesis, and quantum chemical calculations of triazole-based aroylhydrazone molecules: Dual assessment of antioxidant properties via in vitro and in silico approaches
    (Elsevier, 2025) Dilek, Omer; Yesil, Tolga Acar; Tilki, Tahir; Dede, Bulent
    In this study, five novel Triazole-Based Aroylhydrazone compounds (6a-e) were synthesized in high yields (87-79 %), starting from deferasirox which has known iron chelator, and characterized with NMR, FTIR, Mass, and UV-vis spectroscopic methods. Quantum chemical calculations of all synthesized molecules were performed at the DFT/B3LYP/6-311G(d,p) level. It was observed that both theoretical and experimental spectral values were compatible. Optimized molecular geometries were acquired from DFT calculations and used in molecular docking studies. Tyrosinase (PDB ID: 3NM8) protein was utilized in molecular docking studies. 6d-3NM8 complex had the highest docking score with the -10.1 kcal/mol. Stabilization of the 6d-3NM8 complex during 100 ns was determined via molecular dynamics simulation. Intramolecular interactions of all molecules were also examined by NCI-RDG analysis. The frequently used cupric ion reducing antioxidant capacity method (CUPRAC) was used to determine the antioxidant activity of synthesized compounds and Trolox which is unknown in the literature on its activity in DMSO. The highest TEAC value was 1.76 (6d) while the lowest one was 1.34 (6e). It is possible to say that the synthesized molecule 6d has the potential to be an antioxidant reagent based on the results of in vitro and in silico antioxidant activity.
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    Öğe
    Imidazole and Quinoline-Based Promising Agent for Cancer Treatment; Synthesis, Characterization, and Computational Calculations
    (2024) Yeşil, Tolga Acar; Dilek, Ömer; Tilki, Tahir
    In this study, a novel imidazole and quinoline-based azo compound (MITPDQ) was synthesized, starting from aniline derivative which was used as an intermediate to synthesize nilotinib, which was used in leukemia treatment, characterized, and its structure was elucidated with spectroscopic techniques such as NMR, FTIR, UV, FTIR, and MS. Theoretical calculations using DFT (B3LYP) method and 6-311G (d,p) basis set were done to obtain optimized geometry and spectral data of MITPDQ. Experimental results were compared with theoretical ones and it was observed that they were compatible with each other. Using the optimized geometry of MITPDQ, the molecular docking studies were also conducted with cancer-related proteins. From docking results, the highest docking score was found to be -11.0 kcal/mol between MITPDQ and 2XIR protein. Also, the ADMET properties of MITPDQ were calculated. From ADMET and docking studies, it was concluded that the MITPDQ has the potential to be a drug candidate after further investigations were done related with this field.
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    Öğe
    Promising Novel Heterocyclic Drug Candidates: Synthesis, Characterization, DFT Calculations and In Silico Investigations of Anticancer Behaviors
    (Taylor & Francis Ltd, 2024) Dilek, Omer; Yesil, Tolga Acar; Tilki, Tahir
    In recent years, the inadequacy and high costs of current cancer treatment drugs have led to an increase in research focused on the design and synthesis of new compounds with potential applications in this field and the evaluation of their anticancer properties using in silico methods. For this purpose, four novel heterocyclic compounds (6-9) were synthesized and characterized using spectroscopic techniques. The DFT approach and B3LYP/6-311G(d,p) basis set were used to compare theoretical data with experimental ones and to obtain optimized geometries. It was observed that experimental and theoretical data were in harmony. In silico techniques were used to investigate the potential of synthesized compounds as drug candidates. ADMEt results have shown that all synthesized compounds have Lipinski's rule of five which has searched criteria in drug candidates. Molecular docking studies were also performed against cancer-related proteins. The highest docking score between 2XIR protein and compound 8 was found to be -11.7 kcal/mol, while the lowest was -8.2 kcal/mol between 1MP8 protein and compound 9. To do meaningful comparisons standard drugs were also used in Molecular Docking studies. It was observed that all synthesized molecules had higher docking scores than standard drugs except ifebemtinib. It can be suggested that based on ADMET and molecular docking studies compound 8 has the potential to be a drug candidate after further investigations such as in vitro, in silico, etc., have been performed in this area.
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    Öğe
    Synthesis, Characterization and Investigation of Electrical Conductivity of Poly(2-Oxo-2-Phenyl Ethyl -2-Amino Benzoate)/Bentonite Nanocomposite
    (2022) Yeşil, Tolga Acar; Dilek, Omer; Tilki, Tahir; Yavuz, Mustafa
    This study was carried out in two stages. In the first stage; 2-oxo-2-phenylethyl-2-aminobenzoate (OPA) compound, which was an aniline derivative, was synthesized by starting the appropriate components. Then, poly(OPA) was obtained via chemical polymerization of the OPA in the presence of ammonium peroxydisulfate (APS) as the initiator and DMF as the solvent. Poly(OPA)/Bentonite (BNT) nanocomposite was synthesized by effectively dispersing the inorganic nanolayers of BNT in poly(OPA) matrix by means of intercalation method. In the second stage; the characterization of the synthesized OPA, poly(OPA) and poly(OPA)/BNT nanocomposite was investigated. The OPA was characterized by liquid chromatography mass spectrometry (LC/TOF-MS). The structures of the poly(OPA) and nanocomposite(OPA) were characterized by using Fourier Transform Infrared Spectroscopy (FTIR), thermal gravimetric analysis (TGA) and scanning electron microscopy (SEM). In addition, the conductivity of poly(OPA)/BNT nanocomposite was investigated and change in electrical conductivity was examined.