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    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
    Novel Trifluoromethyl Containing Azo-Imin compounds: Synthesis, Characterization, and Investigation of Antioxidant Properties Using In Vitro and In Silico methods
    (2024) Yeşil, Tolga Acar
    In this study, two new molecules 4-((4-methoxyphenyl)diazenyl)-2-(((4-(trifluoromethyl)phenyl)imino)methyl)phenol (3a) and 2-(((4-methoxyphenyl)imino)methyl)-4-((4-(trifluoromethyl)phenyl)diazenyl)phenol (3b) were synthesized. The 1H-NMR, FTIR, UV-vis, and Mass analysis techniques were used to confirm the structures of the 3a and 3b. CUPRAC in vitro antioxidant activity method was also used to investigate the antioxidant properties of synthesized compounds. The compounds' ADME and toxicity parameters were also computed using SwissADME, Protox-II web servers respectively. In silico Molecular docking studies were conducted utilizing four different antioxidant proteins, such as PDB ID: 1N8Q for Lipoxygenase, 1OG5 for CYP2C9, 2CDU for NADPH oxidase, and 4JK4 for Bovine Serum Albumin, to investigate the potential antioxidant properties of the synthesized compounds 3a and 3b. ADME and toxicity (ADMEt) results showed that pharmacokinetic, physico-chemical, drug-similarity, and toxicity data were all appropriate for a potential bioactive agent. Molecular docking results have shown that all docking results were higher than standard (Trolox). The best docking score (-9.4 kcal/mol) was between 3b ligand and 2CDU protein. TEAC values of compounds were also higher than standard which was in harmony with molecular docking scores. From all obtained data It was concluded that the compound 3b has the potential antioxidant agent.
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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.