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    Pyrazoline compounds containing different groups: Design, synthesis and comprehensive molecular docking studies
    (Muhammet DOĞAN, 2024) Yalazan, Halise; Koç, Damla; Fandakli, Seda; Tüzün, Burak; Kantekin, Halit
    In the presented study, a series of methoxylated pyrazoline compounds containing amine (Py1-NH2 and Py2-NH2), tosyl (Py1-Ts and Py2-Ts), and nitrile (Py1-CN and Py2-CN) group were synthesized The structures of these compounds were clarified (by MS, FT-IR, and NMR analysis) through the use of mass spectral (spectrometer), FT-IR (spectrophotometer), and NMR (spectrometer) data. In order to examine the chemical properties of methoxylated pyrazoline derivatives theoretically, calculations were performed on the B3LYP, HF, and M06-2x methods using the 6-31++g(d,p) basis set. In addition, molecular docking calculations were performed to examine the interactions of methoxylated pyrazoline derivatives against cancer proteins. Afterwards, ADME/T was performed to examine the effects of methoxylated pyrazoline derivatives as drugs on human metabolism. According to the Gaussian calculations, the Py1-NH2 molecule is typically more active than other molecules. However, after the molecular docking calculations, the compounds' effects on cancer proteins were examined, and it was discovered that the Py1-NH2 molecule had more activity overall than the others. Following a comprehensive examination of the compounds' interactions with cancer proteins, the ADME properties of the molecules were examined. According to this analysis, it would not be detrimental to use the chemicals as drugs for human metabolism.
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    Quinoline-fused both non-peripheral and peripheral ZnII and MgII phthalocyanines: Anti-cholinesterase, anti- ?-glucosidase, DNA nuclease, antioxidant activities, and in silico studies
    (08.04.2022) Yalazan, Halise; Tüzün,Burak; Akkaya, Didem; Barut, Burak; Kantekin, Halit; Yıldırmıs, Sermet
    Quinoline-fused ZnII (ZnPcp/ZnPcnp) and MgII (MgPcp/MgPcnp) phthalocyanines with four 4-methylquinolin-2-ol (1) at non-peripheral or peripheral positions of the phthalocyanine core have been synthesized via cyclotetramerization of phthalonitrile derivatives (CNp/CNnp) in the presence of zinc (II) and magnesium (II) metal ions in this study. After synthesis and characterization processes, anti-cholinesterase, anti-α-glucosidase, DNA nuclease, antioxidant activities, and in silico calculations of both peripheral and non-peripheral ZnII and MgII phthalocyanines were investigated. The inhibitory effects of metallated phthalocyanines on acetylcholinesterase, butyrylcholinesterase, and α-glucosidase enzymes were tested by spectrophotometric method. Theoretical methods are used to compare both the chemical and biological activities of the studied phthalonitrile derivatives and metallated phthalocyanine compounds.
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    Synthesis, characterization, chemical and biological activities of 4-(4-methoxyphenethyl)-5- benzyl-2-hydroxy-2H-1,2,4-triazole-3(4H)-one phthalocyanine derivatives
    (Elsevier B.V., 2023) Sarkı, Gülpınar; Tüzün, Burak; Ünlüer, Dilek; Kantekin, Halit
    Different properties of phthalocyanine compounds can be measured both theoretically and experimentally. In this study, tetra substituted phthalocyanines (H2 (2) and CuII (3) were performed using 4-(4-(4-methoxyphenethyl)-3-benzyl-5-oxo-4,5-dihydro-1,2,4 triazol-1-yl)phthalonitrile (1). The structures of all these original compounds synthesized were elucidated using distinctive of spectroscopic techniques.Theoretical comparison of the chemical and biological activities of phthalocyanine molecules and its copper metal complex has been made. Chemical activities were compared with Gaussian software program and biological activities were compared with molecular docking calculations. Used proteins for biological activity are the crystal structure of estrogen receptor protein (from the breast cancer), ID: 1A52, crystal structure of VEGFR kinase protein (from liver cancer), ID: 3WZE, crystal structure of MLK4 kinase (colon cancer) ID: 4UYA, and crystal structure of an allosteric Eya2 phosphatase inhibitor protein (from lung cancer), ID: 5ZMA. After, the interactions between molecules and proteins were determined using the Protein-Ligand Interaction Profiler (PLIP) server. © 2022