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    2,3-Dichloronaphthoquinone derivatives: Synthesis, antimicrobial activity, molecular modelling and ADMET studies
    (Academic Press Inc Elsevier Science, 2024) Kolancilar, Hakan; Ozcan, Hafize; Yilmaz, Ays en uekinci; Salan, Alparslan Semih; Ece, Abdulilah
    In the present study, an intermediate namely 2-(3-bromopropylamino)-3-chloronaphthalene-1,4-dione was initially synthesized via the nucleophilic addition-elimination reaction between 2,3-dichloro-1,4-naphthoquinone and 3-bromo-1-aminopropane. Then a coupling reaction between the intermediate and piperazine derivatives yielded a number of 1,4-naphthoquinone derivatives. Spectroscopic analysis successfully characterized the products that were obtained in good yields. In vitro antibacterial properties of the compounds were examined against different bacterial strains. In vitro antibacterial properties of the compounds were examined against the bacterial strains S. Aureus, E. Faecalis, E. Coli and P. Aeruginosa. While compound 9 was found to be effective against all bacterial strains used, compound 12 was active against three strains and compounds 10 and 11 were effective against the two. None of the compounds are effective against C. albicans strain. In silico molecular docking studies revealed that all compounds had docking scores comparable to the antibacterial drugs ciprofloxacin and gentamicin and might be considered as DNA gyrase B inhibitors. Molecular dynamics simulations were also conducted for a better understanding of the stability and the selected docked complexes. Additionally, the drug similarity of the synthesized compounds and ADMET characteristics were examined in conjunction with the antibiotic ciprofloxacin, and drug potentials were then evaluated. Compatible predictions were found with the drug similarity and ADMET parameters.
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    Novel synthesis naringenin-benzyl piperazine derivatives prevent glioblastoma invasion by inhibiting the hypoxia-induced IL6/JAK2/STAT3 axis and activating caspase-dependent apoptosis
    (Academic Press Inc Elsevier Science, 2022) Zaim, Omer; Doganlar, Oguzhan; Doganlar, Zeynep Banu; Ozcan, Hafize; Zreigh, Mohamed M.; Kurtdere, Kardelen
    [Abstract Not Available]
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    Pyrrole-Based Schiff-Bases: Synthesis, Fluorescent Properties, Molecular Docking and in silico ADME/Tox Profiling Studies
    (Wiley-V C H Verlag Gmbh, 2023) Ozcan, Hafize
    Condensation reactions of methyl 5-formyl-1H-pyrrole-2-carboxylate with 4-aminobenzonitrile and N, N-dimethyl-p-phenylenediamine yielded two conjugated Schiff bases with pyrrole rings. Fluorescence spectroscopy was used to examine the molecules ' selectivity for different metal salts, and it was discovered that the PL1 molecule was selective for the Pb2+ ion. In addition, the interactions of the same molecules with the polo-like kinase 1 (PLK1) enzyme were investigated by molecular docking with the Autock Tools 1.5.6 program, and the synthesized Schiff bases formed stable complexes with the PLK1 with binding affinity values of -6.5 and -6.4 kcal/mol for PL1 and PL2 respectively. The SwissADME and ADMET web tools were used to calculate in silico ADME/Tox profiles of the synthesized molecules.
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    Suzuki coupling reactions catalyzed by Schiff base supported palladium complexes bearing the vitamin B6 cofactor
    (Elsevier, 2021) Neshat, Abdollah; Gholinejad, Mohammad; Ozcan, Hafize; Khosravi, Faezeh; Mobarakeh, Ali Mousavizadeh; Zaim, Omer
    Novel Schiff bases were synthesized by condensing aromatic amines with pyridoxal-5'-phosphate and charac-terized by using FT-IR, H-1 NMR, and C-13 NMR spectroscopic techniques. The resulting Schiff bases were utilized as bidentate ligands, coordinating via imine nitrogen and phenolate oxygen atoms, to stabilize palladium ions. Aryl substituents on imine nitrogen allowed for fine tuning of the stereoelectronic properties of the Schiff bases. The catalytic activity of the selected palladium complexes was investigated in the Suzuki cross-coupling reaction of a series of aryl halides with boronic acids in H2O/EtOH (1:1). Out of four complexes investigated in the cross-coupling reactions, Pd(L-8)(2), bearing a methoxy substituent on aryl imine, showed the highest activity at low catalyst loading. The scope of the reaction was also investigated with 26 samples.
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    Synthesis, antimicrobial activity, and ion transportation investigation of four new [1+1] condensed furan and thiophene-based cycloheterophane amides
    (Wiley, 2020) Erkus, Betul; Ozcan, Hafize; Zaim, Omer
    Four new macrocyclic compounds with thiophene (L1 and L2) and furan (L3 and L4) rings were synthesized and characterized by IR, H-1 NMR, C-13 NMR, and Q-TOF spectral data. Macrocyclic amides (L1, L2, L3, and L4) were tested for ion transportation with Na+ and K+ ions, and also, antimicrobial activities were investigated against the Gram-negative Escherichia coli ATCC 25922, Gram-positive Staphylococcus aureus ATCC 25923, Gram-negative Listeria monocytogenes ATCC 19115, Gram-negative Salmonella typhimurium ATCC 14028, Bacillus cereus bacteria, and Candida albicans ATCC 10231 for all amides.
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    Synthesis, Cancer-Selective Antiproliferative and Apoptotic Effects of Some (±)-Naringenin Cycloaminoethyl Derivatives
    (Wiley-V C H Verlag Gmbh, 2018) Zaim, Omer; Doganlar, Oguzhan; Zreigh, Mohamed M.; Doganlar, Zeynep Banu; Ozcan, Hafize
    Naringenin is a naturally occurring flavonoid and due to its broad spectrum of biological activities, including anticancer properties, has attracted scientific attention in recent years. To contribute to these studies, we synthesized some new (+/-)-naringenin cyclic aminoethyl derivatives, analyzed the cytotoxic and anti-proliferative properties of them via 3-(4,5-dimethylthiazol-2-yl)-2,5-diphenyl-2H-tetrazolium bromide (MTT) assay, and mitochondrial apoptosis signaling response and gene expressions belong to caspase-3 depended apoptosis as biomarkers in both healthy and cancer cell lines. Our results suggest that some of our naringenin derivatives are potential anticancer agents with a selective death potential and targeting properties for mitochondrial apoptosis signaling against at least human cervix and breast cancer.
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    Synthesis, reactions and DFT study of tropolone N,N-dimethylthiocarbamate
    (Pergamon-Elsevier Science Ltd, 2015) Zaim, Omer; Tuzun, Nurcan S.; Cevik, Busra; Ozcan, Hafize; Boz, Esra
    A new tropolone derivative namely O-(7-oxocyclohepta-1,3,5-trienyl) dimethylthiocarbamate was synthesized from tropolone and N,N-dimethylthiocarbamoyl chloride and its reactions with lithium halides in acidic media were examined. The product of each lithium halide treatment was identical and identified as S-(3-oxocyclohepta-1,4,6-trienyl) dimethylcarbamothioate. Eventually it was converted to 3-mercapto 2,4,6-cycloheptatrien-1-one on treatment with base. DFT calculations at the B3LYP/6-311++G** level were performed on the key elimination step of the mechanism, which was proposed by Ponaras et al. on analogous five-membered ring systems. The experimentally observed regioselectivity was correlated to the calculated activation barriers on five and seven-membered systems in the elimination step such that in both cases, experimentally observed product was favored over the alternative one. Thus, quantum mechanical calculations have provided insights into the synthetic pathway and regioselectivity of the reaction in this study, in comparison to the analogous five-membered system. (C) 2015 Elsevier Ltd. All rights reserved.