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    Integrated experimental and theoretical approaches to investigate the molecular mechanisms of the enantioseparation of chiral anticonvulsant and antifungal compounds
    (Elsevier B.V., 2022) Gambacorta N.; Özdemir Z.; Doğan İ.S.; Ciriaco F.; Zenni Y.N.; Karakurt A.; Saraç S.
    Previously, some racemic 1-(phenyl/4-chlorophenyl)-2-(1H-triazole-1-yl)ethanol ester derivatives having a stereogenic center in their structure were synthesized and investigated for their anticonvulsant and antifungal activities. In this work, the direct enantiomeric separations of four compounds (1–4) were developed on the commercially available chiral stationary phase amylose tris(3,5-dimethyphenylcarbamate) (Chiralpak AD) in the normal phase HPLC mode. The influences of the mobile phase composition were also investigated. By mobile phase modified with n-hexane, the retention times were shorter than with methanol. The best results were obtained for all compounds (1–4) using the mobile phase of methanol/n-hexane (80:20 v/v) at a flow rate of 0.5 mL/min and the resolutions of the enantiomers were 3.38, 2.84, 1.89, and 1.53, respectively. Thus, the proposed HPLC method can facilitate further chemical and pharmacological studies on compounds 1–4 and their enantiomers. In addition, the molecular mechanism behind the possible chiral recognition was discussed based on the experimental and theoretical results of the enantiomeric separation and molecular dynamics studies. © 2022 Elsevier B.V.
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    Synthesis and analgesic, antiinflammatory and antimicrobial evaluation of 6-substituted-3(2H)-pyridazinone-2-acetyl-2- (substituted benzal) hydrazone derivatives
    (Society of Pharmaceutical Sciences of Ankara (FABAD), 2012) Özdemir Z.; Gökçe M.; Karakurt A.
    In present study a series of new 6-substituted-3(2H)-pyridazinone-2-acetyl-2- (substituted benzal) hydrazone derivatives were synthesized and evaluated for analgesic, and anti-inflammatory and antimicrobial activities. The structures of these new pyridazinone derivatives were confirmed by their IR, 1H-NMR spectra and elementary analysis. Analgesic activity of new pyridazinone derivatives have been tested by the phenylbenzoquinone-induced writhing test (PBQ test), and anti-inflammatory activity have been evaluated the carragenan-induced paw edema method. A significant dependence of the anti-inflammatory and analgesic effects on the substituents has been observed. The pharmacological study of these compounds confirms that modification of the atom or chemical group at phenyl ring of benzalhydrazon moiety influences analgesic and anti-inflammatory activities. Synthesized compounds have been shown moderate antimicrobial activities.
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    Synthesis and cytotoxicity studies on new pyrazolecontaining oxime ester derivatives
    (University of Benin, 2021) Karakurt A.; Bozbey I.; Uslu H.; Sari S.; Ozdemir Z.; Salva E.
    Purpose: To synthesize a series of new 1-(2-naphthyl)-2-(1H-pyrazol-1-yl)ethanone oxime ester derivatives (5-12) with potential anticancer properties, and to determine their cytotoxic effects in mouse fibroblast and human neuroblastoma cell lines. Methods: The title compounds were obtained through sodium salt reaction of 1-(naphthalene-2-yl)-2-(1H-pyrazol-1-yl)etanone oxime (4) with various acyl chlorides. The cytotoxic effects were evaluated by MTS colorimetric assay, while physicochemical descriptors were calculated using QikProp software. Results: Most of the compounds showed approximately 50-60 % inhibition against SH-SY5Y neuroblastoma cells at 100 ?M. Of these, compound 7a was the most active combination with an IC50 value of 85.94 ?M. The toxic effect of the compounds on mouse fibroblast cell line was insignificant (p < 0.05) even when the dose was increased. The calculated physicochemical properties of the compounds were within drug-like chemical space. Conclusion: The synthesized oxime ester derivatives with pyrazole ring exhibit selective toxicity to neuroblastoma cells without affecting healthy mouse fibroblast cells. The compounds proved to be druglike while their pharmacokinetic features were also encouraging, and were in line with in silico predictions. © 2019 The authors.
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    An X-ray and DFT computational study on 1-(Naphthalene-2-yl)-2-(1H-pyrazol- 1-yl) ethanone O-butyl Oxime
    (2012) Şahin Z.S.; ÖzdemIr Z.; Karakurt A.; Işik S.
    The title compound, 1-(naphthalene-2-yl)-2-(1H-pyrazol-1-yl)ethanone O-butyl oxime, I, was synthesized. The crystal and molecular structures of I were determined by IR, 1H-NMR, mass spectrum, elemental analysis and X-ray single crystal diffraction. Molecular geometry from X-ray experiment of I in the ground state was compared using the Density Functional Theory (DFT) with B3LYP/6-311G(d,p) basis set. In addition, DFT calculation, molecular electrostatic potentials (MEP) and frontier molecular orbitals of I were performed at the B3LYP/6-311G(d,p) level of the theory.