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  • Küçük Resim
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    Crystal structure and Hirshfeld surface analysis of 7-ethoxy-5-methyl-2-(pyridin-3-yI)-11,12-di hydro5,11-methano[1,2,4]triazolo[1,5-c][1,3,5-Thenzoxadiazocine
    (Int Union Crystallography, 2018) Aydemir, Ercan; Kansız, Sevgi; Gümüş, Mustafa Kemal; Gorobets, Nikolay Yu; Dege, Necmi
    The title compound, Ci(9)H(19)N(5)O(2), was prepared by the reaction of 3-amino-5(pyridin-3-yl)-1,2,4-triazole with acetone and 2-hydroxy-3-ethoxybenzaldehyde. It crystallizes from ethanol in a tetragonal space group, with one molecule in the asymmetric unit. The 1,2,4-triazole five-membered ring is planar (maximum deviation = 0.0028 angstrom). The pyridine and phenyl rings are also planar with maximum deviations of 0.0091 and 0.0094 angstrom, respectively. In the crystal, N-H center dot center dot center dot N hydrogen bonds link the molecules into supramolecular chains propagating along the c-axis direction. Hirshfeld surface analysis and twodimensional fingerprint plots have been used to analyse the intermolecular interactions present in the crystal.
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    In Vitro Cytotoxicity of Methano[1,2,4]Triazolo-[1,5-C][1,3,5]Benzoxadiazocine Derivatives and Their Effects on Nitrite and Prostaglandin E2 (PGE2) Levels
    (Springer, 2022) Doğan, İnci Selin; Gümüş, Mustafa Kemal; Gorobets, Nikolay Yu; Reis, Rengin; Orak, Duygu; Sipahi, Hande; Sarı, Suat; Chebanov, Valentyn A.
    Biological activity of the Biginelli type heterocycles is extremely broad and provides a suitable platform for the discovery of potent small drug-like molecules. Such activity of 3,4-dihydropyrimidin-2(1H)-one (DHPM) derivatives is widely known, whereas their oxygen-bridged analogs, benzoxadiazocines, are presented quite rarely in the literature. In this study, a series of new methano[1,2,4]triazolo[1,5-c][1,3,5]benzoxadiazocine derivatives (3a-3j) were evaluated in vitro for their activities and molecular docking features. According to the molecular docking study, COX-2 and PGE(2)S appeared as likely targets responsible for the reduced PGE(2) levels caused by the title compounds. The cytotoxicity of compounds 3a-3g, 3j was evaluated on RAW 264.7 murine macrophage cell line by MTT assay after treatment for 24 h with various doses (25, 50, 100 mu M) of these compounds. Then, compounds admitting cell viability higher than 70% were tested for their anti-inflammatory activity at non-toxic doses by evaluating the nitrite level of cell supernatants with the Griess reagent. Compounds 3c and 3f demonstrated significant inhibition of nitrite production (by 29 and 25%, respectively) at 100 mu M (p < 0.05). These compounds significantly inhibited PGE(2) production, thus suggesting analgesic activity.
  • Küçük Resim
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    Structural features of 7-methoxy-5-methy1-2-(pyridin-3-y1)-11,12-dihydro-5,11-methano[1,2,4]triazolo[1,5-c][1,3,5]benzoxadiazocine: Experimental and theoretical (HF and DFT) studies, surface properties (MEP, Hirshfeld)
    (Elsevier, 2018) Gümüş, Mustafa Kemal; Kansız, Sevgi; Aydemir, Ercan; Gorobets, Nikolay Yu; Dege, Necmi
    he molecular structure of7-methoxy-5-methyl-2-(pyridin-3-yl)-11,12-dihydro-5,11-methano[1,2,4]tri-azolo[1,5-c][1,3,5]benzoxadiazocine that formulated as (C18H17N5O2) was determined by single-crystal X-ray diffraction and FT-IR spectroscopy. The crystal structure is triclinic, space group P-1 with parametersa¼10.0175(7) Å, b¼9.9702(6) Å, c¼17.5941(10) Å,a¼96.546(5) ,b¼106.069(5) ,g¼97.178(5) ,V¼1654.87(19) Å3,Z¼4. Theoretical calculations have been carried out by using Hartree-Fock (HF) andDensity Functional Theory (DFT) methods. The vibrational frequencies were calculated by using HF/6-31G(d,p) and DFT/B3LYP/6-31G(d,p) basis sets in ground state. The calculated structural parameters(bond lengths, bond angles, torsion angles) and vibrational assignments were compared with theirexperimental data. Molecular Electrostatic Potential (MEP) map of the compound was obtained by usingthe optimized structures. Furthermore, the frontier molecular orbitals have been created for the com-pound. Crystal Explorer program was used to determine remarkable interactions in the crystal.