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    Crystal structure and Hirshfeld surface analysis of 2,2′{(1 E,1′E)-[ethane-1,2-diyibis(azanylyunene)]-bis(methanylylidene)}bis[4-(traluorometnoxy)-phenol]copper(II) hydroquinone hermsoiyate
    (Int Union Crystallography, 2019) Kansiz, Sevgi; Meral, Seher; Dege, Necmi; Agar, Aysen Alaman; Fritsky, Igor O.
    In the title complex, [Cu(C18H12F6N2O4)]center dot 0.5C(6)H(6)O(2), the Cu-II ion has a square-planar coordination geometry, being ligated by two N and two O atoms of the tetradentate open-chain Schiff base ligand 6,6'-{(1E,1'E)-[ethane-1,2-diyl-bis (azanylylidene)] bis (methanylylidene)}bis [2-(trifluoromethoxy) phenol].The crystal packing is stabilized by intramolecular O-H center dot center dot center dot O and intermolecular C-H center dot center dot center dot F, C-H center dot center dot center dot O and C-H center dot center dot center dot pi hydrogen bonds. In addition, weak pi-pi interactions form a three-dimensional structure. Hirshfeld surface analysis and two-dimensional fingerprint plots were performed and created to analyze the intermolecular interactions present in the crystal, indicating that the most important contributions for the crystal packing are from F center dot center dot center dot H/H center dot center dot center dot F (25.7%), H center dot center dot center dot H (23.5%) and C center dot center dot center dot H/H center dot center dot center dot C (12.6%) interactions.
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    Crystal Structure of 3-Acetoxy-2-methyl-N-(4-nitrophenyl)benzamide
    (Japan Soc Analytical Chemistry, 2018) Kansiz, Sevgi; Cakmak, Sukriye; Dege, Necmi; Meral, Gungor; Kutuk, Halil
    The structure of 3-acetoxy-2-methyl-N-(4-nitrophenyl)benzamide was determined by X-ray crystallography. The compound crystallized in a monoclinic system and it was characterized in the space group P2(1)/c with cell parameters a = 5.8658(3), b = 17.1661(10), c = 15.1938(7) angstrom, beta = 103.182(4)degrees, Z = 4, V = 1489.60(14) angstrom(3). The R1 [I > 2 sigma(I)] and wR2 (all data) values are 0.046 and 0.093, respectively, for all 2932 independent reflections. Intramolecular C3-H3 center dot center dot center dot O3 and intermolecular N2-H2 center dot center dot center dot O1, C5-H5 center dot center dot center dot O1 interactions were observed in the crystal lattice.
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    Öğe
    Synthesis, Spectroscopic Characterization, Single-Crystal Structure, Hirshfeld Surface Analysis, and Antimicrobial Studies of 3-Acetoxy-2-methylbenzoic Anhydride
    (Amer Chemical Soc, 2022) Cakmak, Sukriye; Kansiz, Sevgi; Azam, Mohammad; Veyisoglu, Aysel; Yakan, Hasan; Min, Kim
    We report a novel anhydride derivative, 3-acetoxy-2-methylbenzoic anhydride (AMA), obtained from the interaction of 3-acetoxy-2-methylbenzoyl chloride with 3-acetoxy-2-methylbenzoic acid. The synthesized compound was characterized by elemental analysis, IR, H-1 NMR, and C-13 NMR spectroscopic studies and single-crystal X-ray crystallography which revealed the crystallization of AMA as monoclinic with space group P2(1)/c. A Hirshfeld surface analysis was performed to record various intermolecular interactions, indicating the stabilization of the AMA structure by the intermolecular weak C-H center dot center dot center dot O hydrogen bonds and pi center dot center dot center dot pi interactions. The title compound was screened for antibacterial and antifungal activities using a serial dilution technique under aseptic conditions. The results indicate that the title compound has significant antibacterial properties but showed no antifungal behavior.
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    Synthesis, Structural Investigation, Hirshfeld Surface Analysis, and Biological Evaluation of N-(3-Cyanothiophen-2-yl)-2-(thiophen-2yl)acetamide
    (Amer Chemical Soc, 2022) Cakmak, Sukriye; Kansiz, Sevgi; Azam, Mohammad; Ersanli, Cem Cuneyt; Idil, Onder; Veyisoglu, Aysel; Yakan, Hasan
    In this study, a novel heterocyclic amide derivative, N-(3-cyanothiophen- 2-yl)-2-(thiophen- 2-yl)acetamide (I), was obtained by reacting 2-aminothiophene-3-carbonitrile with activated 2-(thiophen-2-yl)acetic acid in a N-acylation reaction and characterized by elemental analyses, FT-IR, H-1 and C-13 NMR spectroscopic studies, and single crystal X-ray crystallography. The crystal packing of I is stabilized by C-H center dot center dot center dot N and N-H center dot center dot center dot N hydrogen bonds. In addition, I was investigated computationally using the density functional theory (DFT) method with the B3LYP exchange and correlation functions in conjunction with the 6311++G(d,p) basis set in the gas phase. Fukui function (FF) analysis was also carried out. Electrophilicity-based charge transfer (ECT) method and charge transfer (Delta N) were computed to examine the interactions between I and DNA bases (such as guanine, thymine, adenine, and cytosine). The most important contributions to the Hirshfeld surface are H center dot center dot center dot H (21%), C center dot center dot center dot H (20%), S center dot center dot center dot H (19%), N center dot center dot center dot H (14%), and O center dot center dot center dot H (12%). An ABTS antioxidant assay was used to evaluate the in vitro antioxidant activity of I. The compound exhibited moderate antioxidant activity. The antimicrobial activity of the title molecule was investigated under aseptic conditions, using the microdilution method, against Gram-positive and Gram-negative bacterial strains, and it also demonstrated significant activity against yeasts (Candida glabrata ATCC 90030, Candida krusei ATCC 34135). The findings revealed that the molecule possesses significant antioxidant and antimicrobial properties.
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    Synthesis, structural studies, Hirshfeld surface analysis, and molecular docking studies of a thiophene-based Schiff base compound
    (Elsevier, 2022) Kansiz, Sevgi; Azam, Mohammad; Basili, Taskin; Meral, Seher; Aktas, Feyzi Alkim; Yesilbag, Semanur; Min, Kim
    A novel nitrothiophene derivative, (( Z )- N -(4-nitrophenyl)-1-(5-nitrothiophen-2-yl)ethan-1-imine, NNPEI, was synthesized by a condensation reaction and characterized by FT-IR, UV-Vis., 1 H-NMR and 13 C-NMR spectroscopy, and single-crystal X-ray crystallography. The structure was further confirmed by theoretical studies using the DFT/B3LYP method with LanL2Z basis set. The experimental results agree well with the findings of theoretical studies. The chemical reactivity and kinetic stability of molecular compounds are determined using the molecular frontier orbitals, HOMO and LUMO. Hirshfeld surface analysis was used to measure different interactions, revealing that the main contributions to the crystal packing come from the interactions O ...H/H ...O (42%), C ...H/H ...C (9.5%), H ...H (8.9%), S ...H/H ...S (7.9%) and N ...H/H ...N (6.3%). Furthermore, molecular docking was used to investigate the binding interactions between MCL1 and NNPEI to choose possible conformation.
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    Öğe
    Zinc(II) coordination compound with N ′-(pyridin-2-ylmethylene) nicotinohydrazide: Synthesis, crystal structure, computational and cytotoxicity studies
    (Elsevier Science Inc, 2024) Adhikari, Suman; Nath, Sourav; Kansiz, Sevgi; Balidya, Nabajyoti; Paul, Anirban Kumar; Dege, Necmi; Sahin, Onur
    In this work, we report on the synthesis of a novel zinc(II) coordination compound [ZnL 2 ] ( 1 ), which was readily obtained from the reaction of Zn(OAc) & sdot; 2H 2 O and N ' -(pyridin-2-ylmethylene)nicotinohydrazide ( HL ) in methanol. Recrystallization of 1 from dimethylformamide under ambient conditions allowed to produce yellow blocklike crystals of 1 & sdot; H 2 O. Complex 1 & sdot; H 2 O was characterized by FT-IR and 1 H NMR spectroscopy, while its optical properties were studied by UV - vis and spectrofluorimetry in methanol. The crystal structure of the title complex was revealed by single crystal X-ray diffraction and further explored in detail by the Hirshfeld surface analysis. Theoretical investigations based on the DFT calculations have also been applied to show the electronic properties of complex 1 . The antitumor activities of the parent ligand HL and complex 1 were studied using Dalton ' s lymphoma malignant cancer model. Both compounds were found to induce concentration -dependent cytotoxicity and apoptotic cell death, leading to a decrease in cell viability, body weight, and tumor volume in mice with the superior activity of complex 1 over HL . Mice treated with complex 1 demonstrated an increase in life span with a survival period of 23 days. Finally, using a molecular docking approach, we have probed complex 1 to inhibit the recombinant mouse tumor -necrosis factor alpha (mTNF).