Yazar "Mahmoudi, Ghodrat" seçeneğine göre listele

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    A novel tetrazole-1,8-naphthyridine-amide hybrid: First structurally characterized tetrazolo[1,5-a]-derivative of naphthyridines with a luminescence activity, potency against COVID-19, and anticancer activity
    (Elsevier, 2025) Adhikari, Suman; Nath, Sourav; Sen, Tanushree; Raza, Rameez; Sahin, Onur; Eftekhari-Sis, Bagher; Mahmoudi, Ghodrat
    This contribution is devoted to a novel tetrazole-1,8-naphthyridine-amide hybrid N-(tetrazolo[1,5-a][1,8] naphthyridin-8-yl)butyramide (1), which was produced from N-(7-chloro-1,8-naphthyridin-2-yl)butyramide by reacting with NaN3. In the crystalline state, molecules of 1 exhibited C-H center dot center dot center dot O intramolecular bonds and produced a 1D chain through N-H center dot center dot center dot N and C-H center dot center dot center dot N contacts. Chains produce a supramolecular 2D layer due to pi center dot center dot center dot pi interactions. In the UV-vis spectrum, 1 exhibits bands up to similar to 360 nm and is emissive with a broad band from about 335 to 450 nm, with the maximum at 365 nm. Fine features of 1 were revealed using the density functional theory (DFT) calculations in water. The computed geometrical parameters are in accordance with the experimental values. The frontier electronic orbitals were found on the molecule except for the propyl fragment, and 1 was determined as a strong electrophile. The computed absorption, distribution, metabolism, elimination and toxicity (ADMET) features predicted positive gastrointestinal absorption (GA) activity and negative human blood-brain barrier (BBB) property of 1. Compound 1 in silico tested to inhibit some of the severe acute respiratory syndrome coronavirus 2 (SARS-CoV-2) proteins. Papain-like protease (PLpro) and Nonstructural protein 3 (Nsp3_range 207-379-MES) were established to interact with 1 more efficiently. The PLpro complex with 1 exhibits a ligand efficiency scores for a Hit. The present study also delved into elucidating the cytotoxic potential of compound 1 in Dalton's Lymphoma (DL) malignant cancer cell lines, aiming to explore its anticancer efficacy. Furthermore, this investigation extends its purview to scrutinize the cytotoxicity profile of the aforementioned compound on normal peripheral blood mononuclear cells (PBMCs), thus enabling a comprehensive comparative analysis of cellular responses under both neoplastic and non-neoplastic cell lines.
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    Antitumor effects of novel nickel-hydrazone complexes in lung cancer cells
    (Royal Soc Chemistry, 2020) Ay, Burak; Sahin, Onur; Demir, Burcu Saygideger; Saygideger, Yasemin; Lopez-de-Luzuriaga, Jose M.; Mahmoudi, Ghodrat; Safin, Damir A.
    In this work we have synthesized and characterized two new mononuclear nickel(ii) complexes [NiLI]center dot CH3CN (1 center dot CH3CN) and [Ni(H2LII)(NCS)(2)]center dot 0.5H(2)O (2 center dot 0.5H(2)O), fabricated from a mixture of Ni(NO3)(2) and KNCS with N ',N '''-(1,2-diphenylethane-1,2-diylidene)di(picolinohydrazide) (H2LI) and 1,2-diphenyl-1,2-bis(((pyridin-2-yl)methylene)hydrazono)ethane (Lig), of which the latter one was transformed in situ into methyl-N-(3,4-diphenyl-5-(pyridin-2-yl)-4,5-dihydro-1H-pyrazol-4-yl)picolinohydrazonate (H2LII) upon coordination to the metal center under synthetic conditions in methanol. The nickel(ii) atom in the structure of complex 1 is tetracoordinated and in a N3O geometry, formed by one doubly deprotonated ligand L-I, linked through the pyridyl nitrogen atom, one of the amide nitrogen atoms, one of the imine nitrogen atoms and one of the carbonyl oxygen atoms, yielding an almost perfect square-planar coordination environment. The crystal packing of 1 center dot CH3CN is dictated by a set of weak non-covalent interactions, namely C-HMIDLINE HORIZONTAL ELLIPSISO, C-HMIDLINE HORIZONTAL ELLIPSIS pi and pi MIDLINE HORIZONTAL ELLIPSIS pi stacking interactions. The asymmetric unit of complex 2 center dot 0.5H(2)O contains two crystallographically independent complex molecules [Ni(H2LII)(NCS)(2)], namely 2-I and 2-II, which are geometrically very similar. The metal atoms are six-coordinated and in a N-6 geometry, formed by one neutral ligand H2LII, linked through two pyridyl nitrogen atoms, one amine nitrogen atom from the pyrazole ring, one imidate nitrogen and two NCS- nitrogen atoms, yielding a distorted octahedral coordination environment. The crystal packing of 2 center dot CH3CN is mainly dictated by intermolecular N-HMIDLINE HORIZONTAL ELLIPSISN, N-HMIDLINE HORIZONTAL ELLIPSISS and O-HMIDLINE HORIZONTAL ELLIPSISS hydrogen bonds, yielding a 3D framework, which is further stabilized by intermolecular pi MIDLINE HORIZONTAL ELLIPSIS pi stacking interactions. From the topological point of view, the hydrogen bonded 3D framework of 2 center dot 0.5H(2)O reveals a four-connected uninodal crb/BCT; 4/4/t5; sqc184 topology. In in vitro experiments, both complexes showed dose dependent cytotoxicity and killed A549 lung cancer cells via an apoptotic pathway. Both complexes also reduced the expression of Snail2, leading to an increase in E-cadherin expression and inhibiting the motility of the cells. The complexes were determined as potential antitumor agents.
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    Chelate ring stacking interactions in the supramolecular assemblies of Zn(II) and Cd(II) coordination compounds: a combined experimental and theoretical study
    (Royal Soc Chemistry, 2017) Afkhami, Farhad Akbari; Khandar, Ali Akbar; Mahmoudi, Ghodrat; Maniukiewicz, Waldemar; Gurbanov, Atash V.; Zubkov, Fedor I.; Sahin, Onur
    The self-assembly of Zn(II) and Cd(II) ions with two isomeric tetradentate ligands, 2-pyridyl-isonicotinoylhydrazone (HL1) and 2-benzoylpyridyl-picolinoylhydrazone (HL2), was studied by elemental analysis, FT-IR spectroscopy and single-crystal X-ray diffraction. The reaction of zinc(II) and cadmium(II) salts with HL1 and HL2 in methanol under solvothermal conditions produced six monomer and one tetranuclear zinc(II) complexes, namely, Zn(HL1) Br-2 (1), Zn(HL1)Cl-2 (2), [Cd(HL1)(2)](NO3)(2)center dot H2O (3), Cd(HL2)Br-2(4),Zn(HL2)Cl-2 (5), Zn(HL2)Br-2 (6) and [Zn-4(L-2)(4)I-2][ZnI4]center dot 2H(2)O (7). The structure of 7 includes a cationic tetranuclear cluster of four zinc ions, four ligands, and two anions, counterbalanced by ZnI42- ions. However, the reaction of zinc(II) and cadmium(II) salts with HL1 under the same conditions produced monomer compounds. Herein, the ligand effects on the complex structures were studied. Hirshfeld surface analysis and fingerprint plots facilitate the comparison of intermolecular interactions in compounds 1-7, which are crucial in building supramolecular architectures.
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    Novel lanthanide(III) complex [LaL2(NO3) (H2O)2]•5H2O with 2-pyridine carboxaldehyde isonicotinoyl hydrazine exhibiting a 3D supramolecular topology 3,6T49
    (Elsevier, 2020) Ay, Burak; Yildiz, Emel; Sahin, Onur; Mahmoudi, Ghodrat; Kubicki, Maciej; Perumal, Venkatesan; Percino, Judith
    A new coordination compound, namely [LaL2(NO3)(H2O)(2)]center dot 5H(2)O (1), has successfully been synthesized from La(NO3)(3)center dot 6H(2)O, 2-pyridinecarboxaldehyde isonicotinoylhydrazone (HL) and NaOH, as a deprotonated agent, in the CH3OH medium under mild solvothermal conditions at 120 degrees C. Both HL and 1 were characterized by FTIR spectroscopy and elemental analysis. Complex 1 was also studied by the simultaneous TG-DSC, powder and single crystal X-ray diffraction analyses. According to the single crystal diffraction analysis, the lanthanum (III) ion adopts a deca-coordinated mode, and five lattice water molecules exist in the asymmetric unit. The crystal structure of 1 is mainly stabilized by strong O-H center dot center dot center dot N and O-H center dot center dot center dot O and weak pi/pi and C-H center dot center dot center dot p interactions. As a result of hydrogen bonding, a 3D supramolecular structure is formed with a binodal (3,6)-connected network with a 3,6T49 topology having point symbol of {4 center dot 6(2)}{4(7)center dot 6(5)center dot 8(3)}. As evidenced from the Hirshfeld surface analysis of [LaL2(NO3)(H2O)(2)], intermolecular H center dot center dot center dot H (40.1%), H center dot center dot center dot C (15.4%), H center dot center dot center dot N (12.2%) and H center dot center dot center dot O (20.3%) contacts occupy an overwhelming majority of a molecular surface of the complex molecule. Highly favoured intermolecular C center dot center dot center dot C (6.5%) and C center dot center dot center dot N (4.0%) contacts also play a vital role in the supramolecular structure of complex. Upon heating, complex 1 decomposes in few steps, consistently losing lattice water molecules, coordinated water molecules followed by the decomposition of organic ligands, yielding La(NO3)(3) followed by the formation of a final residue La2O3. (C) 2020 Elsevier B.V. All rights reserved.