An imidazole and biphenyl-appended cyclotriphosphazene (2, L) and its 1D copper(II) coordination polymer (3) which formulated as L2(CuCl2)n were synthesized. The structure of 2 was determined by ...elemental analysis and different spectroscopic tecqniques. The crystal structures of 2 and 3 were defined by single-crystal X-ray crystallography. The copper atom in complex 3 was in a slightly distorted octahedral geometry which coordinated by four monodentate imidazole nitrogen and two chlorine atoms. The magnetic properties of 3 was discussed via ESR spectroscopy. The thermal properties of 2 and 3 were investigated by thermogravimetric analysis (TGA). The photophysical and electrochemical properties of 2 and 3 were evaluated by UV–Vis-fluorescence spectroscopies and cyclic (CV)-square wave (SWV) voltammetric techniques. In addition, HOMO-LUMO energy levels were calculated according to UV–Vis absorption and CV measurements.
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•New cyclotriphosphazene including imidazole rings as ligand was synthesized.•One-dimensional copper (II) coordination polymer was prepared.•Crystal structures of these compounds were characterized by single-crystal X-ray crystallography.•The photophysical and electrochemical properties of these compounds were evaluated.
•Copper (II) complex, Cu(dmp)(malon)(H2O)(NO3)2 with malonamide and 2,9-dimethyl-1,10-phenanthroline was synthesised.•Copper (II) complex was crystallized in the monoclinic space group P21/n with the ...copper (II) ion exhibiting distorted square pyramidal coordination geometry.•The DNA-binding affinity of the metal complex was investigated.•Anticancer activity of the complex was determined in the hepatocellular carcinoma cell line.
A new copper (II) complex, Cu(dmp)(malon)(H2O)(NO3)2 where malon = malonamide and dmp = 2,9-dimethyl-1,10-phenanthroline, has been synthesized and characterized by elemental analysis, FT-IR, UV–Visible and single crystal XRD techniques. The complex was crystallized in a monoclinic system with space group P21/n. Single-crystal XRD studies have established that the copper (II) complex cation has a distorted square-pyramidal geometry, with Jahn-teller distortion occurring in the CuN2O3 core. The DFT/UB3LYP/LANL2DZ level of theory was used to optimize the structure of the present complex. The essential interactions within the crystal structure that lead to molecular packing were identified using Hirshfeld surface analysis. UV–Visible absorption titration, fluorescence, cyclic voltammetry, and viscometric titration studies were used to study the interactions of the present complex with calf thymus DNA (CT-DNA) and propose a partial intercalation binding mechanism. The complex demonstrated strong cytotoxic effects against the human hepatocellular carcinoma cell line (HepG2), and it was discovered to have effective antibacterial and antifungal properties. The efficient binding of the copper (II) complex was observed from molecular docking analysis.
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•Synthesis and characterization of a dinuclear copper(II) complex using flexible EGTA ligand.•Supramolecular assemblies of the complex due to the presence of lattice and coordinated water are ...analyzed.•Investigation on hydrogen bonded network.•Hirshfeld analyses are used to compute the non-covalent interactions present in the structure.•DFT calculations are done to estimate the energy of hydrogen bonded assemblies.
A dinuclear copper(II) complex Cu2(EGTA)(H2O)2·(H2O) has been hydrothermally isolated. The structure of the complex is determined by single crystal X-ray diffraction and characterized by various spectroscopic techniques. Both copper centres adopt (4+1) distorted square pyramidal geometries. Due to the presence of water molecules in the structure, hydrogen bonds are mainly observed in the crystal packing. The energy associated with the hydrogen bonds is determined using DFT calculations. These interactions are also studied using hirshfeld surface analysis and energy frameworks.
•A new supramolecular Cu(II) complex of N4-type Schiff base ligand have been synthesized and characterized.•Copper(II) complex has a distorted square pyramid geometry with a polymeric structure ...bridged by tetrachlorooxide ions.•Copper(II) complex binds to DNA by intercalation and cleaves DNA by oxidative pathway.•Cu(II) complex showed strong inhibition against Topo I and Topo IIα at 5 µM.•The complex was exhibited remarkably good cytotoxic potential on HT29 and SH-SY5Y cancer cell lines.
Cu(II) complex containing p-Cl-isonitrosoacetophenone based on N4-type Schiff base ligand was synthesized and characterized by elemental analysis, FTIR, 1H NMR, 13C NMR and UV-Visible. The crystal structure of the synthesized complex was determined by single crystal X-ray analysis. In the crystal structure, the intermolecular hydrogen bonds link the one dimensional polymers into a network structure, in which they may be effective in the stabilization of the structure. The binding profile of the complex with CT-DNA was carried out by absorption spectra and fluorescence measurements. The experimental results were revealed that binding of the complex with CT-DNA via intercalation. The concentration and time dependent DNA cleavage studies including cleavage mechanism of the complex was performed by employing gel electrophoresis assay, where the complex has been found to cleave supercoiled DNA with high efficiency. Topoisomerase I and IIα inhibition assays with Cu(II) complex were performed. Complex showed strong inhibition against both enzymes at 5 µM. The cytotoxic activity of the complex was performed on human cell lines, breast cancer MDA-MB-231, lung carcinoma A549, colorectal adenocarcinoma HT29, neuroblastoma SH-SY5Y and normal cell line HEK-293 by MTT assay. The complex was exhibited remarkably good cytotoxic potential on cancer cell lines HT29 and SH-SY5Y.
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The title compounds Cu(bpy)(H2O)2(SO4)n (1) and Cu(bpy)Cl2 (2) were successfully synthesized, and their crystal structures were redetermined as some corrections were needed. The ...Cu(II) centers in 1 are coordinated in elongated octahedral geometry by the two nitrogen atoms of a bpy ligand and four oxygen atoms belonging to aqua molecules and sulfato ligands, forming a polymeric chain by bridging the sulfato ligands. The Cu(II) center in 2 is coordinated by the two chloride ions and the two nitrogen atoms of the bipyridine ligand, forming a distorted square planar geometry. The Cu(bpy)(H2O)2(SO4)n complex crystallizes in the monoclinic crystal system with space group C2/c. The unit cell parameters were determined to be a = 15.154(3) Å, b = 12.477(3) Å, c = 7.0158(14) Å, α = 90°, β = 105.873(12)°, γ = 90°, V = 1276.0(5) Å3, Z = 4. The Cu–N, Cu–O(aqua) and Cu–O(sulfate) bond lengths are 2.000(3) Å, 1.978(2) Å and 2.464(2) Å, respectively. The Cu(bpy)Cl2 complex crystallizes in the monoclinic crystal system with space group I2/a. The unit cell parameters were determined to be a = 7.306(2) Å, b = 9.016(2) Å, c = 15.879(6) Å, α = 90°, β = 92.141(15)°, γ = 90°, V = 1045.2(5) Å3, Z = 4. The Cu–N and Cu–Cl bond lengths are 2.031(5) Å and 2.2662(17) Å, respectively.
•Synthesis of new hydrazone ligand with its nano copper (II) complex.•The optical properties and DFT calculation were performed for prepared compounds.•New electrospun fibers were fabricated from the ...prepared compounds.•Photoluminescence studies were performed for both forms, powder and fiber forms.
2-cyano-N'-((2-hydroxynaphthalen-1-yl)methylene)acetohydrazide, (1) and its copper (II) chelate (2) were synthesized and characterized by elemental analyses, TGA, FT-IR and spectroscopic techniques. By using an X-ray diffraction approach, the structural characteristics of the produced powder chelating agent (1) and its copper (II) chelate (2) were identified. The transmission electron microscope technique was utilized to analyze the morphology of the isolated compounds (1 and 2). In DMF solutions at various molar concentrations, the electronic absorption spectra of the chelating agent (1) as well as its copper (II) chelate (2) was examined in the UV– Vis. area. In the area of maximal absorbance, the molar extinction coefficient of the ligand (1) and its copper (II) complex (2) were calculated. For the ligand (1) as well as its copper (II) complex (2) at various molarities, the optical transition type and optical energy band gap values were explored using the absorption coefficient. New electrospun fibers (3) and (4) which fabricated from the prepared ligand (1) and its copper (II) complex (2), respectively. Photoluminescence studies performed for the samples (1, 2, 3 and 4). In addition, computational analyses of the free ligand (1) and its copper complex (II) (2) were carried out using DFT calculations.
Schematic Representation of the prepared ligand (1) and its copper (II) complex (2) and their applications. Display omitted
An experimental and quantum chemical study on the structures of Cu(II) dithiocarbamate complexes, from N-butyl-N-phenyldithiocarbamate (Cu(L1)2) and N-ethyl-N-ethanoldithiocarbamate (Cu(L2)2) has ...been performed to elucidate the geometric features in different media, starting with the crystal structure, then in polar and non-polar solvents that simulate the environment within a biological system. Crystallographic and spectroscopic techniques have been utilized for the experimental investigations to characterize the structure in the crystal form while the density functional method has been employed, along with the GGA-PBE+U scheme to carry out the theoretical investigation. DFT calculations showed that the two copper complexes were semiconductors with indirect bandgap. The calculated band gap energies were 0.821 eV and 0.879 eV for Cu(L1)2 and Cu(L2)2 respectively. The partial density of states showed that Cu(L2)2 was more stable than Cu(L1)2 due to the s-states of the oxygen. The dielectric function showed the presence of seven electronic transitions in Cu(L1)2 and six in Cu(L2)2 where the first three are between the upper valence band and the conduction band. The calculated absorption spectrum predicted an absorption from the infrared to UV region with a maximum of 105 cm−1. The maximum values of the reflectivity obtained are equal to 18%, for Cu(L1)2 along the 100 direction and 14% for Cu(L2)2 complex along the 010 direction.
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•Copper complexes of thiosemicarbazone derivatives were synthesized.•Single crystal X-ray analysis of Cu(II) complexes.•DNA binding, cleavage, molecular docking studies.•In vitro cytotoxicity against ...MDA-MB-231 cell lines.
Three novel mixed ligand complexes of copper, derived from the parent cyclohexylthiosemicarbazones were synthesized along with the secondary ligands such as 2-picoline and 5,5’-dimethylbipyridine. They are characterised by elemental analysis, spectroscopic techniques (IR, UV-vis) and X-ray crystallography. The single crystal X-ray structure showed that the complex 1 is having distorted square pyramidal geometry and complex 2 is having distorted square planar geometry. The complex 3 is a 1D polymer. The interaction of complexes with CT-DNA was studied by absorption spectral titration and fluorescent measurements. The observed data shows that the complexes bind with CT-DNA via an intercalative mode of binding. Efficient PTZ57R (bp: 2886) cleavage ability of the synthesized compounds were explored by gel electrophoresis. Molecular docking studies of the Cu(II) complexes with corresponding DNA protein were carried out. An in vitro cytotoxicity study of the complex was carried out against MDA-MB-231 breast cancer cell line.
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•Paddle wheel copper(II) carboxylate synthesis.•X-ray single crystal description.•In vitro antioxidant, DNA interaction studies of the copper(II) carboxylate complexes.•DNA and SARS-CoV-2 interaction ...studies by molecular docking.
Copper(II) carboxylate complexes Cu2(OOCR)4L2 (1) and Cu2(OOCR`)4OCO(R`)CuL2n (2), where L = 2-methyl pyridine, R = 2-chlorophenyl acetate and R` = 2-fluorophenyl acetate were synthesized and characterized by FT-IR spectroscopy and single crystal X-ray analysis. Complex 1 exhibits the typical paddlewheel array of a dinuclear copper(II) complex with carboxylate ligands. In complex 2, this scaffold is further extended into a polymeric arrangement based on alternate paddlewheel and square planar moieties with distinct coordination spheres. The complexes showed better 2,2-diphenyl-1-picrylhydrazyl (DPPH) and hydroxyl radical scavenging activities and have been found to be more potent antileishmanial agents than their corresponding free ligand acid species. UV-Vis absorption titrations revealed good DNA binding abilities {Kb = 9.8 × 104 M–1 (1) and 9.9 × 104 M–1 (2)} implying partial intercalation of the complexes into DNA base pairs along with groove binding. The complexes displayed in vitro cytotoxic activity against malignant glioma U-87 (MG U87) cell lines. Computational docking studies further support complex-DNA binding by intercalation. Molecular docking investigations revealed probable interactions of the complexes with spike protein, the nucleocapsid protein of SARS-CoV-2 and with the angiotensin converting enzyme of human cells.
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•Reaction of 1,3-bis(4-chloro)benzenetriazene (HL) and CuCl2·2H2O affords a complex, Cu2L4(NCCH3) 1.•Structure of 1 is determined by single crystal X-ray diffraction analysis.•Complex 1 is capable of ...generating hydrogen from acetic acid or water.•TOF reaches a maximum of 43 (DMF) and 198 (buffer, pH 6) moles/mole/h, respectively.
The reaction of 1,3-bis(4-chloro)benzenetriazene (HL) and CuCl2·2H2O affords a dinuclear triazenido–copper(II) complex Cu2L4(NCCH3) (1), a new molecular electrocatalyst, which has been determined by X-ray crystallography. Electrochemical studies show that complex 1 can catalyze hydrogen evolution from acetic acid or water. Turnover frequency (TOF) reaches a maximum of 43 (in DMF) and 174 (in phosphate buffer, pH 6) moles of hydrogen per mole of catalyst per hour, respectively. Sustained proton reduction catalysis occurs at glassy carbon (GC) electrode to give H2 over a 72h electrolysis period and no observable decomposition of the catalyst.
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