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DFT, anticancer, antioxidant and molecular docking investigations of some ternary Ni(II) complexes with 2‑[(E)‑[4‑(dimethylamino) phenyl]methyleneamino]phenol
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The biological activities of some ternary nickel complexes with a Schiff base obtained from 4-dimethylaminobenzaldehyde and 2-aminophenol have been reported. The Schiff base ( HL1) acts as a primary ligand whereas, anthranilic acid ( HL2), 2-nitroaniline ( HL3), alanine ( HL4) and histidine ( HL5) act as secondary ligand or co-ligand. The anticancer activity of these compounds was studied against human colon carcinoma (HCT-116), human hepatocellular liver carcinoma (HEPG-2) and human breast carcinoma (MCF-7) cell lines. As per the results, the compounds were active against the cell lines. The antioxidant activity of the same compounds was evaluated using DPPH (1,1-diphenyl-2-picryl-hydrazyl) radical scavenging and compared with ascorbic acid. The DFT computations for these compounds were made to understand the bonding mode by a GAUSSIAN 09 program. Moreover, a docking analysis using Autodock 4.2 software package was carried out against the tyrosine kinase receptor (PDB ID: 1M17). In addition, QSAR investigation was also performed to understand the biological potency of the ligand.

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Publication Date
Tue Nov 14 2006
Journal Name
Ibn Al-haitham Journal For Pure And Applied Science
[PDF] من iasj.net Synthesis and Characterization of Some New Transition Metal Complexes of Amino
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الوصف New complexes of Cu (ll), Ni (II)„Co (II), and Zn (ll) with 2-amino-5-p-Flouro Phenyl 1, 3, 4-Thiadiazole have been synthesized. The products were isolated, studied and characterized by physical measurements, ie,(FT-IR)„UV-Vis and the melting points were determined. The new Schiff base (L) has been used to prepare some complexes. The prepared complexes were identified and their structural geometry were suggested

Publication Date
Sat Nov 30 2019
Journal Name
Journal Of Engineering And Applied Sciences
Theoretical Estimation of Charge Transfer Rate at Some Nitrosyl Complexes
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The charge transfer at C23H17F8N8O2PRu, C44H30BF4N5O4Ru, C56H52CL5N5OOsP2 and C76H88F80N24O11P10Ru4 nitrosyl complexes are investigation and studies theoretically using the quantum consideration. Charge transfer behavior largely rely to the electric properties of nitrosyl complexes system whose depending on the main important parameters for the transmission rate constant such that: orientation transition energy, overlapping coupling coefficient, driving force energy, height barrier and Temperature T (K). Data results have been evaluated using a MATLAB program. Results show that rate of charge transfer increases due to increases the orientation transition energy.

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Publication Date
Mon May 01 2023
Journal Name
Environmental Nanotechnology, Monitoring & Management
Photodegradation of tetracycline antibiotic by ternary recyclable Z-scheme g-C3N4/Fe3O4/Bi2WO6/Bi2S3 photocatalyst with improved charge separation efficiency: Characterization and mechanism studies
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Publication Date
Tue Apr 29 2025
Journal Name
Journal Of Baghdad College Of Dentistry
Oro-facial manifestations, oxidative stress marker and antioxidant in serum and saliva of patients with Beta thalassemia major
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Background: Beta thalassemia is a typically autosomal recessive form of severe anemia which is caused by an imbalance of two types of protein (alpha and beta) subunits of hemoglobin. Oxidative stress imbalance is the equilibrium between pro-oxidant\antioxidant statuses in cellular system, which results in damaging the cells. Antioxidant is a chemical that delays the start or slows the rate of lipid oxidation reaction and it play a very important role in the body defense system against reactive oxygen species. The aims of this study were to recorded the oro-facial manifestations in beta thalassemic patients and assess the oxidative stress marker malondialdehyde in serum and salivs and their role in the pathogenesis of beta thalassemia and ev

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Publication Date
Sun Sep 01 2013
Journal Name
Baghdad Science Journal
Solvent Extraction And Spectrophotomteric Determination Of Cu(Ii) With Dicyclohexyl - 18- Crown-6
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Liquid-Liquid Extraction of Cu(II) ion in aqueous solution by dicyclohexyl-18-crown-6 as extractant in dichloroethane was studied .The extraction efficiency was investigated by a spectrophometric method. The reagent form a coloured complex which has been a quantitatively extracted at pH 6.3. The method obeys Beer`s law over range from (2.5-22.5) ppm with the correlation coefficient of 0.9989. The molar absorptivity the stoichiometry of extracted complex is found to be 1:2. the proposed method is very sensitive and selective.

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Publication Date
Sun Sep 01 2019
Journal Name
Journal Of Global Pharma Technology
Calculation of Stabilization Energy of Tetrahedrane with its Nitrogen Substituted Derivatives by DFT Method and Driving an Empirical Relation Connect it with Charge Functions of the Molecule
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In this work the strain energy of tetrahedrane and its nitrogen substituted molecules were calculated by isodesmic reaction method according to DFT quantum chemical fashion, the used basis set was 6-31G/B3-LYP, in addition all structures were optimized by RM1 semi-empirical method. From the obtained data we estimate an empirical equation connect between strain energy of the molecule with charge functions represented by dipole moment of the molecule plus accumulated charge density involved within the tetrahedron frame plus the number of nitrogen atoms. The results indicate the charge spreading factors by polarization and processes are the most important factors in decreasing the strain energy.

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Publication Date
Wed Apr 01 2015
Journal Name
Journal Of Environmental Engineering
Using Granular Dead Anaerobic Sludge as Permeable Reactive Barrier for Remediation of Groundwater Contaminated with Phenol
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Publication Date
Wed Jan 01 2020
Journal Name
Desalination And Water Treatment
Stabilization of phenol trapped by agricultural waste: a study of the influence of ambient temperature on the adsorbed phenol
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Stabilization of phenol trapped by agricultural waste: a study of the influence of ambient temperature on the adsorbed phenol

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Publication Date
Wed Dec 30 2009
Journal Name
Iraqi Journal Of Physics
CuInS2 Ternary Compound as Absorption Layer for Solar Cell Fabrication
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Copper indium disulphide, CuInS2, is a promising absorber material for thin film photovoltaic which has recently attracted considerable attention due to its suitability to reach high efficiency solar cells by using low cost techniques. In this work CuInS2 thin films have been deposited by chemical spray pyrolysis onto glass substrates at ambient atmosphere, using different [Cu]/[In] ratio in the aqueous solutions at substrate temperature 3000C
and different annealing temperatures . Structural and optical properties of CIS films were analyzed by X-ray diffraction, and optical spectroscopy. Sprayed CIS films are polycrystalline with a chalcopyrite structure with a preferential orientation along the 112 direction and no remains of oxides

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Publication Date
Sun Mar 01 2015
Journal Name
Baghdad Science Journal
Synthesis of Mixed Ligand Complexes of M(II) Dithiocarbamato Derivative and 2,2'-bipyridyl and Study their Cytotoxic Effect Against HepG2 Cell Line in vitro
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Mixed ligand of Co and Ni (II) complexes were prepared from [5-(p-nitrophenyl)-4/-phenyl-1,2,4-triazole-3-dithiocarbamato hydrazide](TRZ.DTC) as primary ligand and 2,2'-bipyridyl (bipy) as a co-ligand with metal salts. These complexes were analytically and spectroscopically characterized in solid state by elemental analyses, flame atomic absorption, magnetic susceptibility and molar conductance measurements, as well as by UV–Vis and FTIR spectroscopy. Infrared, ultra violet spectra reveal a bidentate coordination of the two ligands with metal ions 1:1:1 mole ratio. Room temperature magnetic moments and solid reflectance spectra data indicate paramagnetic complexes with five-coordinate square pyramidal geometry for nickel (II) comple

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