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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
Fri Nov 18 2005
Journal Name
Acta Crystallographica Section E
Bis(μ3-4-bromo­phenyl­imido)tris­(tricarbonyl­ruthenium)(2 Ru—Ru)
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The title compound, [Ru3(μ3-NC6H4Br)2(CO)9], is a V-shaped triruthenium cluster, each side of the V being face-capped by a 4-bromo­phenyl­imide ligand. Each Ru atom is also ligated by three terminal carbonyl ligands. There are two molecules in the asymmetric unit with minor conformational differences.

Publication Date
Fri Jun 01 2018
Journal Name
International Journal Of Health Sciences
Molecular assessment of some cardiovascular genetic risk factors among Iraqi patients with ischemic heart diseases
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Abstract Objective: The underlying molecular basis of ischemic heart diseases (IHDs) has not yet been studied among Iraqi people. This study determined the frequency and types of some cardiovascular genetic risk factors among Iraqi patients with IHDs. Methods: This is a cross-sectional study recruiting 56 patients with acute IHD during a 2-month period excluding patients >50 years and patients with documented hyperlipidemia. Their ages ranged between 18 and 50 years; males were 54 and females were only 2. Peripheral blood samples were aspirated from all patients for troponin I and DNA testing. Molecular analysis to detect 12 common cardiovascular genetic risk factors using CVD StripAssay® (ViennaLab Diagnostics GmbH, Austria) was performed

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Publication Date
Wed Aug 28 2019
Journal Name
Revista Aus
Synthesis and Identification of New Derivative of L-ascorbic Acid with Glycine and Some Metal Complexes
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The reaction of starting materials (L-asCl2):bis[O,O-2,3;O,O-5,6-(chloro(carboxylic) methylidene)]- -L-ascorbic acid] with glycine gives new product bis[O,O-2,3,O,O-5,6-(N,O-di carboxylic methylidene N-glycine)-L-ascorbic acid] (L-as-gly) which is isolated and characterized by, Mass spectrum UV-visible and Fourier transform infrared spectrophotometer (FT-IR) . The reaction of the (L-as-gly) with M+2; Co(II) Ni(II) Cu(II) and Zn(II) has been characterized by FT- IR , Uv-Visible , electrical conductivity, magnetic susceptibility methods and atomic absorption and molar ratio . The analysis showed that the ligand coordinate with metal ions through mono dentate carboxylic resulting in six-coordinated with Co(II) Ni(II) Cu(II) ions while with

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Publication Date
Fri Jan 01 2010
Journal Name
Al- Mustansiriya J. Sci
Synthesis and Characterization of Mixed Ligand Complexes of Some Transition Metals with Alanine and 8-Hydroxyqinoline
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The mixed ligand complexes of Mn(II), Co(II), Ni(II), Cu(II), Zn(II), Cd(II) and Hg(II) with alanine and 8-hydroxyqinoline (Oxine) were synthesized and characterized by FT-IR ,spectra electronic, flam-AAS] along with conductivity measurements , solubility , melting point, magnetic susceptipibility.The synthesized complexes were tested in vitro for antimicrobial activity. The results obtained indicated that some of these complexes are more active than with others.

Publication Date
Wed Jun 01 2022
Journal Name
Canadian Journal Of Chemistry
Hydrogenation of pyridine and hydrogenolysis of piperidine over <i>γ-</i>Mo<sub>2</sub>N catalyst: a DFT study
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Increasing demands on producing environmentally friendly products are becoming a driving force for designing highly active catalysts. Thus, surfaces that efficiently catalyse the nitrogen reduction reactions are greatly sought in moderating air-pollutant emissions. This contribution aims to computationally investigate the hydrodenitrogenation (HDN) networks of pyridine over the γ-Mo2N(111) surface using a density functional theory (DFT) approach. Various adsorption configurations have been considered for the molecularly adsorbed pyridine. Findings indicate that pyridine can be adsorbed via side-on and end-on modes in six geometries in which one adsorption site is revealed to have the lowest adsorption energy (

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Publication Date
Sun Sep 01 2013
Journal Name
Baghdad Science Journal
Synthesis ,spectroscopic study of Antipyryl azo 2-Naphthol and use it as new reagent for determination of Co(II) and Cu(II)
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A simple ,accurate and sensitive spectrophotometric method has been developed the determination of Cobalt(II) and Cupper (II) .The method is based on the chelation of Co(II) and Cu(II) ions with 4-(4´-pyrazolon azo) -2-Naphthol(APAN) in aqueous medium . The complexes have a maximum absorption at (513) and (506) nm and ? max 0.531×10 4 and 0.12×10 5 L.mol -1.cm -1 for Co(II) and Cu(II) respectively .The reagent and two complexes have been prepared in ethanolic solution.The stoichiometry of both complexes were found to be 1:2 (metal :legend) .The effects of various cations and anions on Co(II) and Cu(II) determination have been investigated .The stability constants and standard deviations for Co(II) and Cu(II) 0.291 x107 ,0.909X108 L.mol

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Publication Date
Thu Apr 27 2023
Journal Name
Al-rafidain Journal Of Medical Sciences ( Issn: 2789-3219 )
Anticancer Activities of Some Heterocyclic Compounds Containing an Oxygen Atom: A Review
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The purpose of this study is to underline the progression and development of research regarding oxygen-containing heterocycles as well as the contribution that some oxygen-containing heterocycles have made as anticancer medicines. A series of publications about the antitumor effects of derivatives of heterocyclic compounds containing an oxygen atom, such as furan, benzofuran, oxazole, benzoxazole, and oxadiazole, were evaluated, and their anticancer activities showed encouraging results when compared to those of established standard treatments.

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Publication Date
Fri Mar 30 2001
Journal Name
Iraqi Journal Of Chemical And Petroleum Engineering
Removal of Phenol from Water and Wastewater by Chemical Precipitation with Lime
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Publication Date
Wed Aug 09 2017
Journal Name
Ibn Al-haitham Journal For Pure And Applied Sciences
Synthesis and Antimicrobial Evaluation of Some Bis-1, 3, 4-Butane-1-3, 4-Oxadiazole Derivatives
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A series of new Bis-1,4-Butane -1,3,4 – Oxadizole derivatives [III a-j] were synthesized from adipic acid dihydrazide and different aromatic acids in the presence of phosphours oxychloide. There compounds were characterized by their IR, microanalysis, and mass spectral data.    In vitro antimicrobial were synthesized. In vitro antimicrobial activity of these compounds against (Gram negative) and (Gram positive) were reported, some of these compounds prepared derivatives exhibited antimicrobial activity

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Publication Date
Sun Dec 01 2019
Journal Name
Journal Of Medicinal And Chemical Sciences
Synthesis and Identification of New 2-Substituted-1,3,4-Oxadiazole Compounds from Creatinine and Study Their Antioxidant Activities
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