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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
Thu Nov 02 2023
Journal Name
Missouri Journal Of Mathematical Sciences
e*_lifting midule
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Publication Date
Sat Jan 01 2022
Journal Name
European Journal Of Pure And Applied Mathematics
E*_essential submodule
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Publication Date
Mon Nov 19 2018
Journal Name
Ibn Al-haitham Journal For Pure And Applied Sciences
Estimation of pentraxin-3(PTX3)in Rheumatoid arthritis males patients with (with and without) type II diabetes mellitus in Iraq
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Rheumatoid arthritis is a chronic inflammatory autoimmune disease its etiology is  unknown . The classical autoimmune diseases, have adaptive immune genetic associations with autoantibodies and major histocompatibility complex(MHC) class II such as rheumatoid arthritis (RA), diabetes mellitus type two (DM II). Serum of99 males suffering from RA without DMII as group (G1), 45 males suffering from RA with DM II as group (G2) and 40 healthy males as group (G3) were enrolled in this study to estimation of alkaline phosphates (ALP),C-reactive protein(CRP) and Pentraxin-3(PTX). Results showed a highly significant increase in PTX3 levels in G1 and G2 compared to G3 and a significant decrease in G1comparing to G2. Results also revealed a si

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Publication Date
Sat Dec 31 2016
Journal Name
Iraqi Journal Of Chemical And Petroleum Engineering
Indirect Electrochemical Oxidation of Phenol Using Rotating Cylinder Reactor
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Indirect electrochemical oxidation of phenol and its derivatives was investigated by using MnO2 rotating cylinder electrode. Taguchi experimental design method was employed to find the best conditions for the removal efficiency of phenol and its derivatives generated during the process. Two main parameters were investigated, current density (C.D.) and electrolysis time. The removal efficiency was considered as a response for the phenol and other organics removal. An orthogonal array L16, the signal to noise (S/N) ratio, and the analysis of variance were used to test the effect of designated process factors and their levels on the performance of phenol and other organics removal efficiency. The results showed that th

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Publication Date
Mon Dec 01 2008
Journal Name
Al-khwarizmi Engineering Journal
Extraction of Phenol From Industrial Water Using Different Solvents
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The analysis and efficiency of phenol extraction from the industrial water using different solvents, were investigated. To our knowledge, the experimental information available in the literature for liquid-liquid equilibria of ternary mixtures containing the pair phenol-water is limited. Therefore the purpose of the present investigation is to generate the data for the water-phenol with different solvents to aid the correlation of liquid-liquid equilibria, including phase diagrams, distribution coefficients of phenol, tie-lines data and selectivity of the solvents for the aqueous phenol system.

                The ternary equilibrium diagrams and tie-lines

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Publication Date
Sat Mar 30 2019
Journal Name
Iraqi Journal Of Chemical And Petroleum Engineering
Adsorption of Phenol from Aqueous Solution using Paper Waste
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The exploitation of obsolete recyclable resources including paper waste has the advantages of saving resources and environment protection. This study has been conducted to study utilizing paper waste to adsorb phenol which is one of the harmful organic compound byproducts deposited in the environment. The influence of different agitation methods, pH of the solution (3-11), initial phenol concentration (30-120ppm), adsorbent dose (0.5-2.5 g) and contact time (30-150 min) were studied. The highest phenol removal efficiency obtained was 86% with an adsorption capacity of 5.1 mg /g at optimization conditions (pH of 9, initial phenol concentration of 30 mg/L, an adsorbent dose of 2 g and contact time of 120min and at room temperature).

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Publication Date
Sun Mar 01 2015
Journal Name
Baghdad Science Journal
Study of the Toxic effect of new Cadmium ( II) complex [ CdL2]. 1/2H2O on GPT and ALP activity in some organs of female mice comparable with anitumor drug Cyclophosphamide (CP)
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Cadmium has been known to be harmful to human healthy , manily Via contaminated drinking water , food supplies , tobacco and industrial pollutant . The aim of this study was to determine the toxicity of new Cadmium (II) complex ( Bis[ 5- ( P- nitrophenyl ) – ? 4 – Phenyl- 1,2,4- triazole -3- dithiocarbamatohydrazide] cadmium (II) Hydra ( 0.5) and compare it with anticancer drug cyclophosphamide ( CP) in female albino mice . This complex causes to several alterations in Enzymatic activity of Glutamate Pyruvate Transaminase (GPT) and Alkaline Phosphatase (ALP ) in three organs after the treatment of mice with different doses of a new cadmium (II) complex ( 0.09 / 0.25ml , 0.18/ 0.5ml and 0.25mg /0.7 ml /30 gm of mous

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Publication Date
Sat Oct 28 2023
Journal Name
Baghdad Science Journal
Quantum Theory of Atom in Molecules Investigation Trinuclear Ruthenium: DFT Approach
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The topological indices of the "[(µ3-2, 5-dioxyocyclohexylidene)-bis ((2-hydrido)-nonacarbonyltriruthenium]” were studied within the quantum theory of atoms in the molecule (QTAIM), clusters are
analyzed using the density functional theory (DFT). The estimated topological variables accord with prior
descriptions of comparable transition metal complexes. The Quantum Theory of Atom, in molecules
investigation of the bridging core component, Ru3H2, revealed critical binding points (chemical bonding)
between Ru (1) and Ru (2) and Ru (3). Consequently, delocalization index for this non-bonding interaction
was calculated in the core of Ru3H2, the interaction is of the (5centre–5electron) class.

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Scopus Crossref
Publication Date
Wed Mar 10 2021
Journal Name
Baghdad Science Journal
Preparation of some azo compounds by diazotization and coupling of 2- amino -5 – thiol -1,3,4- thiadizaole
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2- amino -5- thiol-1,3,4- thiadiazole (S1) was prepared by cyclic locking of thiosemicarbazide in the presence of anhydrous sodium carbonate and CS2. diazotization of (S1) compound gave diazonium salt (S2) that reacts with different activated aromatic compounds to get the following azo compounds ,2 [(4- aminophenyl) diazenyl ] 1,3,4- thiazdiazole-5- thiol (S3) ,2-[4-amino- 1-naphthyl diazenyl] -1,3,4 – thiazdiazole-5-thiol (S4) , 3-amino-4-[(5- mercapto -1,3,4- thiadiazole -2-yl) diazenyl ] phenol(S5) ,1-[(5-mercapto-1,3,4-thiadiazole-2-yl) diazenyl] -2-naphthol (S6) , 5-{[4-(dimethylamino) phenyl] diazenyl}-1,3,4-thiadiazole-2- thiol(S7) ,5-{[4-(diethylamino) phenyl] diazenyl}-1,3,4- thiadiazole-2- thiol(S8) ,2- amino-5-[(5-mercapto-1,3

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Publication Date
Wed Feb 28 2018
Journal Name
International Journal Of Science And Research (ijsr)
Synthesis, Structure Determination and Biological Study of Some Complexes of New Ligand Derived from L-ascorbic Acid
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2,2'-(1-(3,4-bis(carboxydichloromethoxy)-5-oxo-2,5-dihydrofuran-2-yl)ethane-1,2-diyl)bis(oxy)bis(2,2-dichloroacetic acid) a derivative of L-ascorbic acid was prepared by reaction of L-ascorbic acid with trichloroacetic acid (1:4) ratio, in the presence of potassium hydroxide. A series of new metal complexes of this ligand were prepared by a reaction with the chlorides of Cd(II), Co(II), Ni(II), Cu(II) and Zn(II). The new ligand and its complexes were identified by C.H.N., IR, UV-visible spectra, Thermogravimetric analysis (TGA), as well as 1H, 13C-NMR and Mass spectra for ligand L. The complexes were also identified by molar conductance, atomic absorption, magnetic susceptibility and X-ray diffraction for Cu (II) complex. FT-IR spectra

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