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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
Sun Mar 06 2011
Journal Name
Baghdad Science Journal
Optical Investigations of CdSe1-x Tex Thin Films
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The alloys of CdSe1-xTex compound have been prepared from their elements successfully with high purity (99.9999%) which mixed stoichiometry ratio (x=0.0, 0.25, 0.5, 0.75 and 1.0) of (Cd, Se and Te) elements. Films of CdSe1-xTex alloys for different values of composition with thickness(0.5?m) have been prepared by thermal evaporation method at cleaned glass substrates which heated at (473K) under very low pressure (4×10-5mbar) at rate of deposition (3A?/s), after that thin films have been heat treated under low pressure (10-2mbar) at (523K) for two hours. The optical studies revealed that the absorption coefficient (?) is fairly high. It is found that the electronic transitions in the fundamental absorption edge tend to be allowed direct tr

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Publication Date
Tue Oct 22 2019
Journal Name
Scientia Pharmaceutica
Design, Synthesis, and Docking Study of Acyl Thiourea Derivatives as Possible Histone Deacetylase Inhibitors with a Novel Zinc Binding Group
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Histone deacetylase inhibitors with zinc binding groups often exhibit drawbacks like non-selectivity or toxic effects. Thus, there are continuous efforts to modify the currently available inhibitors or to discover new derivatives to overcome these problems. One approach is to synthesize new compounds with novel zinc binding groups. The present study describes the utilization of acyl thiourea functionality, known to possess the ability to complex with metals, to be a novel zinc binding group incorporated into the designed histone deacetylase inhibitors. N-adipoyl monoanilide thiourea (4) and N-pimeloyl monoanilide thiourea (5) have been synthesized and characterized successfully. They showed inhibition of growth of human colon adenoc

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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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Publication Date
Fri Mar 31 2017
Journal Name
Iraqi Journal Of Pharmaceutical Sciences ( P-issn 1683 - 3597 E-issn 2521 - 3512)
BIOCHEMICAL FEATURES of IRAQI PATIENTS INFECTED WITH HEPATITIS E VIRUS COMPARED WITH THOSE INFECTED WITH HEPATITIS A VIRUS
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This study was designed to compare the effect of two types of viral hepatitis A and E (HAV
and HEV) on liver functions in Iraqi individuals by the measurement of biochemical changes
associated with hepatitis.
The study performed on 58 HEV and 66 HAV infected patients compared with 28 healthy
subjects. The measured biochemical tests include total serum bilirubin, serum transminases (ALT
and AST) alkaline phosphatase (ALP) and gamma glutamyl transferase (GGT).
The study showed that adolescent and young adults (17-29) years, were mostly affected by
HEV while children (5-12) years were frequently affected by HAV. The severity of liver damage in
HEV patients was higher than HAV patients as a result of high serum transa

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Publication Date
Sat Feb 02 2019
Journal Name
Journal Of The College Of Education For Women
The effect of learning program in developing some social concepts for nursery kids about ( 4 – 5 ): The effect of learning program in developing some social concepts for nursery kids about ( 4 – 5 )
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Abstact:
Nursery is one of educational institution in the process of developing the
social concepts that it includes a quirking the knowledge and experiences that
help the kid to adjust with environment through arrangement words ,
movements and concrete things which are transferred to the kids so as to
realize these concepts .
Social concepts are numbers of words and statements with social nature
which the kids learn through the family or nursery in order to effect their
educational style of independent and helping the others .
The re searcher adopted this theory because of the little studies in the
filed of social concepts in the nursery.
The aims of the study are as following :
1- building tools for

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Publication Date
Sat Sep 25 2021
Journal Name
International Journal Of Drug Delivery Technology
Synthesis, Characterization Of Some Metal Complexes With 3-(Benzo[d]Thaizole-2-Yl)-9-Oxo-6,7,7a,9-Tertrahydro-2H-2,10:4,7-Diepoxyfuro [3,2-f][1,5,3] Dioxazonine–2,4 (3H)–Dicarboxylic Acid. Hydro-chloride (L–as–am) and Study their Biological Activity
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The reaction of 2-amino-benzothiazole with bis [O,O-2,3,O,O – 5,6 – (chloro(carboxylic) methiylidene) ] – L – ascorbic acid (L-AsCl2) gave new product 3-(Benzo[d]Thaizole-2-Yl) – 9-Oxo-6,7,7a,9-Tertrahydro-2H-2,10:4,7-Diepoxyfuro [3,2-f][1,5,3] Dioxazonine – 2,4 (3H) – Dicarboxylic Acid, Hydro-chloride (L-as-am)), which has been insulated and identified by (C, H, N) elemental microanalysis (Ft-IR),(U.v–vis), mass spectroscopy and H-NMR techniques. The (L-as am) ligand complexes were obtained by the reaction of (L-as-am) with [M(II) = Co,Ni,Cu, and Zn] metal ions. The synthesized complexes are characterized by Uv–Visible (Ft –IR), mass spectroscopy molar ratio, molar conductivity, and Magnetic susceptibility techniques. (

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Publication Date
Wed Jul 01 2020
Journal Name
International Journal Of Pharmaceutical Research
Synthesis, Design, Docking and biological activity of new benzo hydrazide derivatives.
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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
Thu Sep 04 2025
Journal Name
The Open Dentistry Journal
Clinical and Salivary Antioxidant Effects of Matcha Tea in Patients with Gingivitis: A Randomized Controlled Trial
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Introduction

Gingivitis, the initial stage of periodontal disease, is characterised by inflammation driven by dental biofilm and associated with oxidative stress. Matcha tea, a powdered green tea rich in antioxidants, has shown potential health benefits. This study aimed to investigate the effect of Matcha tea consumption on clinical periodontal parameters and salivary antioxidant levels in patients with gingivitis.

Methods

A randomised controlled clinical trial was conducted with 41 participants diagnosed with gingivitis.

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