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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 Jan 08 2019
Journal Name
Iraqi Journal Of Physics
First principles calculations of Al AsxP1-x ternary nanocrystal alloying composition
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III-V zinc-blende AlP, AlAs semiconductors and their alloy Aluminum Arsenide phosphide Al AsxP1-x ternary nanocrystals have been investigated using Ab- initio density functional theory (Ab-initio-DFT) at the generalized-gradient approximation (GGA) level with STO-3G basis set coupled with large unit cell method (LUC). The dimension of crystal is found around (1.56 – 2.24) nm at a function of increasing the sizes (8, 16, 54, 64) with different concentration of arsenide (x=0, 0.25, 0.5, 0.75 and 1) respectively. Gaussian 03 code program has been used throughout this study to calculate some of the physical properties such as the electronic properties energy gap, lattice constant, valence and conduction band as well as density of state. Re

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Publication Date
Thu Oct 01 2020
Journal Name
Biochemical And Cellular Archives
Study on the effect of methotraxate drug on Retinol-Binding Protein 4 (RBP4), nesfatin and some trace elements in Iraqi male patients with rheumatoid arthritis
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Methotrexate (MTX) is one of the most effective medications to treat rheumatoid arthritis (RA).Aserum of 60 Iraqi male patients suffering from RA as (G1) was newly diagnosis and the same patient in G1 after taking MTX as G2 and 40 Iraqi male healthy control as G3. Nesfatin-1 (Nf-1) is belong to the adipokine family withpleiotropic effect. Nf-1 has been found in different tissues, including stomach, pancreas, bone cells, cartilage and heart. Retinol binding protein (RBP4) was known as transpoter of retinol from its storage sites in the liver to the extrahepatic tissues. Moreover, RBP4 acts as adipokine and contributes in the pathophsyology of prototypic inflammatory disease, rheumatoid arthritis (RA). The results showed a significant increas

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Publication Date
Mon Apr 01 2024
Journal Name
Indonesian Journal Of Chemistry
Synthesis, Structure and Biological Activity Studies of New Metal Ion Complexes Based on 3-[(3-Hydroxynaphthalene-2-yl-ethylidene)-hydrazono]-1,3-dihydro-indol-2-one
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In the present study, a novel ligand (L) made of 2-hydroxynaphthaldehyde and 3-hydrazone-1,3-dihydro-indole-2-one(3-[(3-hydroxynaphthalen-2-yl-ethylidene)-hydrazono]-1,3-dihydro-indol-2-one). The ligand was characterized by FTIR, UV-vis, mass, 1H-NMR, 13C-NMR, and CHN elemental analysis. New complexes of this ligand were created by treating methanol and a drop of DMF solution of the produced ligand with the hydrated metal salts of Mn(II), Co(II), Ni(II), Cu(II), and Zn(II) in a molar ratio of 2:1 (L:M). As a result, complexes have been emerged and identified FTIR, UV-vis, C.H.N., chloride-containing, molar conductance, magnetic susceptibility, and atomic absorption. The characterization result for each complex indicated complexes wi

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Publication Date
Tue Apr 30 2024
Journal Name
Iraqi Journal Of Science
Assessment of Some Physiological, Immunological and Molecular Biomarkers in Sample of Iraqi Women Undergoing Caesarean Section and Normal Delivery
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     Pregnancy and delivery are physiological conditions that are marked by abrupt alterations to hormones, immunological and molecular characters. The current study aimed to evaluate oxytocin (OT), prolactin (PRL), cortisol and insulin growth factor-2 (IGF-2) levels as physiological biomarkers; programmed cell death protein-1 (PD-1), programmed cell death ligand-1 (PD-L1),interleukin-6 (IL-6) as immunological biomarkers, and single nucleotide polymorphisms (SNPs; rs53576 and rs2254298) of oxytocin receptor gene OXTR as molecular factors in samples of Iraqi women undergoing caesarean section (CS) and normal delivery (ND). Blood samples were collected from 96 pregnant women at term with ages ranging between 16-43 years. Regarding

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Publication Date
Tue Feb 24 2026
Journal Name
Baghdad Science Journal
Correlation Between Prevalence of Some Colibactin Genes, Biofilm Formation, and Antimicrobial Resistance in Uropathogenic E. coli in Iraq
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Colibactin is a genotoxin produced by Enterobacteriaceae via a polyketide synthase (pks) island cluster. There is less knowledge regarding the distribution of colibactin genes in E. coli isolates in Iraq and its correlation with biofilm and antibiotic susceptibility. Therefore, this study aimed to investigate the frequency of some colibactin genes (CIbA and CIbQ) in uropathogenic E. coli in Iraq and evaluate the correlation with biofilm and antimicrobial resistance. Between October 2023 and January 2024, 70 E. coli isolates were isolated from 120 females diagnosed with UTIs. Isolates were identified first by biochemical methods and confirmed molecularly by amplification of 16S rRNA gene with specific primers. PCR was employed to detect the

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Publication Date
Sat Oct 28 2023
Journal Name
Baghdad Science Journal
Phenol Content and Peroxidase Enzyme Activity in Soybean Infected with Xanthomonas axonopodis pv glycines with the Application of Bacillus subtilis JB12 and Bacillus velezensis ST32
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Xanthomonas axonopodis pv glycines (Xag) is a pathogen that causes pustule disease in soybeans. Many
techniques for controlling this disease have been widely developed, one of which is the use of biological agents.
Bacillus sp. from the soybean phyllosphere is a biological agent that has the potential to suppress the
development of pustule disease. One of the biological control mechanisms is through biochemical induction
of plant resistance which includes the accumulation of phenols, salicylic acid compounds, and peroxidase
enzymes. Bacillus subtilis JB12 and Bacillus velezensis ST32 are two bacteria isolated from the soybean
phyllosphere which have previously been known to suppress Xag through an anti

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Publication Date
Sat Sep 01 2012
Journal Name
Australian Journal Of Basic And Applied Sciences
Electrochemical interferences of Mn<sup>2+</sup> with Hg<sup>2+</sup>, Cd<sup>2+</sup> and Cu<sup>2+</sup> at different modified GCE
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Glassy carbon electrode (GCE) was modified with carbon nanotubes CNT and C60 by attachment and solution evaporation techniques, respectively. CNT/Li+/GCE and C60/Li+/GCE were prepared by modifying CNT/GCE and C60/GCE in Li+ solution via cyclic voltammetry (CV) potential cycling. The sensing characteristics of the modified film electrodes, demonstrated in this study for interference of Mn2+ in different heavy metals ion esp. Hg2+, Cd2+ and Cu2+. The interfering effect was investigated that exert positive interference on the redox peaks of Mn2+. The modification of GCE with nano materials and Li+ act an enhancement for the redox current peaks to observe the effect of interference for Mn2+ in 1:1 ratio with different heavy metals ion.

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Publication Date
Tue Mar 19 2019
Journal Name
Tikrit Journal For Agricultural Sciences
Dependence and Phenotypic and Molecular Labels in Estimations of Genetic of Variance of Some Genotypes of Corn (Zea mays L.)
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Afield experiment was conducted in the college of Agriculture labs Sulaimanya University in 2014 to estimate the genetic variance between 12 genotypes of maize. (SSR) technology was used depending on (PCR) technology. Twenty primers were used for the genetic variance analysis between the studied genotypes and 15 primers showed polymorphic results in repeated experiment caused to experinse 52 alleles which gave 307 bands of range 3.1 by different molecular sizes ranged between 80-1000 pair base the value of PIC reached to phi069 gave high value (0.8785), the range of genetic diversity for studied genotypes reached to (0.625) gave primers pairs phi069 hig value for genetic diversity (0.888). The value of total allele replication ranged at pri

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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
Mon May 01 2023
Journal Name
Environmental Nanotechnology, Monitoring &amp; 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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