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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 Sep 01 2023
Journal Name
Iraqi Journal Of Physics
Study the Electronic and Spectroscopic Characteristics of p-n Heterojunction Hybrid (Sn10O16/C24O6) via Density Functional Theory (DFT)
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The electronic characteristics, including the density of state and bond length, in addition to the spectroscopic properties such as IR spectrum and Raman scattering, as a function of the frequency of Sn10O16, C24O6, and hybrid junction (Sn10O16/C24O6) were studied. The methodology uses DFT for all electron levels with the hybrid function B3-LYP (Becke level, 3-parameters, Lee–Yang-Parr), with 6-311G (p,d)  basis set, and Stuttgart/Dresden (SDD) basis set, using Gaussian 09 theoretical calculations. The geometrical structures were calculated by Gaussian view 05 as a supplementary program. The band gap was calculated and compared to the measured valu

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Publication Date
Tue Feb 28 2023
Journal Name
Tropical Journal Of Natural Product Research
Genetic Association of Angiotensin-converting enzyme 2 ACE-2 (rs2285666) Polymorphism with the Susceptibility of COVID-19 Disease in Iraqi Patients
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Significant risks to human health are posed by the 2019 coronavirus illness (COVID-19). SARS coronavirus type 2 receptor, also known as the major enzyme in the renin-angiotensin system (RAS), angiotensin-converting enzyme 2 (ACE-2), connects COVID-19 and RAS. This study was conducted with the intention of determining whether or not RAS gene polymorphisms and ACE-2 (G8790A) play a part in the process of predicting susceptibility to infection with COVID-19. In this study 127 participants, 67 of whom were deemed by a physician to be in a severe state of illness, and 60 of whom were categorized as "healthy controls" .The genetic study included an extraction of genomic DNA from blood samples of each covid 19 patients and healthy control

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Publication Date
Wed Jun 30 2004
Journal Name
Iraqi Journal Of Chemical And Petroleum Engineering
Improving the Activity of NiO-NiFe2 Catalyst by Na2O for Phenol Synthesis
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Publication Date
Mon Sep 30 2013
Journal Name
Iraqi Journal Of Chemical And Petroleum Engineering
Removal of Phenol Compounds from Aqueous Solution Using Coated Sand Filter Media
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Coated sand (CS) filter media was investigated to remove phenol and 4-nitrophenol from aqueous solutions in batch experiments. Local sand was subjected to surface modification as impregnated with iron. The influence of process variables represented by solution pH value, contact time, initial concentration and adsorbent dosage on removal efficiency of phenol and 4-nitrophenol onto CS was studied. Batch studies were performed to evaluate the adsorption process, and it was found that the Langmuir isotherm effectively fits the experimental data for the adsorbates better than the Freundlich model with the CS highest adsorption capacity of 0.45 mg/g for 4-nitrophenol and 0.25 mg/g for phenol. The CS was found to adsorb 85% of 4-nitrophenol and

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Publication Date
Sun Jul 09 2023
Journal Name
Journal Of Engineering
Study the Application of Ultrasonic Technology for Phenol Removal in Petroleum Industry
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In this study, the sonochemical degradation of phenol in water was investigated using two types of ultrasonic wave generators; 20 kHz ultrasonic processor and 40 kHz ultrasonic cleaner bath. Mineralization rates were determined as a function of phenol concentration, contact time, pH, power density, and type of ultrasonic generator. Results revealed that sonochemical degradation of the phenol conversion was enhanced at increased applied power densities and acidic conditions. At 10 mg/L initial concentration of phenol, pH 7, and applied power density of 3000 W/L, the maximum removal efficiency of phenol was 93% using ultrasonic processor at 2h contact time. Whereby, it was 87% using and ultrasonic cleaner bath at 16h contact time and 150 W

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Publication Date
Mon Feb 01 2021
Journal Name
Journal Of Engineering
Investigations on the Impact of Using Elliptic Groynes on the Flow in Open Channels
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This paper presents a numerical simulation of the flow around elliptic groynes by using CFD ‎software. The flow was simulated in a flume with 4m long, 0.4m wide, ‎and 0.175m ‎high ‎‎with a constant bed slope. Moreover, the first Groyne placed at 1m from the flow ‎‎inlet with a ‎constant the Groyne height of 10cm and a 1cm thickness, and the ‎width of Groynes equals ‎7cm‎. A submergence ratio of the elliptic Groynes of 75% was assumed, corresponding to a discharge of ‎0.0057‎m3/sec. The CFD ‎model showed a good ability to simulate the flow ‎around ‎Groynes with ‎ good accuracy. The results of ‎CFD software showed that when using double elliptic Groy

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Publication Date
Sun Mar 02 2014
Journal Name
Baghdad Science Journal
Kinetic and thermodynamic Studies Of Alanine Aminopeptidase(AAP) Isoenzymes I,II Partially Purified From Patient's Urine With Urinary Tract Cancer
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The activity of Alanine aminopeptidase( AAP ) was measured in the urine of healthy and urinary tract cancer patients , the results showed higher activity of (AAP) in patients compared to healthy . AAP was Purified from the urine of healthy and patients with urinary tract cancer by dialysis and gel filtration (Sephadex G – 50) and two isoenzymes of (AAP) were separated from urine by using ion-exchang resin (DEAE – Sephadex A – 50 ) in previous study. The kinetics studies showed that both isoenzymes I and II obeyed Michaelis – Menton equation . with optimal concentration of alanine-4-nitroanilide as substrate for isoenzymes I and II which was (2 x 10-3 mol/L ). The two isoenzymes obeyed Arrhenius equation up two 37° C and t

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Publication Date
Mon Mar 18 2019
Journal Name
Baghdad Science Journal
Enhancement of hydrothermally Co <sub>3</sub> O <sub>4</sub> thin films as H <sub>2</sub> S gas sensor by loading yttrium element
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The gas sensing properties of Co3O4and Co3O4:Y nano structures were investigated. The films were synthesized using the hydrothermal method on a seeded layer. The XRD, SEM analysis and gas sensing properties were investigated for Co3O4and Co3O4:Y thin films. XRD analysis shows that all films are polycrystalline in nature, having a cubic structure, and the crystallite size is (11.7)nm for cobalt oxide and (9.3)nm for the Co3O4:10%Y. The SEM analysis of thin films obviously indicates that Co3O4possesses a nanosphere-like structure and a flower-like structure for Co3O4:Y.The sensitivity, response time and recovery time to a H2S reducing gas were tested at different operating

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Publication Date
Thu Mar 30 2023
Journal Name
مجلة الحقيقة
University e-learning and its role in raising technological skills
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تتبلور فكرة البحث حول التوصل لنوع العلاقة التي تربط التعليم الالكتروني خلال جائحة كورونا برفع المهارات التكنولوجية للأساتذة والطلاب، وتبرز أهمية البحث في ان نجاح الوصول لهذه العلاقة يمكن الإفادة منها في تغيير منهجية تطوير المهارات التكنولوجية مستقبلا وذلك باعتماد الجوانب التطبيقية الفعلية بدلا من الدورات وورش العمل والتي قد لا تضاهي الطريقة العملية في رفع مستوى المهارات المختلفة سواء التدريسية او التكنو

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Publication Date
Sat Mar 01 2025
Journal Name
Iranian Journal Of Immunology
Soluble HLA-E and Gastroesophageal Reflux Disease: A Novel Association
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Gastroesophageal reflux disease (GERD) is a prevalent clinical condition, that affects millions of individuals worldwide. Objective: To assess the level of soluble HLA-E (sHLA-E) as a biomarker in the diagnosis and immunopathogenesis of GERD patients. Methods: The case-control prospective study included 40 GERD patients who were consulted at the Gastroenterology Unit of AlKindy Teaching Hospital, as along with 40 healthy control subjects. The study period extended from January 2023 to May 2024. Blood was drawn from both groups and serum was separated to assesssHLA-E using a sandwich enzyme-linked immunosorbent assay (ELISA) kit. Results: There was a statistically significant difference in sHLA-E levels between GERD patients and healthy cont

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