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Cu(II) Complex of a Novel Azo Derivative from Vanillin : Synthesis, Characterization, Dyeing, Corrosion Inhibition, Anticancer Activity, DFT, Molecular Docking and ADME Studies
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In the ongoing series of our research, we prepared a new multifunctional azo-vanillin ligand (HL) and its Cu(II) complex to investigate their potential as versatile compounds for industrial/pharmaceutical purposes. Structural integrity was determined through spectroscopic analyses (FT-IR, NMR, Mass and UV-Vis), highlighting a distorted square planar geometry for the metal complex. The ligand was examined for its dyeing potential on wool and cotton with the latter showing better substantivity to cellulosic fibers and behaving as a good direct dye having excellent washing fastness. Furthermore, leveraging its surface-active properties, the ligand was tested as a green corrosion inhibitor for C-45 steel in a saline medium (3.5% NaCl) across different temperatures. It achieved an outstanding inhibition efficiency of 92.82% at a 300 ppm concentration (298 K) via the formation of a protective adsorbed monolayer. On the biological side, cytotoxicity was tested against breast cancer cell lines MCF-7. The Cu(II) complex was found to be more active (IC50 = 93.8 μg/ml) than the free ligand, and the behavior of this complex could be rationalized in terms of Tweedy’s Chelation Theory along with increase in lipophilicity. These observations were supported by the theoretical density functional theory (DFT) method at the B3LYP/6-311++G(d,p) basis set for the ligand and the B3LYP/LanL2DZ basis set for the complex. To explain the molecular mechanism, in silico molecular docking was conducted against the VEGFR2 kinase domain. The ligand had a good binding affinity (-7.9 kcal/mol) primarily due to hydrophobic isosteric and electrostatic interactions. In addition, ADME profiling supported drug-like properties of the ligand and provided with a further acceptable pharmacokinetic behavior.

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Publication Date
Tue Oct 30 2018
Journal Name
Acs Omega
Catalytic Hydrogenation of <i>p</i>-Chloronitrobenzene to <i>p</i>-Chloroaniline Mediated by γ-Mo<sub>2</sub>N
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Promoting the production of industrially important aromatic chloroamines over transition-metal nitrides catalysts has emerged as a prominent theme in catalysis. This contribution provides an insight into the reduction mechanism of p-chloronitrobenzene (p-CNB) to p-chloroaniline (p-CAN) over the γ-Mo2N(111) surface by means of density functional theory calculations. The adsorption energies of various molecularly adsorbed modes of p-CNB were computed. Our findings display that, p-CNB prefers to be adsorbed over two distinct adsorption sites, namely, Mo-hollow face-centered cubic (fcc) and N-hollow hexagonal close-packed (hcp) sites with adsorption energies of −32.1 and −38.5 kcal/mol, respectively. We establish that the activation of nit

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Publication Date
Thu May 20 2021
Journal Name
Journal Of Research In Medical And Dental Science
Retreatment Efficacy of Continuous Rotation Versus Reciprocation Kinematic Movements in Removing Gutta-Percha with Calcium Silicate-Based Sealer: SEM Study
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Retreatment Efficacy of Continuous Rotation Versus Reciprocation Kinematic Movements in Removing Gutta-Percha with Calcium Silicate-Based Sealer: SEM Study, Raghad Noori Nawaf*, Ra

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Publication Date
Sat Nov 02 2024
Journal Name
مجلة المستنصرية لعلوم الرياضة
The effect of some assistant means in developing the falling throw for people with disabilities in the Paralympic boccai game
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Publication Date
Tue Sep 11 2018
Journal Name
Iraqi Journal Of Physics
Estimation the annual dose for residents in the area around the berms of Al-Tuwaitha nuclear site using RESRAD software
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RESRAD is a computer model designed to estimate risks and radiation doses from residual radioactive materials in soil. Thirty seven soil samples were collected from the area around the berms of Al-Tuwaitha site and two samples as background taken from an area about 3 km north of the site. The samples were measured by gamma-ray spectrometry system using high purity germanium (HPGe) detector. The results of samples measurements showed that three contaminated area with 238U and 235U found in the study area. Two scenarios were applied for each contaminated area to estimate the dose using RESRAD (onsite) version 7.0 code. The total dose of resident farmer scenario for area A, B and C are 0.854, 0.033 and 2.15×10-3 mSv.yr-1, respectively. Whi

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Publication Date
Fri Jan 01 2016
Journal Name
Journal Of Materials And Environmental Science
Study the effect of some chemicals used locally in agricultural processes in Iraq on the DNAof some non-targeted organisms
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Publication Date
Sat Feb 01 2014
Journal Name
Journal Of Economics And Administrative Sciences
Application Effect of the Conflict Management Strategies On Increasing Workers Productivity at the Electricity Company (IGEC) (Field Study Irbid Governorate)
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Research aimed to explore the Application Effect of the Conflict Management Strategies by the managements to solve conflict between and inside the conflicted parties within (IGEC) to increase the productivity of the workers. To collect data, 110 questioners had been distributed among managers and heads of departments of all managerial levels, 102 answered questioners regained, 5 of them were disqualify for statistical analytic, only 97 were taking in consideration   for statistical analysis presenting 93% of the retained number.

SPSS Program supported with a group of statistical tools, had been used for analysis purposes such as Kronbach Alpha test to assure the validity & stability of the t

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Publication Date
Thu Feb 07 2019
Journal Name
Iraqi Journal Of Laser
An In Vitro Histological Study of Human Skin Wound Soldering Using 980 nm Diode Laser in Continuous versus Pulsed Modes.
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Laser skin wound soldering offers many distinct advantages over conventional closure and laser welding techniques. Objective : to compare the histological effects of human skin wound soldering using 50 % human albumin solder and compound charcoal photosensitiser with 980 nm diode laser acting in various modes of action and parameters. Study Design/Materials and Methods: In this in vitro experimental study , Multiple 3-4 cm long full thickness incisions in a specimen of human skin were soldered using a 4 mm spot diameter beam of 980 nm diode laser(at different laser parameters and modes of action) with 50 % human albumin solder mixed with the compound charcoal at 5 % W/V concentration .After obtaining a successful wound soldering , the wo

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Publication Date
Fri Jun 30 2023
Journal Name
Journal Of The College Of Education For Women
Developing Tenth Grade Female Students' Attitudes in Critical Reading Skills Using the Reflective Thinking Method in the Sultanate of Oman
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        This study aimed to developing the skills of critical reading for the tenth basic school female students through a training program using the reflective thinking method. The study sample consisted of (64) students. To achieve the objective of the study, the researcher uses the quasi-experiment approach consisting of a control group (32 students) and an experimental group (32 students). The researcher used three research inventories as follows: 1) A list of critical reading skills included (30) skills within three aspects (Recognition – Deduction – Evaluation and Judgment). 2) An executive program using reflective thinking for developing critical reading skills. 3) Achievement test to measure

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Publication Date
Tue Jun 01 2021
Journal Name
Al-khwarizmi Engineering Journal
The The Application of Virtual Reality to (Mechatronics Engineering) by Creating an Articulated Robotic Work Cell Using EON Reality V9.22.24.24477
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Virtual reality, VR, offers many benefits to technical education, including the delivery of information through multiple active channels, the addressing of different learning styles, and experiential-based learning. This paper presents work performed by the authors to apply VR to engineering education, in three broad project areas: virtual robotic learning, virtual mechatronics laboratory, and a virtual manufacturing platform. The first area provides guided exploration of domains otherwise inaccessible, such as the robotic cell components, robotic kinematics and work envelope.  The second promotes mechatronics learning and guidance for new mechatronics engineers when dealing with robots in a safe and interactive manner. And the thir

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Publication Date
Sat Nov 30 2024
Journal Name
Iraqi Journal Of Science
Utilizing the Gravity Method to Detect the Potential Effect of the Salt Dome in the Nahr Omar Oilfield, Southern Iraq
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Geophysics is one of the branches of Earth sciences and deals with studying the Earth's interior by studying the variation of physical properties within rock layers. Applied geophysics depends on procedures that involve the measurements of potential fields, such as the gravitational method. One of the significant oil fields in southern Iraq is represented by the Nahr Omar structure. A power spectrum analysis (SPA) technique was used to collect gravity data within the chosen oil field area in order to confirm the salt dome in the subsurface layers. The analysis of SPA resulted from six surfaces representing the gravity variation values of the depths (m)14300, 3780, 3290, 2170, 810, and 93.5. Gravity surfaces have been converted to de

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