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In-silico design, molecular docking, molecular dynamic simulations, Molecular mechanics with generalised Born and surface area solvation study, and pharmacokinetic prediction of novel diclofenac as anti-inflammatory compounds
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The prostaglandins inside inflamed tissues are produced by cyclooxygenase-2 (COX-2), making it an important target for improving anti-inflammatory medications over a long period. Adverse effects have been related to the traditional usage of non-steroidal anti-inflammatory drugs (NSAIDs) for the treatment of inflammation, mainly centered around gastrointestinal (GI) complications. The current research involves the creation of a virtual library of innovative molecules showing similar drug properties via a structure-based drug design. A library that includes five novel derivatives of Diclofenac was designed. Subsequently, molecular docking through the Glide module and determining the binding free energy implementing the Prime-MMGBSA module by the Schrödinger software package was used to identify compounds that showed marked specificity towards the COX-2 isoform. In addition, the ligands are subject to evaluation of their drug-like properties and ADMET (absorption, distribution, metabolism, excretion, and toxicity) characteristics using the QikProp module. Finally, molecular dynamics simulation has been calculated for the best molecule. The docking results indicated that all compounds own a predictive capability for specific binding to the COX-2 enzyme compared to the standard drug with a docking score range from -10.07 to -10.66 Kcal/mole, thus potentially overcoming the limitations imposed previously by the drugs currently used in clinical use. The ADMET analysis of the virtually active compounds demonstrated an acceptable drug-like profile and desirable pharmacokinetics properties. MM/GBSA calculation revealed that all the suggested compounds exhibited favorable free binding energies (-49.150 to - 60.185 Kcal/mole), indicating their strong potential to fit well into the COX-2 receptor. Finally, the MD simulation study revealed that compound 1 had perfect alignment with COX-2 receptor. The findings indicated that the compounds possess a predictive capability for specific binding to the COX-2 enzyme, thus potentially surmounting the restrictions imposed by the drugs currently employed in clinical use.

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Publication Date
Mon Mar 07 2022
Journal Name
Journal Of Educational And Psychological Researches
The Effect of KUD Strategy on Acquiring Grammatical Concepts among First Intermediate Students
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The research aims to examine the effect of KUD strategy on acquiring the grammatical concepts among intermediate school students. To achieve the research objective, the researcher adopted the null hypothesis in which there is no statistically significant difference at the level (0.05) between the average scores of students of the experimental group who study grammar base on the KUD strategy and the average scores of the control group who study the grammar through the traditional way of acquiring grammatical concepts. In a random manner, the researcher selected the research sample from one of Baghdad’s education schools in al Rusafa / 2, as the total number of students of the two groups reached (67) students. They were divided into (33)

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Publication Date
Thu Mar 01 2018
Journal Name
2018 Tenth International Conference On Advanced Computational Intelligence (icaci)
On high-level control of power-augmentation lower extremity exoskeletons: Human walking intention
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Publication Date
Tue Mar 05 2024
Journal Name
5th International Conference On Biomedical And Health Sciences
Antimicrobial Activity Zinc Oxide ZnO Nanoparticles Against Biofilm Formation of Uropathogenic E. coli
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Publication Date
Fri Dec 30 2011
Journal Name
Iraqi Journal Of Chemical And Petroleum Engineering
Extraction of Valuable Metals From Spent Hydrodesulfurization Catalyst By Two Stage Leaching Method
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Spent hydrodesulfurization (Co-Mo/γ-Al2O3) catalyst generally contains valuable metals like molybdenum (Mo), cobalt (Co), aluminium (Al) on a supporting material, such as γ-Al2O3. In the present study, a two stages alkali/acid leaching process was conducted to study leaching of cobalt, molybdenum and aluminium from Co-Mo/γ-Al2O3 catalyst. The acid leaching of spent catalyst, previously treated by alkali solution to remove molybdenum, yielded a solution rich in cobalt and aluminium.

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Publication Date
Sat Jan 01 2011
Journal Name
Journal Of Engineering
THE EFFECTS OF BLOOD REHEOLOGICAL ON THE FLOW THROUGH AN AXISYMMETRIC ARTERIAL STENOSIS
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The prediction of the blood flow through an axisymmetric arterial stenosis is one of the most important aspects to be considered during the Atherosclrosis. Since the blood is specified as a non-Newtonian flow, therefore the effect of fluid types and effect of rheological properties of non-Newtonian fluid on the degree of stenosis have been studied. The motion equations are written in vorticity-stream function formulation and solved numerically. A comparison is made between a Newtonian and non-Newtonian fluid for blood flow at different velocities, viscosity and Reynolds number were solved also. It is found that the properties of blood must be at a certain range to preventing atheroscirasis

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Publication Date
Fri Jan 01 2016
Journal Name
Journal Of Engineering
Thermal Characteristics of Closed Wet Cooling Tower Using Different Heat Exchanger Tubes Arrangement
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This paper presents thermal characteristics analysis of a modified Closed Wet Cooling Tower (CWCT) based on heat and mass transfer principles to improve the performance of this tower in Iraq. A prototype of CWCT optimized by added packing was designed, manufactured and tested for cooling capacity of 9 kW. Experiments are conducted to explore the effects of various operational and conformational parameters on the thermal performance. In the test section, spray water temperature and both dry bulb temperature and relative humidity of the air measured at intermediate points of the heat exchanger and packing. Heat exchangers consist of four rows and eight columns for an inline tubes arrangement and six rows and five columns f

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Publication Date
Fri Jan 01 2016
Journal Name
Iraqi Journal Of Science
Land cover change detection of Baghdad city using multi-spectral remote sensing imagery
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Publication Date
Thu Sep 06 2018
Journal Name
Digest Journal Of Nanomaterials And Biostructures
HIGHER PHOTO SENSITIVITY OF Co-Y-OXIDE NANO STRUCTURE SYNTHESIZED BY HYDROTHERMAL METHOD
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In this work, Co-Y-oxide Nano Structure is successfully synthesized via hydrothermal method. The XRD analysis, SEM analysis, optical, electrical and photo sensing properties have been investigated for Co3O4 and Co-Y-oxide thin films. The X-ray diffraction (XRD) analysis reveals that all films are polycrystalline in nature, having cubic structure. The SEM images of thin films clearly indicates that Co3O4 possesses nanosphere like structure and flower like for Co-Y-oxide. The optical properties show that the optical energy gap follows allowed direct electronic transition calculated using Tauc equation and it increases for Co-Y-oxide. The photo sensing properties of thin films are investigated as a function of time at different wavelengths to

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Publication Date
Tue May 21 2019
Journal Name
The Journal Of Engineering
Performance of a tubular machine driven by an external‐combustion free‐piston engine
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Publication Date
Tue Jan 02 2018
Journal Name
Journal Of Educational And Psychological Researches
Investigating the Factors that Affect the Oral Classroom Participation of Arab Postgraduate Students
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This study examines the factors that affect oral participation of six Arab postgraduate students (two Iraqis, two Jordanians, and two Libyans), namely, three male participants and three female participants. For this purpose, a semi-structured interview was employed. The results showed that female as well male interviewees share some factors that make oral participation in classroom disheartening. These factors include high levels of anxiety, lack of confidence, shyness, and lack of preparation. It was also that there is no difference between male and female interviewees in relation to the factors that make them feel disheartened from oral classroom participation.

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