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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
Fri May 01 2015
Journal Name
Journal Of Engineering
Brackish Water Desalination Coupled With Wastewater Treatment and Electricity Generation
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A new bio-electrochemical system was proposed for simultaneous removal of organic matters and salinity from actual domestic wastewater and synthetically prepared saline water, respectively. The performance of a three-chambered microbial osmotic fuel cell (MOFC) provided with forward osmosis (FO) membrane and cation exchange membrane (CEM) was evaluated with respect to the chemical oxygen demand (COD) removal from wastewater, electricity generation, and desalination of saline water. The MOFC wasinoculated with activated sludge and fueled with actual domestic wastewater. Results revealed that maximum removal efficiency of COD from wastewater, TDS removal efficiency from saline water, power density, and current density were

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Publication Date
Sun Apr 01 2018
Journal Name
Journal Of Educational And Psychological Researches
Personal Efficacy And Its Relationship With Mindfulness Among University Students
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The study seeks to examine the level of personal efficacy and its relation to mental alertness among university students. Besides, the statistically significant differences in regard of students' gender, and the correlation between male and female. To do this, the researcher adopted two scales: one to measure the personal efficacy which was made up by (abed al-jabaar, 2010) included (26) items, and the other to measure the mental alertness that designed by (abed Allah, 2012) included (36) items. A total of (120) student were selected randomly from three-different colleges at the Al-Mustansiriyah University for the academic year 2016-2017. The findings revealed there are no significant differences among students in regard of the personal

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Publication Date
Sun Oct 01 2017
Journal Name
Journal Of Educational And Psychological Researches
Existential frustration and its relation with recrimination among university students
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The study aims to identify the level of existential frustration and the level of recrimination among the students of universities, identify the statistical differences between the existential frustration and recrimination based on gender, and finally, identify the correlation between the existential frustration and recrimination. To do this, the researcher adopted the existential frustration scale of ( al-saaedi, 2009) that consisted of (43) item, he also adopted the recrimination scale of ( al-zugeibi,2008) which composed of (31) item. The total sample was (120) male and female student were chosen randomly from four colleges within the university of Baghdad for the academic year ( 2015-2016). The results revealed that the targeted sampl

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Publication Date
Sat Jan 01 2022
Journal Name
Ieee Access
Hand Gesture Recognition With Acoustic Myography and Wavelet Scattering Transform
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Publication Date
Sun Feb 28 2021
Journal Name
Journal Of Economics And Administrative Sciences
Administrative coordination between the Federal Ministry and the local government and its impact on municipal performance An applied study in the municipalities of Dhi Qar Governorate
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       The aim of the research is to show the extent of the impact of administrative coordination on municipal performance after the state’s tendency to implement administrative decentralization and transfer of powers (administrative, legal, financial, and technical) from the Federal Ministry (construction, housing, municipalities, and public works) to local governments (governorates), to meet local needs, And since the municipality is considered one of the local administrative institutions and most of its goal is to provide increased municipal services to citizens due to population growth and urban expansion of cities by coordinating their actions using their powers, and in order to address gaps i

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Publication Date
Mon Jan 01 2024
Journal Name
Journal Of Materials Science: Materials In Electronics
Influence of cobalt doping on structural and optical properties of copper oxide expected as an inorganic hole transport layer for perovskite solar cell
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Publication Date
Sat Dec 11 2021
Journal Name
Engineering, Technology & Applied Science Research
Behavior of RC Beams Strengthened with NSM-CFRP Strips Subjected to Fire Exposure: A Numerical Study
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The use of Near-Surface Mounted (NSM) Carbon-Fiber-Reinforced Polymer (CFRP) strips is an efficient technology for increasing flexural and shear strength or for repairing damaged Reinforced Concrete (RC) members. This strengthening method is a promising technology. However, the thin layer of concrete covering the NSM-CFRP strips is not adequate to resist heat effect when directly exposed to a fire or at a high temperature. There is clear evidence that the strength and stiffness of CFRPs severely deteriorate at high temperatures. Therefore, in terms of fire resistance, the NSM technique has a significant defect. Thus, it is very important to develop a set of efficient fire protection systems to overcome these disadvantages. This pape

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Publication Date
Wed May 24 2017
Journal Name
Ibn Al-haitham Journal For Pure And Applied Science
Direct and Indirect Spectrophotometric Determination of Paracetamol in Pharmaceutical Preparations By Oxidative Coupling With p-Amino-2-hydroxy Sodium Benzoate
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New simple and sensitive spectrophotometric methods for the determination of paracetamol in aqueous medium were developed. The first method is based on coupling of paracetamol with p-amino-2-hydroxy sodium benzoate (AHB) in the presence of sodium periodate, as oxidizing agent, to form a brownish-orange compound which shows a λmax at 470 nm. The molar absorptivity (εmax) of the colored product was found to be (3371) l. mole1. cm-1 and Sandel’s index 0.0449 μg. cm-2. The method follows Beer’s law in the concentration range of 12.5-500.0 μg of paracetamol in a final volume of 25 ml (0.5-20.0) μg. ml-1 with relative standard deviation percent (RSD%) ranged between 0.26-4.71% and accuracy, expressed by recovery percent, 95-106% for five

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Publication Date
Thu Feb 01 2018
Journal Name
Research Journal Of Pharmaceutical,biological And Chemical Sciense
correlation of serum tumor necrosis factor alpha and high sensitive c-reactive protein with clinical periodontal parameters in osteoarthritis patients
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Publication Date
Sat Mar 30 2013
Journal Name
Mathematical Problems In Engineering
CFD analysis of Heat transfer and friction factor characteristics in a circular tube fitted with Quadrant-cut twisted tape inserts
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