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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
Wed May 03 2017
Journal Name
Arab Conferences Network / American Research Foundation
Understanding the nature of science among chemistry teachers according to the AAAS document for the Educational Reform Project 2061
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Publication Date
Thu Feb 01 2018
Journal Name
Journal Of Economics And Administrative Sciences
Statistical quality control charts for measuring educational service quality at Albaha University, Saudi Arabia, from the viewpoint of students
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تم استخدام خرائط ضبط الجودة الإحصائية لتقييم جودة الخدمة التعليمية في جامعة الباحة،  ويهدف هذا البحث إلى استخدام خرائط ضبط الجودة الإحصائية لقياس مستوى الجودة وفجوة الجودة بين توقعات الطلبة وإدراكاتهم لمستوى الخدمة الذي تقدمه جامعة الباحة. حيث تم اختيار عينة من 200 طالب وطالبة عشوائيا باستخدام العشوائية العنقودية من 4 كليات خلال الفترة 01 – 30/2015م، وجمعت البيانات من خلال استبيان جودة الخدمة الذي يقيس ت

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Publication Date
Mon Jun 01 2015
Journal Name
Journal Of Economics And Administrative Sciences
Impact of non-current assets impairment reporting on certain financial indicators application on Al-Mansour Pharmaceuticals- a private corporation
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   This research deals with the financial reporting for non-current assets impairment from the viewpoint of international accounting standards, particularly IAS 36 "Impairment of non-current assets." The research problems focus on the presence of internal and external indicators on impairment of non-current assets in many of companies listed in Iraqi stock exchange. So it is required to apply IAS 36 to reporting for the impairment loss of assets since this impairment impact certain financial indicators. These indicators help users in their decision-making and forecasting future financial situation and the ability of the company to achieve future profits or maintain current profits. The research aims to shedding lig

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Publication Date
Sat Mar 31 2018
Journal Name
Journal Of Engineering
Effect of Using Extra Fins on the Pin Fin Classic Geometry for Enhancement Heat Sink Performance using EGM Method
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In the present study, the effect of new cross-section fin geometries on overall thermal/fluid performance had been investigated. The cross-section included the base original geometry of (triangular, square, circular, and elliptical pin fins) by adding exterior extra fins along the sides of the origin fins. The present extra fins include rectangular extra fin of 2 mm (height) and 4 mm (width) and triangular extra fin of 2 mm (base) 4 mm (height). The use of entropy generation minimization method (EGM) allows the combined effect of thermal resistance and pressure drop to be assessed through the simultaneous interaction with the heat sink. A general dimensionless expression for the entropy generation rate is obtained by con

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Publication Date
Sun Jun 30 2024
Journal Name
International Journal Of Intelligent Engineering And Systems
Development of Intelligent Control Strategy for an Anesthesia System Based on Radial Basis Function Neural Network Like PID Controller
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Publication Date
Fri Dec 01 2023
Journal Name
Al-khwarizmi Engineering Journal
The Remediation of Congo Red-Contaminated Groundwater by using a Permeable Reactive Barrier Through Modified Waterworks Sludge MgAl-LDH
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This investigation aims to explore the potential of waterworks sludge (WS), low-cost byproduct of water treatment processes, as a sorbent for removing Congo Red (CR) dyes. This will be achieved by precipitating nano-sized (MgAl-LDH)-layered double hydroxide onto the surface of the sludge. The efficiency of utilizing MgAl-LDH to modify waterworks sludge (MWS) for use in permeable reactive barrier technology was confirmed through analysis with Fourier transform infrared and X-ray diffraction. The isotherm model was employed to elucidate the adsorption mechanisms involved in the process. Furthermore, the COMSOL model was utilized to establish a continuous testing model for the analysis of contaminant transport under diverse conditions. A st

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Publication Date
Wed Aug 17 2022
Journal Name
Al–bahith Al–a'alami
The National Public Radio station (NPR) Coverage of U.S. Presidential Election Campaigns 2020 (Research drawn from a Ph.D. thesis)
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This study aimed at examining the role played by the media outlets during the coverage
of the presidential election campaigns 2020 of the United States of America.
The analytical study used through a partial inventory of the research community
for almost three months from the announcement of the candidates’ names by
the major parties on August 13 to November 6، which is the official election day in
the U.S. National Public Radio Station (NPR) to achieve the objectives of the study.
The study reached a number of conclusions related to the contents، methods and
sources of media coverage of the election campaigns of the 2020 U.S. at the mentioned
station، where the researcher proposed a number of recommendations

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Publication Date
Sun Mar 07 2010
Journal Name
Baghdad Science Journal
Improvement the bearing capacity of the soil which is supporting the shallow foundation by using bored short micro-piles
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In this paper , concrete micro-piles were used to improve the bearing capacity of the soil which is supporting the shallow foundation by using groups of (4; 6 and 9)bored short micro-piles which have, (D=0.125m and D=0.1m), and length to diameter ratio (L/D) equal to (6; 10 and 12) respectively. To calculate the bearing capacity of the micro-piles,(Tomlinson) and (Lamda) methods were used; also the soil properties were taken from Al-Muthana airport,(Al-Qyssi,2001) [1]. The results show that; increasing the number of piles and/ or the diameters and lengths; and the interaction between the bearing capacity of the shallow foundation with the bearing capacity of the pile group which leads to increasing the strength against the external loads

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Publication Date
Thu Apr 01 2021
Journal Name
Computer Methods And Programs In Biomedicine
A hybrid approach based on multiple Eigenvalues selection (MES) for the automated grading of a brain tumor using MRI
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Publication Date
Wed Nov 23 2022
Journal Name
Dental Hypotheses
Remineralization of Dentine Caries Using Moringa Oleifera Based Nano-Silver Fluoride: A Single-Blinded, Randomized, Active-Controlled Clinical Trial
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