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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 Dec 01 2021
Journal Name
Baghdad Science Journal
Comparison of Conventional and Aerobic Iandfill Simulator Reactors (case study; Kirkuk city, Iraq)
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Under aerobic and anaerobic conditions, two laboratory-scale reactors were operated. Each reactor
was packed with 8.5 kg of shredded synthetic solid waste (less than 5 cm) that was prepared according to an
average composition of domestic solid waste in the city of Kirkuk. Using an air compressor, aerobic
conditions were created in the aerobic reactor. This study shows that the aerobic reactor was more efficient in
COD and BOD5 removal which were 97.88% and 91.25% while in case of anaerobic reactor, they were
66.53%and 19.11%, respectively.

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Publication Date
Fri Feb 08 2019
Journal Name
Journal Of The College Of Education For Women
COMPARATIVE STUDY FOR EDGE DETECTION OF NOISY IMAGE USING SOBEL AND LAPLACE OPERATORS
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Many approaches of different complexity already exist to edge detection in
color images. Nevertheless, the question remains of how different are the results
when employing computational costly techniques instead of simple ones. This
paper presents a comparative study on two approaches to color edge detection to
reduce noise in image. The approaches are based on the Sobel operator and the
Laplace operator. Furthermore, an efficient algorithm for implementing the two
operators is presented. The operators have been applied to real images. The results
are presented in this paper. It is shown that the quality of the results increases by
using second derivative operator (Laplace operator). And noise reduced in a good

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Publication Date
Thu Dec 01 2022
Journal Name
Chemical Methodologies
Formation, Characterization and Antioxidant Study of Mixed Ligand ‎Complexes Derived from Succinyl Chloride
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In the present study, mixed ligand compounds of Mn(II), Ni(II), Co(II), Cu(II), Cd(II) and ‎Hg(II) were synthesized using new Ligand N1,N4-bis (pyrimidin-2-ylcarbamothioyl) ‎succinimide (NPS) derived from [Butanedioyl diisothiocyanate with 2- aminipyridine] as ‎first ligand, proline (pro) as second ligand and evaluation of their antioxidant activities for ‎ligand, nickel and cobalt complex towards 1.1-Di-phenyl-2picrylhydrazyl (DPPH) will be ‎compared to the standard anti-oxidants (i.e. the ascorbic acid). Those materials that have ‎been prepared provided results are a result of exhibiting different activities of the radical ‎scavenging for all of the compounds. Compounds were observed then confirmed through ‎the Fourier-tra

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Publication Date
Tue Oct 18 2022
Journal Name
University Of Baghdad
Experimental Study and Analysis of Matrix Acidizing for Mishrif Formation-Ahdeb Oil Field
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Carbonate matrix stimulation technology has progressed tremendously in the last decade through creative laboratory research and novel fluid advancements. Still, existing methods for optimizing the stimulation of wells in vast carbonate reservoirs are inadequate. Consequently, oil and gas wells are stimulated routinely to expand production and maximize recovery. Matrix acidizing is extensively used because of its low cost and ability to restore the original productivity of damaged wells and provide additional production capacity. The Ahdeb oil field lacks studies in matrix acidizing; therefore, this work provided new information on limestone acidizing in the Mishrif reservoir. Moreover, several reports have been issued on the difficulties en

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Publication Date
Thu Dec 31 2015
Journal Name
Al-khwarizmi Engineering Journal
Experimental Study and Numerical Simulation of Sheet Hydroforming Process for Aluminum Alloy AA5652
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 Abstract   

Lightweight materials is used in the sheet metal hydroforming process,  because it can be adapted to the manufacturing of complex structural components into a single body with high structural stiffness. Sheet hydroforming has been successfully developed in industry such as in the manufacturing of the components of automotive.The aim of this study is to simulate the experimental results ( such as the amount of pressure required to hydroforming process, stresses, and strains distribution)  with results  of finite element analyses (FEA)  (ANSYS 11)  for aluminum alloy (AA5652) sheets with  thickness (1.2mm) before heat treatm

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Publication Date
Thu Jun 20 2019
Journal Name
Baghdad Science Journal
The Impact of Agile Methodologies and Cost Management Success Factors: An Empirical Study
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Software cost management is a significant feature of project management. As such, it needs to be employed in a project or line of work. Software cost management is integral to software development failures, which, in turn, cause software failure. Thus, it is imperative that software development professionals develop their cost management skills to deliver successful software projects. The aim of this study is to examine the impact of cost management success factors with project management factors and three agile methodologies – Extreme Programming (XP), Scrum and Kanban methodologies which are used in the Pakistani software industry. To determine the results, the researchers applied quantitative approach through an extensive survey on

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Publication Date
Sun Feb 03 2019
Journal Name
Iraqi Journal Of Physics
Synthesis and study the optical properties of Ge20 Bix Se80-x thin films
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Publication Date
Wed Apr 01 2020
Journal Name
International Journal Of Pharmaceutical Research
Synthesis, Characterization, Study the Toxicity and Anticancer Activity of N,O-Chitosan Derivatives
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Publication Date
Mon Dec 30 2013
Journal Name
Iraqi Journal Of Chemical And Petroleum Engineering
Kinetic Study and Simulation of Oleic Acid Esterification over Prepared NaY Zeolite Catalyst
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Esterification considers the most important reaction in biodiesel production. In this study, oleic acid was used as a suggested feedstock in order to study and simulate production of biodiesel. The batch esterification reaction of oleic acid was carried out at various operating conditions; temperature from 40 to 70 °C, ethanol to oleic acid molar ratio from 3/1 and 6/1 and a reaction time up to 180 min.
The catalyst used was prepared NaY zeolite, which is added to the reaction mixture as 2, 5 and 10 wt.% of oleic acid.
The results show that the optimum conditions, gives 0.81 conversion of oleic acid, were 6/1 molar ratio of ethanol/oleic acid, 5 wt.% NaY relative to initial oleic acid, 70°C and 60 minutes. The activation energy o

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Publication Date
Wed May 10 2023
Journal Name
Journal Of Engineering
EXPERIMENTAL AND NUMERICAL STUDY OF FRICTION STIR SPOT WELDING FOR 2024 ALUMINUM PLATES
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Friction stir spot welding (FSSW) is a relatively new welding process that may have significant advantages compared to the fusion processes as follows joining of conventionally non-fusion weldable alloys, reduced distortion and improved mechanical properties of weldable alloys joints due to the pure solidstate joining of metals. In this paper, a three-dimensional model based on finite element analysis is used to study the thermal history in the spot-welding of aluminum alloy 2024. The model take place the thermomechanical property on the process of the welded metals. The thermal history and the evolution results with numerical model at the measured point in the friction stirred spot weld have a good matching, then the prediction of the t

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