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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
Sat Dec 02 2017
Journal Name
Al-khwarizmi Engineering Journal
e Timoshenko Three-Beams Technique To Estimate The Main Elastic Moduli Of Orthotropic Homogeneous Materials
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 A New developed technique to estimate the necessary six elastic constants of homogeneous laminate of special orthotropic properties are presented in this paper for the first time. The new approach utilizes the elasto-static deflection behavior of composite cantilever beam employing the famous theory of Timoshenko. Three extracted strips of the composite plate are tested for measuring the bending deflection at two locations. Each strip is associated to a preferred principal axis and the deflection is measured in two orthogonal planes of the beam domain. A total of five trails of testing is accomplished and the numerical results of the stiffness coefficients are evaluated correctly under the contribution of the macromechanic

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Publication Date
Tue Mar 01 2022
Journal Name
Iop Conference Series: Earth And Environmental Science
Effluent Quality Assessment Monitoring of Al-Rustamiya Sewage Treatment Plant Using Geographical Information System (GIS)
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Abstract<p>Water quality assessment offers a scientific basis for water resource development and management. This research aims to assessment of Al-Rustamiya sewage treatment plant depending on annually changes and produces maps that declare changes on parameter during a period (2015-2018). Based on prior Government Department Baghdad Environment data which annually feature changes for samples from Northern Rustamiya have been estimated as a working model. Drawn a map of the Diyala River shows annual changes in the characteristics of the Diyala River, based on northern and southern Rustamiya effluent samples, and Diyala River samples. The characteristics that research focused on were biochemical</p> ... Show More
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Publication Date
Mon Aug 01 2016
Journal Name
Journal Of Economics And Administrative Sciences
The effect of managerial Process Reengineering on organizational citizenship Applied research on Electronic Industries Company
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ABSTRACT

The research aims to know the reality of a two examined variables at the organization studied identifying the relationship between managerial processes reengineering and organizational citizenship behavior. The research applied on the Electronic Manufacturing Company encompassing a sample of managers and employees consisted of (100) individuals. A questionnaire is the main instrument for data gathering, which has been included (45) questions as well as personal interviews to support the questionnaire's questions and to achieve greater realism for collecting information.

Answers were analyzed to reach the final results through the use of a number of statistical methods via

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Publication Date
Fri Mar 10 2023
Journal Name
Proceedings Of The Pakistan Academy Of Sciences: B. Life And Environmental Sciences
Characterization of Titanium dioxide (TiO2 ) Nanoparticles Biosynthesized using Leuconostoc spp. Isolated from Cow’s Raw Milk
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Nanotechnology is a continually expanding field for its uses and applications in multiple areas i.e. medicine, science, and engineering. Biosynthesis is straightforward, less-toxicity, and cost-effective technology. TiO2 NPs biosynthesis has attained consideration in recent decades. In this study, probiotic bacteria were isolated from cow’s raw milk samples, and then were identified by using the Vitek2 system; as Leuconostoc spp. included Leuconostoc mesenteroides subsp. mesenteroides (Leu.1), Leuconostoc mesenteroides subsp. cremoris (Leu.4), and Leuconostoc pseudomesenteroides (Leu.14). All Leuconostoc spp. isolates showed an ability for TiO2 NPs bio-production, after being incubated at anaerobic conditions (30 o C/ 24 h) in DeM

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Publication Date
Wed Dec 13 2023
Journal Name
Iraqi Journal Of Architecture And Planning
Geospatial Techniques for Preparing the Requirements of 3D Modeling for Smart City Planning- Review paper
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Developing smart city planning requires integrating various techniques, including geospatial techniques, building information models (BIM), information and communication technology (ICT), and artificial intelligence, for instance, three-dimensional (3D) building models, in enabling smart city applications. This study aims to comprehensively analyze the role and significance of geospatial techniques in smart city planning and implementation. The literature review encompasses (74) studies from diverse databases, examining relevant solutions and prototypes related to smart city planning. The focus highlights the requirements and preparation of geospatial techniques to support the transition to a smart city. The paper explores various aspects,

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Publication Date
Fri Jan 01 2021
Journal Name
Desalination And Water Treatment
Electrosorption of cadmium ions from the aqueous solution by a MnO2/carbon fiber composite electrode
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The nanostructured MnO2 /carbon fiber (CF) composite electrode was prepared using the anodic electrodeposition process. The crystal structure and morphology of MnO2 particles were determined with X-ray diffraction and field-emission scanning electron microscopy. The electrosorptive properties of the prepared electrode were investigated in the removal of cadmium ions from aqueous solution, and the effect of pH, cell voltage, and ionic strength was optimized and modeled using the response surface methodology combined with Box–Behnken design. The results confirm that the optimum conditions to remove Cd(II) ions were: pH of 6.03, a voltage of 2.77 V, and NaCl concentration of 3 g/L. The experimental results showed a good fit for the Freundli

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Publication Date
Sat Jun 01 2013
Journal Name
Alustath Journal
The Effect of Proposed Teaching Listening Strategies Programme on Iraqi EFL University Students Listening Comprehension
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Listening comprehension of Iraqi EFL college students are not given time for practice, and incorporate in the programme of the Department of English, therefore, students are not well-prepared to comprehend the spoken language also the Iraqi EFL College students are deficient in comprehending the spoken English. So, listening strategies require a larger amount of consistent practice. The present study aims at finding out the effect of teaching the proposed listening strategies programme on EFL university students' listening comprehension. The sample consists of 104 of 1st year college students at the Department of English Language, College of Education Ibn-Rushed for Humanities. The programme deals with the following strategies: summrazing-n

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Publication Date
Wed Dec 12 2018
Journal Name
Iop Conference Series: Materials Science And Engineering
Extraction of Essential Oil from Iraqi<i>Eucalyptus Camadulensis</i>Leaves by Water Distillation Methods
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The extraction of Eucalyptus oil from Iraqi Eucalyptus Camadulensis leaves was studded using water distillation methods. The amount of Eucalyptus oil has been determined in a variety of extraction temperature and agitation speed. The effect of water to Eucalyptus leaves (solvent to solid) ratio and particle size of Eucalyptus leaves has been studied in order to evaluate the amount of Eucalyptus oil. The optimum experimental condition for the Eucalyptus oil extraction was established as follows: 100˚C extraction temperature, 200 rpm agitation speed; 0.5 cm leave particle size and 6:1 ml: g amount of water to eucalyptus leaves Ratio.

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Publication Date
Wed Apr 05 2017
Journal Name
Journal Of Agriculture And Veterinary Science
Tillage Appearance Device Test When Used Mold Board Plow Under Difference of a Variables Condition
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Tillage appearance device is mechanical, electric-electronic design, getting Patent from the Central Organization for Standardization and Quality Control – Industrial Property Department - Ministry of Planning – The Republic of IRAQ under number Patent 3876 in 20 / 4 / 2014, calculates the number of clods per area by Tillage appearance device, This is done through the generation electrical impulses are sent to the controlled accurate calculates number clods required space and shows the result on the screen in order to see the tillage view per area. Three factor used in these experiment, first factor represents forward speed of tractor three levels (3.5, 4.5, and 5.5 km/h), second factor represent soil moisture content at two levels (14

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Publication Date
Tue Jun 01 2021
Journal Name
Iop Conference Series: Earth And Environmental Science
Treatment of Al-Muthanna Petroleum Refinery Wastewater by Electrocoagulation Using a Tubular batch Electrochemical Reactor
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Abstract<p>An electrocoagulation process has been used to eliminate the chemical oxygen demand (COD) from wastewaters discharged from the Al-Muthanna petroleum refinery plant. In this process, a circular aluminum bar was used as a sacrificial anode, and hallow cylinder made from stainless steel was used as a cathode in a tubular batch electrochemical Reactor. Impacts of the operating factors like current density (5-25mAcm<sup>-2</sup>), NaCl addition at concentrations (0-2g/l), and pH at values (3-11) on the COD removal efficiency were studied.</p><p>Results revealed that the increase in current density increases the COD removal efficiency, whereas an increase</p> ... Show More
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