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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 Jul 01 2015
Journal Name
Journal Of Educational And Psychological Researches
The impact of education differentiated strategy to modify the alternative conceptions Geographical concepts when students First grade average
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The aim of this study was to know ( the impact of education differentiated strategy to modify the alternative developments of geographical concepts when students first grade average) .
      To achieve the goal of this study , researcher relied on the experimental design of a partial set , the design is ( the experimental group with a control group of post-test )
.

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Publication Date
Fri Dec 29 2017
Journal Name
Ibn Al-haitham Journal For Pure And Applied Sciences
Efficacy of Some Insect Growth Regulators (IGR) Against Jasmine White Fly Alearoclava Jasimini ( Homoptera: Aleyrodidae) on Citrus Tree
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The efficacy of five insect growth regulators has been tested against white fly larva Alearoclava jasimini on citrus tree orchards. Data from field tl'ia ls con finned that percent mortalities were 43.7, 33.9, 23.7, 20.8 and     12.3  for  Admiral ( I miL)  pyriproxefen, Nomol t  1 5 SC  (!milL) Teflubenzuren , Match 050 EC (  I milL ) Lufenuren , cascade I 0 F.C (

0.9mi/L) flufenoxaron, and Dimiline 10 EC ( I milL)  Difluben- zuron. The result indicated that Admiral and Nomolt have a continuous  effect for one month , so the treatment needs to be repeated for each four weeks. Also, Admiral and Nomolt effect against eggs hatching by 41. 3 % and

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    Publication Date
    Mon Mar 23 2020
    Journal Name
    Journal Of Engineering
    Utilization of Glycerol for Glycerol Carbonate Synthesis via Transesterfication Reaction over Bio-Char Catalyst prepared from reed plant
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    Biodiesel production process was attracted more attention recently due to the surplus quantity of glycerol (G) as a byproduct from the process. Glycerol Utilization must take in to consideration to fix this issue also, to ensure biodiesel industry sustainability. Highly amount of Glycerol converted to more benefit material Glycerol carbonate (GC) was one of the most allurement compound derived from glycerol by transesterification of glycerol with dimethyl carbonate (DMC). Various parameters have highly impact on transesterification was investigated like catalyst loading (1-5) %wt., molar ratio of DMC: glycerol (5:1 – 1:1), reaction time (30 - 150) min and temperature (40 – 80) ᴼC. The Optimum glycerol carbonate yie

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    Publication Date
    Wed Aug 01 2018
    Journal Name
    Journal Of Economics And Administrative Sciences
    (( Technology's role Time driver Activity-based costing at Provide of information for economic units for customer profitability analysis ))
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      The economic units always sought to maintain its market position and Trchinh the technology management and modern methods that will support success factors .vdila about it has become a customer and one profitability analysis of the most practical way benefit of economic units as modern management focus their attention on achieving this satisfaction, as the customers make up the axis of the success of every organization and that there are many government units aiming to profit directs attention to customers and the number of these units increased continuously. The administration used the customer profitability analysis in order to obtain information to assist in making and decision-making process. How to use modern tec

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    Publication Date
    Thu Jun 01 2023
    Journal Name
    International Journal Of Artificial Intelligence (ij-ai)
    Evaluation of massive multiple-input multiple-output communication performance under a proposed improved minimum mean squared error precoding
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    <span lang="EN-US">The fundamental of a downlink massive multiple-input multiple-output (MIMO) energy- issue efficiency strategy is known as minimum mean squared error (MMSE) implementation degrades the performance of a downlink massive MIMO energy-efficiency scheme, so some improvements are adding for this precoding scheme to improve its workthat is called our proposal solution as a proposed improved MMSE precoder (PIMP). The energy efficiency (EE) study has also taken into mind drastically lowering radiated power while maintaining high throughput and minimizing interference issues. We further find the tradeoff between spectral efficiency (SE) and EE although they coincide at the beginning but later their interests become con

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    Publication Date
    Wed Jan 01 2020
    Journal Name
    Journal Of Biotech Research
    Bacteriocin Production by Staphylococcus Epidermidis the Normal Flora of Outer Ear: A Potential Probiotic Against Outer Ear Infections
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    Publication Date
    Mon Oct 01 2018
    Journal Name
    Journal Of Terramechanics
    Interaction of a rigid beam resting on a strong granular layer overlying weak granular soil: Multi-methodological investigations
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    In the geotechnical and terramechanical engineering applications, precise understandings are yet to be established on the off-road structures interacting with complex soil profiles. Several theoretical and experimental approaches have been used to measure the ultimate bearing capacity of the layered soil, but with a significant level of differences depending on the failure mechanisms assumed. Furthermore, local displacement fields in layered soils are not yet studied well. Here, the bearing capacity of a dense sand layer overlying loose sand beneath a rigid beam is studied under the plain-strain condition. The study employs using digital particle image velocimetry (DPIV) and finite element method (FEM) simulations. In the FEM, an experiment

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    Publication Date
    Fri Jan 01 2021
    Journal Name
    Italian Journal Of Pure And Applied Mathematics
    A note on (m, n)-full stability Banach algebra modules relative to an ideal H of Am×n
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    In this paper the concept of (m, n)- fully stable Banach Algebra-module relative to ideal (F − (m, n) − S − B − A-module relative to ideal) is introducing, we study some properties of F − (m, n) − S − B − A-module relative to ideal and another characterization is given

    Publication Date
    Tue May 02 2023
    Journal Name
    Social Science Journal
    An Investigation of Microstructure Analysis for World Health Organizatioan Speeches during Covid-19 Pandemic: Adopted Van Dijk Theory
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    Publication Date
    Tue Aug 27 2024
    Journal Name
    Tem Journal
    Preparing the Electrical Signal Data of the Heart by Performing Segmentation Based on the Neural Network U-Net
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    Research on the automated extraction of essential data from an electrocardiography (ECG) recording has been a significant topic for a long time. The main focus of digital processing processes is to measure fiducial points that determine the beginning and end of the P, QRS, and T waves based on their waveform properties. The presence of unavoidable noise during ECG data collection and inherent physiological differences among individuals make it challenging to accurately identify these reference points, resulting in suboptimal performance. This is done through several primary stages that rely on the idea of preliminary processing of the ECG electrical signal through a set of steps (preparing raw data and converting them into files tha

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