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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 Feb 20 2019
Journal Name
Iraqi Journal Of Physics
The measurements of neutron Fermi Age for selected Nuclear Reactor shielding materials using the Indium foil technique
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The Neutron Fermi Age, t, and the neutron slowing down density,   q (r, t) , have been measured for some materials such as Graphite and Iron by using gamma spectrometry system UCS-30 with NaI (Tl) detector. This technique was applied for Graphite and Iron materials by using Indium foils covered by Cadmium and the measurements done at the Indium resonance of 1.46 eV. These materials are exposed to a plane 241Am/Be neutron source with recent activity 38 mCi. The measurements of the Fermi Age were found to be t = 297 ± 21 cm2 for Graphite, t = 400 ± 28 cm2 for Iron. Neutron slowing down density was also calculated depending on the recent experimental t value and distance.

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Publication Date
Sun Sep 02 2012
Journal Name
Baghdad Science Journal
Evaluation of bread wheat Triticum aestivum L. callus genotypes for water stress tolerance using Polyethylene Glycol (PEG)
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A fixed callus weight of 150 mg was induced from immature embryos of three bread wheat Triticum aestivum L. genotypes (Tamos 2, El-izz and Mutant 1) cultured on nutrient medium {MS) containing Polyethylene glycol (PEG-6000) supplemented with concentrations (0.0, 3.0, 6.0, 9.0 or 12.0%) to evaluate their tolerance to water stress. Cultures were incubated in darkness at temperature of 25?1 ?C. Callus fresh and dry weights were recorded and soluble Carbohydrate and the amino acid Proline concentrations were determined. Results showed that there were significant differences in studied parameters among bread wheat genotypes of which Tamos 2 was higher in callus average fresh and dry weights which gave 353.33 and 38.46 mg/cultured tube respecti

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Publication Date
Mon Jan 01 2024
Journal Name
Ieee Access
A Direct Solution Scheme for Wide-Angle Electromagnetic Scattering Problems Using Compressive Sensing-Based Method of Moments
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Publication Date
Sat Apr 30 2022
Journal Name
Kufa Journal Of Engineering
Numerical Analysis for the Response of Skirt Circular Shallow Footing Resting on Sandy Soil under vertical loads
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Publication Date
Tue Jun 21 2022
Journal Name
Peerj Computer Science
Performance evaluation of frequency division duplex (FDD) massive multiple input multiple output (MIMO) under different correlation models
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Massive multiple-input multiple-output (massive-MIMO) is considered as the key technology to meet the huge demands of data rates in the future wireless communications networks. However, for massive-MIMO systems to realize their maximum potential gain, sufficiently accurate downlink (DL) channel state information (CSI) with low overhead to meet the short coherence time (CT) is required. Therefore, this article aims to overcome the technical challenge of DL CSI estimation in a frequency-division-duplex (FDD) massive-MIMO with short CT considering five different physical correlation models. To this end, the statistical structure of the massive-MIMO channel, which is captured by the physical correlation is exploited to find sufficiently

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Publication Date
Thu Jul 20 2023
Journal Name
Ibn Al-haitham Journal For Pure And Applied Sciences
Bayesian Approach for estimating the unknown Scale parameter of Erlang Distribution Based on General Entropy Loss Function
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We are used Bayes estimators for unknown scale parameter  when shape Parameter  is known of Erlang distribution. Assuming different informative priors for unknown scale  parameter. We derived The posterior density with posterior mean and posterior variance using different informative priors for unknown scale parameter  which are the inverse exponential distribution, the inverse chi-square distribution, the inverse Gamma distribution, and the standard Levy distribution as prior. And we derived Bayes estimators based on the general entropy loss function (GELF) is used the Simulation method to obtain the results. we generated different cases for the parameters of the Erlang model, for different sample sizes. The estimates have been comp

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Publication Date
Mon Sep 01 2014
Journal Name
Al-khwarizmi Engineering Journal
Comparison of Fatigue Life Behavior between Two Different Composite Materials Subjected to Shot Peening at Different Times
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This paper investigated the fatigue life behavior of two composite materials subjected to different times of shot peening (2, 4 and 6 min).The first material prepared from unsaturated polyester with E-glass reinforcement by 33% volume fraction. While, the second one was prepared from unsaturated polyester with aluminum powder by2.5% volume fraction. The experimental results showed that the improvement in endurance limit was obtained (for the first material) at 2, 4 and 6 min shot peening times where the percentage of maximum improvement was 25% at shot peening time of 6 min. While, the endurance limit of the second material decreased at shot peening times of 2, 4 and 6 min where the percentage of maximum reduction was 29 % at shot peenin

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Publication Date
Fri Dec 01 2023
Journal Name
Al-khwarizmi Engineering Journal
Development of an ANN Model for RGB Color Classification using the Dataset Extracted from a Fabricated Colorimeter
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Codes of red, green, and blue data (RGB) extracted from a lab-fabricated colorimeter device were used to build a proposed classifier with the objective of classifying colors of objects based on defined categories of fundamental colors. Primary, secondary, and tertiary colors namely red, green, orange, yellow, pink, purple, blue, brown, grey, white, and black, were employed in machine learning (ML) by applying an artificial neural network (ANN) algorithm using Python. The classifier, which was based on the ANN algorithm, required a definition of the mentioned eleven colors in the form of RGB codes in order to acquire the capability of classification. The software's capacity to forecast the color of the code that belongs to an ob

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Publication Date
Fri Mar 20 2020
Journal Name
Journal Of Xi'an University Of Architecture & Technology
Academic Laboratory Skills For Chemistry Students at the College of Education For Pure Sciences -Ibn Al Haitham
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The current research aims to find out the extent to which students of the Faculty of Education for Pure Sciences\/Ibn al-Haitham have owned laboratory academic skills, the researcher adopted a descriptive research approach to conform to the goal of the research, the research sample the consisted of 140 students from the Department of Chemistry Phase II, The research tool, which consisted of a measure of laboratory academic skills, which consisted of seven skills and consisted of 28 paragraphs (four paragraphs per field), was prepared and the pent-up scale was chosen because the selected sample were university students, and the results showed the ownership of students' skills of laboratory academic skills other than skill The use of the libr

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Publication Date
Wed Jul 11 2018
Journal Name
دراسات تربوية
Understanding the nature of the scientific endeavor among chemistry teachers according to the Educational Reform Project 2061
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