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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
Sun Jan 01 2023
Journal Name
International Journal Of Humanities And Social Sciences/ Rimak
AN EMPIRICAL ANALYSIS OF EDUCATIONAL RESEARCH BASED ON CRITICAL DISCOURSE ANALYSIS
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APDBN Rashid, International Journal of Humanities and Social Sciences/ RIMAK, 2023

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Publication Date
Tue Jan 01 2019
Journal Name
Technologies And Materials For Renewable Energy, Environment And Sustainability: Tmrees19gr
Characteristics measurement of Baghdad University radio telescope for hydrogen emission line
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The aim of this paper is to measure the characteristics properties of 3 m radio telescope that installed inside Baghdad University campus. The measurements of this study cover some of the fundamental parameters at 1.42 GHz. These parameters concentrated principally on, the system noise temperature, signal to noise ratio and sensitivity, half power beam width, aperture efficiency, and effective area. These parameters are estimated via different radio sources observation like Cas-A, full moon, sky background, and solar drift scan observations. From the results of these observations, these parameters are found to be approximately 64 K, 1.2, 0.9 Jansky, 3.7°, 0.54, and 3.8 m2 respectively. The parameters values have vital affect to quantitativ

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Publication Date
Thu Mar 09 2023
Journal Name
Coatings
Nondestructive Evaluation of Fiber-Reinforced Polymer Using Microwave Techniques: A Review
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Carbon-fiber-reinforced polymer (CFRP) is widely acknowledged as a leading advanced material structure, offering superior properties compared to traditional materials, and has found diverse applications in several industrial sectors, such as that of automobiles, aircrafts, and power plants. However, the production of CFRP composites is prone to fabrication problems, leading to structural defects arising from cycling and aging processes. Identifying these defects at an early stage is crucial to prevent service issues that could result in catastrophic failures. Hence, routine inspection and maintenance are crucial to prevent system collapse. To achieve this objective, conventional nondestructive testing (NDT) methods are utilized to i

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Publication Date
Tue Sep 06 2022
Journal Name
Methods And Objects Of Chemical Analysis
Spectrophotometric Analysis of Quaternary Drug Mixtures using Artificial Neural network model
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A Novel artificial neural network (ANN) model was constructed for calibration of a multivariate model for simultaneously quantitative analysis of the quaternary mixture composed of carbamazepine, carvedilol, diazepam, and furosemide. An eighty-four mixing formula where prepared and analyzed spectrophotometrically. Each analyte was formulated in six samples at different concentrations thus twenty four samples for the four analytes were tested. A neural network of 10 hidden neurons was capable to fit data 100%. The suggested model can be applied for the quantitative chemical analysis for the proposed quaternary mixture.

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Publication Date
Sun Mar 01 2020
Journal Name
Iop Conference Series: Materials Science And Engineering
The Behavior of Scouring Around Multiple Bridge Piers Having Different Shapes
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Abstract<p>In this research, a numerical simulation was conducted to study the behavior of the scouring pattern and the effect of spacing between bridge piers at specified hydraulic conditions such as velocity, depth of flow, and the sediment effective diameter. Moreover, the cross-section shape of piers and their effect on the scouring depth around bridge piers was studied, using Computational Fluid Dynamics (CFD), ANSYS (Fluent) software. A comparison of the simulation results obtained with previous laboratory investigations was done to verify the validity of the numerical model. Generally, the scour pattern using the CFD software gave good agreement with the experimental study. A reversed pro</p> ... Show More
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Publication Date
Mon Nov 01 2010
Journal Name
Iraqi Journal Of Physics
Calculation the mass attenuation coefficient of beta-particles through Polyvinyl chloride
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The mass attenuation coefficient for beta particles through pure Polyvinyl chloride (PVC) and flax fibers- reinforced PVC composite were investigated as a function of the absorber thickness and the absorber to source distance. The beta particles mass attenuation coefficients were obtained using a NaI(Tl) energy selective scintillation counter with 90Sr/ 90Y beta source having an energy range from (0.546-2.275) MeV. Pure PVC polymer samples were prepared by compacting the PVC powder in a mould at high pressure (10bar) and temperature about 140°C for 30 minutes. A hot press system was used for this process. The experimentally obtained values of mass attenuation coefficients for 90Sr and 90Y were found to be 7.72 cm2.g-1and 0.842 cm2.g-1 r

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Publication Date
Mon Sep 26 2022
Journal Name
Journal Of Advanced Research In Hr And Organizational Management
Entrepreneurial Performance of the Organization According to the Approved Training Strategy
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The research aims to determine the role of the training strategy with its dimensions of (strategic analysis, formulation of training strategy, implementation of training strategy, evaluation) in the pioneering performance of the organization with its dimensions of (pre-planning , renewal and modernization, efficiency, effectiveness). Important and modern in pioneering performance and training strategy, and in recognition of the importance of the subject and the expected results of the surveyed banks, an analysis was made of the data obtained through field visits in addition to the questionnaire and interviews ,and the most prominent results that were reached were taking the research sample into consideration all the requirements of the trai

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Publication Date
Thu Dec 01 2022
Journal Name
Iraqi Journal Of Physics
Numerical Simulation for Cylindrical Electrostatic Precipitator: Effect of the Applied Voltage
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Coaxial (wire-cylinder) electrodes arrangements are widely used for electrostatic deposition of dust particles in flue gases, when a high voltage is applied to electrodes immersed in air and provide a strongly non-uniform electric field. The efficiency of electrostatic filters mainly depends on the value of the applied voltage and the distribution of the electric field. In this work, a two-dimensional computer simulation was constructed to study the effect of different applied voltages (20, 22, 25, 26, 28, 30 kV) on the inner electrode and their effect on the efficiency of the electrostatic precipitator. Finite Element Method (FEM) and COMSOL Multiphysics software were used to simulate the cross section of a wire cylinder. The results sh

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Publication Date
Mon Sep 14 2020
Journal Name
British Journal Of Neurosurgery
Head injuries caused by the ritual of ‘Tatbir’: a neurosurgical perspective
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Publication Date
Sun Jun 18 2023
Journal Name
International Journal Of Development In Social Sciences And Humanities
A CRITICAL DISCOURSE ANALYSIS OF SELECTED POLITICAL SPEECH ON ONLINE EDUCATION
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PDBN Rashid, International Journal of Development in Social Sciences and Humanities, 2023

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