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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 Aug 25 2019
Journal Name
Civil Engineering Journal
Optimum Efficiency of PV Panel Using Genetic Algorithms to Touch Proximate Zero Energy House (NZEH)
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By optimizing the efficiency of a modular simulation model of the PV module structure by genetic algorithm, under several weather conditions, as a portion of recognizing the ideal plan of a Near Zero Energy Household (NZEH), an ideal life cycle cost can be performed. The optimum design from combinations of NZEH-variable designs, are construction positioning, window-to-wall proportion, and glazing categories, which will help maximize the energy created by photovoltaic panels. Comprehensive simulation technique and modeling are utilized in the solar module I-V and for P-V output power. Both of them are constructed on the famous five-parameter model.  In addition, the efficiency of the PV panel is established by the genetic algorithm

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Publication Date
Mon Mar 01 2021
Journal Name
Energy Ecological Environment
Removal of pathogenic bacteria from synthetic contaminated water using packed bed silver nanoparticle-coated substrates
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In this study, a packed bed was used to remove pathogenic bacteria from synthetic contaminated water. Two types of packing material substrates, sand and zeolite, were used. These substrates were coated with silver nanoparticles (AgNPs), which were prepared by decomposition of Ag ions from AgNO3 solution. The prepared coated packings were characterized using scanning electron microscopy, energy-dispersive X-ray spectroscopy and transmission electron microscopy. The packed column consisted of a PVC cylinder of 2 cm diameter and 20 cm in length. The column was packed with silver nanoparticlecoated substrates (sand or zeolite) at a depth of 10 cm. Four types of bacteria were studied: Escherichia coli, Shigella dysenteriae, Pseudomonas aerugi

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Publication Date
Sun Jan 01 2023
Journal Name
International Conference On Scientific Research & Innovation (icsri 2022)
Investigating the capability of MCM-41 nanoparticle for COD removal from Iraqi petroleum refinery wastewater
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Publication Date
Tue Dec 08 2020
Journal Name
Acs Infectious Diseases
Antileishmanial Chemotherapy through Clemastine Fumarate Mediated Inhibition of the <i>Leishmania</i> Inositol Phosphorylceramide Synthase
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Publication Date
Sun Mar 17 2019
Journal Name
Baghdad Science Journal
Faber Polynomial Coefficient Estimates for Subclass of Analytic Bi-Bazilevic Functions Defined by Differential Operator
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In this work,  an explicit formula for a class of Bi-Bazilevic univalent functions involving differential operator is given, as well as the determination of upper bounds for the general Taylor-Maclaurin coefficient of a functions belong to this class, are established Faber polynomials are used as a coordinated system to study the geometry of the manifold of coefficients for these functions. Also determining bounds for the first two coefficients of such functions.

         In certain cases, our initial estimates improve some of the coefficient bounds and link them to earlier thoughtful results that are published earlier.

 

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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
Sun Mar 01 2020
Journal Name
International Journal For Light And Electron Optics
Optical properties of Ag-doped nickel oxide thin films prepared by pulsed-laser deposition technique
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In this work, pure and Ag-doped nickel oxide (NiO) thin films were deposited on glass substrates with different dopant concentrations (0.1, 0.2, 0.3 and 0.4 wt.%) by pulsed-laser deposition (PLD) technique at room temperature. These films were annealed at temperature of 450 °C. The structural and optical properties of the prepared thin films were studied. It was found that annealing process has lead to increase the transmittance of the deposited films. Also, the transmittance was found to increase with doping concentration of silver in the deposited NiO films. The optical energy gap was decreased from 3.5 to 3.2 eV as the doping concentration was increased to 0.4 %.

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Publication Date
Thu Mar 09 2017
Journal Name
Ibn Al-haitham Journal For Pure And Applied Sciences
Increase the Intelligibility of Multispectral Image Using Pan-Sharpening Techniques for Many Remotely Sensed Images
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 Pan sharpening (fusion image) is the procedure of merging suitable information from two or more images into a single image. The image fusion techniques allow the combination of different information sources to improve the quality of image and increase its utility for a particular application. In this research, six pan-sharpening method have been implemented between the panchromatic and multispectral images, these methods include Ehlers, color normalize, Gram-Schmidt, local mean and variance matching, Daubechies of rank two and Symlets of rank four  wavelet transform. Two images captured by two different sensors such as landsat-8 and world view-2 have been adopted to achieve the fusion purpose. Different fidelity metric like MS

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Publication Date
Fri Aug 18 2023
Journal Name
Asia-pacific Journal Of Chemical Engineering
Facile preparation of dual functions zeolite‐carbon composite for zinc ion removal from aqueous solutions
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Abstract<p>The cost‐effective dual functions zeolite‐carbon composite (DFZCC) was prepared using an eco‐friendly substrate prepared from bio‐waste and an organic adhesive at intermediate conditions. The green synthesis method used in this study ensures that chemically harmless compounds are used to obtain a homogeneous distribution of zeolite over porous carbon. The greenly prepared dual‐function composite was extensively characterized using Fourier transform infrared, X‐ray diffraction, thermogravimetric analysis, N<sub>2</sub> adsorption/desorption isotherms, field emission scanning electron microscope, dispersive analysis by X‐ray, and point of zero charges. DFZCC had a surface area o</p> ... Show More
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Publication Date
Mon May 15 2017
Journal Name
Ibn Al-haitham Journal For Pure And Applied Sciences
Open Newton Contes Formula for Solving Linear Voltera Integro-Differential Equation of the First Order
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  In this work, some of numerical methods for solving first order linear Volterra IntegroDifferential Equations are presented.      The numerical solution of these equations is obtained by using Open Newton Cotes formula.      The Open Newton Cotes formula is applied to find the optimum solution for this equation.      The computer program is written in (MATLAB) language (version 6)

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