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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
Mon Oct 01 2018
Journal Name
Journal Of Economics And Administrative Sciences
symmetric analysis of multiple variables classified ranked orthogonal polynomials
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MCA has gained a reputation for being a very useful statistical method for determining the association between two or more categorical variables and their graphical description. For performance this method, we must calculate the singular vectors through (SVD). Which is an important primary tool that allows user to construct a low-dimensional space to describe the association between the variables categories. As an alternative procedure to use (SVD), we can use the (BMD) method, which involves using orthogonal polynomials to reflect the structure of ordered categorical responses. When the features of BMD are combined with SVD, the (HD) is formed. The aim of study is to use alternative method of (MCA) that is appropriate with order

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Publication Date
Thu Feb 05 2026
Journal Name
Kerbala Journal Of Pharmaceutical Sciences
Determination of Methionine Via Chemiluminescence-Continuous Flow Injection Analysis
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The research work represent a fast and simple method for the determination of methionine using chemiluminescence for the methionine-sodium hydroxide-luminol for the generation of a chemiluminesecent derivative of luminal. The emission was measured by continuous flow analysis made sample size of 83µL was used.Response versus concentration extended from 0.2-20 mM.L-1 with a percentage linearity of 96.17% or with 99.17% percentage of linearity for the range 0.6-20 mM.L-1. Reaching to a L.O.D. at (S/N=3) for 5 µM.L-1 from the gradual dilution for the minimum concentration in the calibration graph with a repeatability of less than 0.5% (n=10). A comparison was made between the new developed method with the classical method for the spectrophoto

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Publication Date
Fri May 25 2018
Journal Name
Journal Of Physics: Conference Series
Fabrication & Characterization of AIAS/pSi Heterojunction Solar Cell
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Silver Indium Aluminum Selenium AgIn1xAlxSe2 AIAS for x=01 thin films was deposited by thermal evaporation at RT and different︣︢︡ ︠︣1thickness 100 150 and 200 nm on the glass Substrate and p2Si wafer to produce AIAS/p3Si heterojunctionsolarcell4 Structural optical electrical and photovoltaicproperties6 are investigated for the samples XRD analysis reveals that all the deposited AIAS films show polycrystalline structure without any change due to increase of thickness Average diameter and roughness calculated from AFM images shows an increase in its value with increasing thickness The optical absorbance and transmittance for samples are measured using a spectrometer type UV Visible 1800 spectra1photometer to study the energy6gap The

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Publication Date
Tue Mar 01 2022
Journal Name
Journal Of Engineering
Removal of Dye from Synthetic Wastewater by Liquid Membrane
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New technologies have risen into popularity causing the Liquid membrane techniques to evolve over other separation techniques due to its high selectivity and recovery, increased fluxes, and reduced investment and operating cost. This work focuses on extracting Methylene Blue (MB), a cationic dye using a simple BLM separation technique from its aqueous phase. It combines extraction and stripping in a single unit operation. The feed phase was an aqueous solution of MB, the solvent chosen was soybean oil for the liquid/organic membrane phase, and tri-octyl amine acted as a carrier. The strip phase was a hydrochloric acid solution for this study. A two-phase equilibrium study was done to choose the correct solvent, carrier,

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Publication Date
Sun Mar 01 2009
Journal Name
Journal Of Economics And Administrative Sciences
The philosophy of Total Quality Management for the environment
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The Environmental Management System (EMS) is an important foundation for effective control of the organization's outstanding environmental performance. It applies standards for substantive review and provides a structure and a way to apply it in all aspects of th
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Publication Date
Mon Sep 01 2014
Journal Name
Al-khwarizmi Engineering Journal
Heterogeneous Photocatalytic Degradation for Treatment of Oil from Wastewater
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In the present study, advanced oxidation process / heterogeneous photocatalytic process (UV/TiO2/Fenton) system was investigated to the treatment of oily wastewater. The present study was conducted to evaluate the effect of hydrogen peroxide concentration H2O2, initial amount of the iron catalyst Fe+2, pH, temperature, amount of TiO2 and the concentration of oil in the wastewater.  The removal efficiency for the system UV/TiO2/Fenton at optimal conditions and dosage (H2O2 = 400mg/L, Fe+2 = 40mg/L, pH=5, temperature =30oC, TiO2=75mg/L) for 1000mg/L load was found to be 77%.

Aluminum foil cover around the re

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Publication Date
Tue Jul 04 2017
Journal Name
Lublin Studies In Modern Languages And Literature
Wedding Invitation Genre: Communicating Sociocultural Identities of Iraqi Society
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Publication Date
Thu Mar 01 2012
Journal Name
Journal Of Economics And Administrative Sciences
Economic globalization adapts to a new stage of development
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the pursue of social  systems history present to us solid evidence that the collapse of  that systems be caused by either the stagnancy aftermath maturity or unreal intellectual foundation which lead to sudden collapse, while the capitalism can avoided that intellectual damages due to its dynamic system with appropriate  auto adaptation mechanism and use it excellently in the right time.

The globalization had excrete (as one of the capitalism adaptation mechanism) its own targets and its methods in framework of multinationals corporations which consist with capitalism states that employed the international organizations to reconstruction the global economy to serve such targets. So the glob

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Publication Date
Fri Nov 29 2019
Journal Name
Iraqi Journal Of Physics
Behavior of Earth Magnetosphere Radius during Strong Geomagnetic Storms
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Magnetosphere is a region of space surrounding Earth magnetic field, the formation of magnetosphere depends on many parameters such as; surface magnetic field of the planet, an ionized plasma stream (solar wind) and the ionization of the planetary upper atmosphere (ionosphere). The main objective of this research is to find the behavior of Earth's magnetosphere radius (Rmp) with respect to the effect of solar wind kinetic energy density (Usw), Earth surface magnetic field (Bo), and the electron density (Ne) of Earth's ionosphere for three years 2016, 2017 and 2018. Also the study provides the effect of solar activity for the same period during strong geomagnetic storms on the behavior of Rmp. F

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Publication Date
Mon Jan 01 2024
Journal Name
Aip Conference Proceedings
Spectroscopic studies of activated carbon fabricate from potato peel
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