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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
Tue Nov 15 2022
Journal Name
Association Of Arab Universities Journal Of Engineering Sciences
A-mechanical properties of engineered cementitious composite concrete produced from Portland limestone cement
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Conventional concretes are almost unbending, and even a small amount of strain potential leaves them brittle. This lack of bendability is a major source of strain loss, and it has been the main goal behind the development of bendable concrete, often known with engineered ce ment composites, or ECC. This form of concrete has a lot more flexibility than regular concrete. Micromechanical polymer fibers are used to strengthen ECC. In most cases, ECC uses a 2% amount of thin, separated fibers. As a result, bendable concrete deforms but unlike traditional concrete, it does not crack. This study aims to include this kind of concrete, bendable concrete, which can be used to solve concrete problems. Karasta (CK) and Tasluja (CT) Portland Lime

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Publication Date
Sat Nov 30 2024
Journal Name
Iraqi Journal Of Science
Admissible Classes of Seven-Parameter Mittag-Leffler Operatorwith Third-Order Differential Subordination Properties
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The main purpose of this paper, is to characterize new admissible classes of linear operator in terms of seven-parameter Mittag-Leffler function, and discuss sufficient conditions in order to achieve certain third-order differential subordination and superordination results. In addition, some linked sandwich theorems involving these classes had been obtained.  

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Publication Date
Sun Dec 21 2025
Journal Name
Journal Of Physical Education
Standard Levels of Modern Administration for the Iraqi Central Olympic Committee's Olympic Federations
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The problem of the research lies in the lack of standard levels for modern administration as a guide for evaluating weaknesses and strengths as well as finding solutions. The aim of the research lies in identifying standard levels for modern administration in Iraqi central Olympic committee and international federations. The subjects were (24) Olympic committee' federations. All procedures were standardized to fit our modern administration work. The data was collected and treated using proper statistical operations. The researcher concluded standard levels for modern administration in international federation of the Iraqi Olympic committee, in addition to that he concluded that most administrations levels ranged within four levels (good, fa

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Publication Date
Sun Jul 09 2023
Journal Name
Journal Of Engineering
Two-Phase Partitioning Bioreactor for the Treatment of Crude Oil- Contaminated Aqueous Solution
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A new application of a combined solvent extraction and two-phase biodegradation processes using two-liquid phase partitioning bioreactor (TLPPB) technique was proposed and developed to enhance the cleanup of high concentration of crude oil from aqueous phase using acclimated mixed culture in an anaerobic environment. Silicone oil was used as the organic extractive phase for being a water-immiscible, biocompatible and non-biodegradable. Acclimation, cell growth of mixed cultures, and biodegradation of crude oil in aqueous samples were experimentally studied at 30±2ºC. Anaerobic biodegradation of crude oil was examined at four different initial concentrations of crude oil including 500, 1000, 2000, and 5000 mg/L. Complete removal of crud

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Publication Date
Thu May 31 2012
Journal Name
Al-khwarizmi Engineering Journal
Restrained Edges Effect on the Dynamics of Thermoelastic Plates under Different End Conditions
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Frequency equations for rectangular plate model with and without the thermoelastic effect for the cases are: all edges are simply supported, all edges are clamped and two opposite edges are clamped others are simply supported.   These were obtained through direct method for simply supported ends using Hamilton’s principle with minimizing Ritz method to total energy (strain and kinetic) for the rest of the boundary conditions. The effect of restraining edges on the frequency and mode shape has been considered. Distributions temperatures have been considered as a uniform temperature the effect of developed thermal stresses due to restrictions of ends conditions on vibration characteristics   of a plate with different

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Publication Date
Thu Oct 31 2013
Journal Name
Al-khwarizmi Engineering Journal
Aeroelastic Behavior of a Wind Turbine Blade by a Fluid -Structure Interaction Analysis
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In this paper, a numerical model for fluid-structure interaction (FSI) analysis is developed for investigating the aeroelastic response of a single wind turbine blade. The Blade Element Momentum (BEM) theory was adopted to calculate the aerodynamic forces considering the effects of wind shear and tower shadow. The wind turbine blade was modeled as a rotating cantilever beam discretized using Finite Element Method (FEM) to analyze the deformation and vibration of the blade. The aeroelastic response of the blade was obtained by coupling these aerodynamic and structural models using a coupled BEM-FEM program written in MATLAB. The governing FSI equations of motion are iteratively calculated at each time step, through exchanging data between

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Publication Date
Tue Oct 08 2002
Journal Name
Iraqi Journal Of Laser
Cross-focusing Effect of Two Intense Laser Beams on Electron Plasma Wave Excitation
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This paper presents the effect of relativistic and ponderomotive nonlinearity on cross-focusing of two intense laser beams in a collisionless and unmagnetized plasma. It should be noted here that while considering the self-focusing due to relativistic electron mass variation, the electron ponderomotive density depression in the channel may also be important. Therefore/these two nonlinearties may simultaneously affect the self-focusing process. These nonlinearities depend not only on the intensity of one laser but also on the second laser. Therefore, one laser beam affects the dynamics of the second beam and hence the process of cross-focusing takes place. The electric field amplitude of the excited electron plasma wave (EPW) has been cal

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Publication Date
Sun Jun 30 2024
Journal Name
Malaysian Journal Of Science
SIMPLEX OPTIMIZATION FOR THE SPECTROPHOTOMETRIC DETERMINATION OF AZITHROMYCIN DRUG VIA ION-PAIR FORMATION
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A spectrophotometric determination of azithromycin was optimized using the simplex model. The approach has been proven to be accurate and sensitive. The analyte has been reacted with bromothymol blue (BTB) to form a colored ion pair which has been extracted in chloroform in a buffer medium of pH=4 of potassium phthalate. The extracted colored product was assayed at 415 nm and exhibited a linear quantification range over (1 - 20) g/ml. The excipients did not exhibit any interferences with the proposed approach for assaying azithromycin in pharmaceutical formulations.

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Scopus
Publication Date
Wed Dec 01 2010
Journal Name
Al-khwarizmi Engineering Journal
The Biosorption of Cr (VI) From Aqueous Solution Using Date Palm Fibers (Leef)
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The ability of Cr (VI) removal from aqueous solution using date palm fibers (leef) was investigated .The effects of pH, contact time, sorbets concentration and initial  metal ions concentration on the biosorption were investigated.

The residual concentration of Cr (VI) in solution was determined colorimetrically using spectrophotometer at wave length 540 nm .The biosorption was pH-dependent, the optimum pH was 7 and adsorption isotherms obtained fitted well with Langmuir isotherms .The Langmuir equation obtained was Ce/Cs = 79.99 Ce-77.39, the correlation factor was 0.908.These results indicate that date palm fibers (leef) has a potential effect for the uptake of Cr (VI) from industrial waste water.

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Publication Date
Mon Jul 31 2023
Journal Name
Pakistan Heart Journal
The Effects of Planned Program on Nurses' Practices for Intramuscular Injection Among Pediatric
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