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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 Feb 01 2026
Journal Name
Materials Today Communications
Tuning radiation attenuation performance of W-substituted nano-BiNb₁₋ₓWₓO₄ ceramics: A Monte Carlo simulation approach
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Publication Date
Sun Sep 01 2019
Journal Name
Journal Of Materials Research And Technology
The effect of laser pulse energy on ZnO nanoparticles formation by liquid phase pulsed laser ablation
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Zinc Oxide nanoparticles were prepared using pulsed laser ablation process from a pure zinc metal placed inside a liquid environment. The latter is composed of acetyltrimethylammonium bromide (CTAB) of 10−3 molarity and distilled water. A Ti:Sapphire laser of 800 nm wavelength, 1 kHz pulse repetition rate, 130 fs pulse duration is used at three values of pulse energies of 0.05 mJ, 1.11 mJ and 1.15 mJ. The evaluation of the optical properties for the obtained suspension was applied through ultraviolet–visible absorption spectroscopy test (UV/VIS). The result showed peak wavelengths at 210 nm, 211 nm and 213 nm for the three used pulse energies 0.05 mJ, 1.11 mJ and 1.15 mJ respectively. This indicates a blue shift,

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Publication Date
Wed Jun 21 2023
Journal Name
Bionanoscience
Evaluation the Antimicrobial Action of Kiwifruit Zinc Oxide Nanoparticles Against Staphylococcus aureus Isolated from Cosmetics Tools
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Publication Date
Mon Apr 01 2024
Journal Name
South African Journal Of Chemical Engineering
Removal of COD from petroleum refinery wastewater by adsorption using activated carbon derived from avocado plant
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Publication Date
Sat Dec 20 2025
Journal Name
Bulletin Of The Iraq Natural History Museum
DNA BARCODING OF NORTH AFRICAN CATFISH CLARIAS GARIEPINUS (BURCHELL, 1822) (SILURIFORMES, CLARIIDAE) FROM TIGRIS RIVER, IRAQ
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The conservation for biodiversity in Iraqi freshwater environments is important to protecting native species from the environmental impacts of alien species. Clarias gariepinus (Burchell, 1822) (Siluriformes, Clariidae) has been recognized as an alien species in Iraqi water bodies. This study aims to use molecular DNA to identify this catfish and trace its origins using. The DNA sequences of C. gariepinus were done using the mitochondrial DNA cytochrome c oxidase subunit 1 (COI) gene, and a specific primer set. The polymerase chain reaction (PCR) amplification was used to align the COI gene as a barcoding marker. After analysis, the sequences were compared with sequences in the National Center for Biology Information (NCBI) database

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Publication Date
Tue Apr 01 2025
Journal Name
Inorganic Chemistry Communications
Rapid sonochemical synthesis of Fe3O4@AC from waste rubber tires to use for azo dye removal
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Publication Date
Thu Dec 01 2022
Journal Name
Baghdad Science Journal
The Approximation of Weighted Hölder Functions by Fourier-Jacobi Polynomials to the Singular Sturm-Liouville Operator
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      In this work, a weighted H lder function that approximates a Jacobi polynomial which solves the second order singular Sturm-Liouville equation is discussed. This is generally equivalent to the Jacobean translations and the moduli of smoothness. This paper aims to focus on improving methods of approximation and finding the upper and lower estimates for the degree of approximation in weighted H lder spaces by modifying the modulus of continuity and smoothness. Moreover, some properties for the moduli of smoothness with direct and inverse results are considered.

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Publication Date
Wed Jun 01 2016
Journal Name
Ieee Transactions On Neural Systems And Rehabilitation Engineering
Improving the Performance Against Force Variation of EMG Controlled Multifunctional Upper-Limb Prostheses for Transradial Amputees
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Publication Date
Sat Sep 15 2018
Journal Name
Journal Of Baghdad College Of Dentistry
Impact of Glycated Haemoglobin on salivary glucose among type 1 diabetic mellitus patients aged 18-22 years
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Background: Diabetes mellitus consists of a group of diseases characterized by abnormally high blood glucose levels. Glycated haemoglobin (HbA1c) is a form of haemoglobin used to identify the average concentration of plasma glucose over prolonged periods of time. It is formed in a non-enzymatic pathway by normal exposure of hemoglobin to high levels of plasma glucose, The main alterations observed in the saliva of Type 1 diabetic patients are hyposalivation and alteration in its composition, particularly those related to the levels of glucose. The aim of the present study was to assess the effect of Glycated haemoglobin level on the level of salivary glucose which may have an effect on oral health condition. Materials and methods

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Publication Date
Sun Sep 04 2011
Journal Name
Baghdad Science Journal
A Mathematical Approach for Computing the Linear Equivalence of a Periodic Key-Stream Sequence Using Fourier Transform
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A mathematical method with a new algorithm with the aid of Matlab language is proposed to compute the linear equivalence (or the recursion length) of the pseudo-random key-stream periodic sequences using Fourier transform. The proposed method enables the computation of the linear equivalence to determine the degree of the complexity of any binary or real periodic sequences produced from linear or nonlinear key-stream generators. The procedure can be used with comparatively greater computational ease and efficiency. The results of this algorithm are compared with Berlekamp-Massey (BM) method and good results are obtained where the results of the Fourier transform are more accurate than those of (BM) method for computing the linear equivalenc

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