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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
Wed Apr 30 2025
Journal Name
Iraqi Journal Of Science
Calculating the Variation of the Universal Parameter (Variable) Using Kepler's Equation for Different Orbits
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Stumpff functions are an infinite series that depends on the value of z. This value results from multiplying the reciprocal semi-major axis with a universal anomaly. The purpose from those functions is to calculate the variation of the universal parameter (variable) using Kepler's equation for different orbits. In this paper, each range for the reciprocal of the semi-major axis, universal anomaly, and z is calculated in order to study the behavior of Stumpff functions C(z) and S(z). The results showed that when z grew, Stumpff functions for hyperbola, parabola, and elliptical orbits were also growing. They intersected and had a tendency towards zero for both hyperbola and parabola orbits, but for elliptical orbits, Stumpff functions

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Publication Date
Fri Dec 01 2023
Journal Name
Political Sciences Journal
Exploring the Effects of European Union Conditionality Language on European Mediterranean Human Rights Dialogue
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Since more than a decade, human rights dialogue in the European Mediterranean Region has been marked by a number of tensions. Although a number of factors contribute to such disputes, the effect of human rights conditionality, which ties EU economic cooperation progression with partner countries human rights advancement, on the dialogue has not been studied. Understanding the aspects, impacts, and effects of conditionality on Euro-Med relations is crucial for furthering dialogue. Yet this variable has been almost entirely neglected in academic and policy research. The research concludes several direct and indirect impacts of conditionality on human rights dialogue using a mixed methodology approach. Direct effects are reflected in the wi

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Publication Date
Wed Dec 01 2021
Journal Name
Iraqi Journal Of Physics
Optical, Structural, Morphological Properties of Chromium (III) Oxide Nanostructure Synthesized Using Spray Pyrolysis Technique
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Nanostructure of chromium oxide (Cr2O3-NPs) with rhombohedral structure were successfully prepared by spray pyrolysis technique using Aqueous solution of Chromium (III) chloride CrCl3 as solution. The films were deposited on glass substrates heated to 450°C using X-ray diffraction (XRD) shows the nature of polycrystalline samples. The calculated lattice constant value for the grown Cr2O3 nanostructures is a = b = 4.959 Å & c = 13.594 Å and the average crystallize size (46.3-55.6) nm calculated from diffraction peaks, Spectral analysis revealed FTIR peak characteristic vibrations of Cr-O Extended and Two sharp peaks present at 630 and 578 cm-1 attributed to Cr-O “stretching

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Publication Date
Sat May 01 2021
Journal Name
Journal Of Physics: Conference Series
The Classification of Fetus Gender Based on Fuzzy C-Mean Using a Hybrid Filter
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Abstract<p>This paper proposes a new approach, of Clustering Ultrasound images using the Hybrid Filter (CUHF) to determine the gender of the fetus in the early stages. The possible advantage of CUHF, a better result can be achieved when fuzzy c-mean FCM returns incorrect clusters. The proposed approach is conducted in two steps. Firstly, a preprocessing step to decrease the noise presented in ultrasound images by applying the filters: Local Binary Pattern (LBP), median, median and discrete wavelet (DWT), (median, DWT & LBP) and (median & Laplacian) ML. Secondly, implementing Fuzzy C-Mean (FCM) for clustering the resulted images from the first step. Amongst those filters, Median & Lap</p> ... Show More
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Publication Date
Wed Oct 28 2015
Journal Name
Journal Of Mathematics And System Science
Simulating Particle Swarm Optimization Algorithm to Estimate Likelihood Function of ARMA(1, 1) Model
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Publication Date
Thu Dec 20 2018
Journal Name
Al-adab Journal
An Evaluation of the "English for Iraq" Course for the Fifth Grade Secondary Schools
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Providing Iraqi students with proficiency in English is the ultimate goal of the educational system which is a way of getting knowledge in the fields of arts, sciences, transferring knowledge and sciences to other communities. Therefore, conducting such a type of study is very important because the contents of English textbooks have a huge influence on learning of the students. Once the content of English textbooks contain errors as the correct one, this will effect on his/her learning. The present study is an attempt to evaluate the new course entitled “English for Iraq” for fifth grade students for secondary schools, by Olivia Johnston and Mark Farell. It aims to answer eleven questions relating to the following domains: strength, obj

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Publication Date
Sun Dec 01 2024
Journal Name
Journal Of Economics And Administrative Sciences
Nadaraya-Watson Estimation of a Circular Regression Model on Peak Systolic Blood Pressure Data
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Purpose: The research aims to estimate models representing phenomena that follow the logic of circular (angular) data, accounting for the 24-hour periodicity in measurement. Theoretical framework: The regression model is developed to account for the periodic nature of the circular scale, considering the periodicity in the dependent variable y, the explanatory variables x, or both. Design/methodology/approach: Two estimation methods were applied: a parametric model, represented by the Simple Circular Regression (SCR) model, and a nonparametric model, represented by the Nadaraya-Watson Circular Regression (NW) model. The analysis used real data from 50 patients at Al-Kindi Teaching Hospital in Baghdad. Findings: The Mean Circular Erro

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Publication Date
Wed Jul 13 2016
Journal Name
International Journal Of Mathematics Trends And Technology
Designed Algorithms for Compute the Tenser Product of Representation for the Special Linear Groups
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The main objective of this paper is to designed algorithms and implemented in the construction of the main program designated for the determination the tenser product of representation for the special linear group.

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Publication Date
Wed Jan 01 2025
Journal Name
Journal Of Applied Spectroscopy
Evaluation of Stability Constant for Vitamin B1 Depending on Stoichiometric Curves by Visible Spectroscopy
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Publication Date
Sun Feb 03 2019
Journal Name
Journal Of The College Of Education For Women
Solution of the electromechanical machining problem using the collocation method based on Bernstein polynomials
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