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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
Fri Jul 01 2016
Journal Name
Journal Of Engineering
Data Base for Dynamic Soil Properties of Seismic Active Zones in Iraq
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Iraq is located near the northern tip of the Arabian plate, which is advancing northwards relative to the Eurasian plate, and is predictably, a tectonically active country. Seismic activity in Iraq increased significantly during the last decade. So structural and geotechnical engineers have been giving increasing attention to the design of buildings for earthquake resistance. Dynamic properties play a vital role in the design of structures subjected to seismic load. The main objective of this study is to prepare a data base for the dynamic properties of different soils in seismic active zones in Iraq using the results of cross hole and down hole tests. From the data base collected it has been observed that the average ve

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Publication Date
Tue Jan 06 2004
Journal Name
Iraqi Journal Of Science
Cluster and factor analyses R and Q mode technique of geochemical and petrological data of the Shalair Metamorphic Rock Group, Shalair Valley area, Northeastern Iraq
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Publication Date
Mon Apr 01 2019
Journal Name
Iraqi Journal Of Biotechnology
The Promising Anti-Tumor Impact of Newcastle Disease Virus Expressing IL-2 and P53 Genes in Many Cancer Cell Lines In vitro
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Abstract: Recombinant Newcastle disease virus (rNDV) has shown an anticancer effect in preclinical studies, but has never been tested in a lung cancer models. In this study we explored the anticancer activity of genetically modified NDV expressing IL-2-P53 (rClone30–IL-2-P53) in lung cancer model. We have cloned IL-2 and P53 genes and inserted them in the viral genome of New Castle Disease Virus to create a genetically modified rNDV- IL-2-P53 virus and tested the anti-tumor activity of the new virus in vitro on different types of cancer cell lines by MTT assay. TheIL-2 and P53 gene were successfully cloned and inserted into the viral genome by using a Mlu I and Sfi I endonucleases, viral vector was constructed correctly and successf

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Publication Date
Sun Oct 19 2025
Journal Name
Lecture Notes In Networks And Systems
Analyzing the Pragmatics of Argumentation in the Arabic Novel Using Artificial Intelligence: An Applied Study on the Granada Trilogy
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Publication Date
Tue Mar 28 2017
Journal Name
Iraqi Journal Of Pharmaceutical Sciences ( P-issn 1683 - 3597 E-issn 2521 - 3512)
Nitric Oxide, Peroxynitrite and Malondialdehyde Levels as Markers for Nitrosative/Oxidative Stress in Iraqi Patients with Systemic Lupus Erythematosus
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Systemic lupus Erythematosus is an autoimmune disease of unknown aetiology affecting multiple organ system. Reactive nitrogen and oxygen species are claimed to play a role in this disease. However, the potential of Nitrosative/Oxidative Stress to elicit an autoimmune, response remain till now largely unexplored in humans. This study was done to investigate the status and contribution of nitrosative/oxidative stress in Iraqi patients for systemic lupus erythematosus. Blood samples from 19 patients with systemic lupus erythematosus and 19 age-and sex- matched apparently healthy controls were evaluated for serum levels of nitrosative/oxidative stress markers including nitric oxide, peroxynitrite and malondialdehyde. Nitric oxide levels were

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Publication Date
Sun Sep 01 2024
Journal Name
Baghdad Science Journal
Isolation and Identification of Flavonoid Compounds from Euphorbia Milii Plant Cultivated in Iraq and Evaluation of its Genetic Effects on Two Types of Cancer Cell Line
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يعتبر "تاج الأشواك" أو نبات شوكة المسيح، وهو من نباتات الزينة الطبية ، ينتمي إلى جنس يوفوربيا. E. milii يحتوي كميات وفيرة من المركبات الفينولية ، التربينات، الستيرويدات والقلويدات. كانت الأهداف الرئيسية لهذه الدراسة هي فحص مستخلصات الفلافونويد والنانو فلافونويد ضد نوعين من خطوط الخلايا السرطانية. تم تصنيع مركبات الفلافونويد النانوية عن طريق تفاعل مركب الكيتوسان والماليك اسد. تم تحليل مركبات الفلافونويد ال

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Publication Date
Thu Nov 30 2023
Journal Name
Journal Of Language Studies
Investigating the Difference between the Conditionals (In) and (Itha) as Mentioned in the Holy Qur'an with Reference to Translation: Selected Verses
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According to grammarians In ( نإ) and Itha (اذإ) are conditionals and sometimes they may be used interchangeably. However, when they are mentioned in the Holy Qur’an, they have their own specific use. This paper attempts to investigate their meanings in the source language as well as investigate their translations and find out any differences or similarities. The translations that are adopted in this research are as follows: Pickthall, Al-Hilali & Khan, and Shakir.

Publication Date
Sat Apr 30 2022
Journal Name
Biomedical Research And Therapy
Association between anti-collagen type II autoantibodies and the acute rheumatoid arthritis phenotype in a cohort of rheumatoid arthritis patients
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Publication Date
Sat Jun 06 2020
Journal Name
Journal Of The College Of Education For Women
A Critical Pragmatic Study of Racism as Conceptualized in the Glorious Quran
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Racism changes its meaning, shape, purpose or function according to various factors such as time, place, motives, and backgrounds; among others. It seems, however, to have deep roots back in the history of mankind. Such a concept stems from a perceived difference with the other. It is fed by the feeling of being hierarchically superior in opposition to another party that is depicted as inferior. Since ancient times, racism is disguised in different forms and manifests itself on various levels. It is a truism that this ideology can be best presented via language.

Due to its negative implication, racism lends itself to a critical kind of research.  As such, this paper is a critical pragmatic investigation for this phenomenon a

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Publication Date
Tue Mar 01 2016
Journal Name
Journal Of Engineering
Dynamic Stability Analysis and Critical Speed of Rotor supported by a Worn Fluid film Journal Bearings
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In this paper, the effect of wear in the fluid film journal bearings on the dynamic stability of rotor bearing system has been studied depending on the development of new analytical equations for motion, instability threshold speed and steady state harmonic response for rotor with offset disc supported by worn journal bearings. Finite element method had been used for modeling the rotor bearing system. The analytical model is verified by comparing its results with that obtained numerically for a rotor supported on the short bearings. The analytical and numerical results showed good agreement with about 8.5% percentage error in the value of critical speed and about 3.5% percentage error in the value of harmonic response. T

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