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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 Dec 30 2008
Journal Name
Al-kindy College Medical Journal
Use of Ascetic Fluid Cholesterol as a Marker to Differentiate between Types of Ascetic Fluid
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Background:- Cholesterol is high in ascetic fluid due
to malignancy and other causes of exudates.
Objective:-To use cholesterol as a marker to
differentiate between exudative and transudative
ascetic fluid and to compare that with other routine
parameters.
Methods:-Twenty eight patients were included in this
study 17 females with mean age of 41.9 years, 11
males with mean age of 48.2 years. The patients were
divided in group I suspected transudate, and group II
suspected exudate according to history and clinical
examination.
Ascetic fluid samples were sent for total protein,
albumin, and cholesterol measurement blood samples
were sent for serum protein and albumin measurement.
Results:-In this

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Publication Date
Thu Jan 30 2014
Journal Name
Al-kindy College Medical Journal
Effects of Sleeve Gastrectomy as a Bariatric Surgery on Weight of Dietary Induced Obese Rats.
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Background: Obesity is becoming the healthcare epidemic world wide.Obesity is associated with reduced life expectancy, increased morbidity and mortality, and greater healthcare costs.Bariatric surgery is the only effective treatment for morbid obesity and is gaining increasing popularity. There has been a steady rise in the numbers and types of bariatric operations done worldwide in recent years butnon of prove to be ideal .Animal studies and use of animal models are significant element in the evolution of medical knowledge and the use of animals as a model for bariatric surgery is of importance to study the mechanisms of these operationsa and also help to develop new technique in management of obesity.Objectives:Study of effects of slee

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Publication Date
Thu Nov 21 2024
Journal Name
Al Rafidain Journal Of Engineering Sciences
A Review of the Effect of Crumb Rubber as an Additive on Hot Mix Asphalt
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Materials recycling has a significant economic and environmental impact; as a result, steel, aluminium, plastic, and other recyclable materials have been pushed for use in construction materials. One of these recyclable materials is the crumb rubber, has been considered as a pavement component. The general behaviour of the composite rubber-hot mix asphalt system would be varied from that of the conventional rubber free mix. In this review, desirable characteristics of hot mix asphalt are highlighted first. Also, effect of gradation and the main types of rubber are specified. Afterward, many studies that considered the crumb rubber as a waste product and its associated mixture and modifiers are reviewed. The factors affect the crumb

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Publication Date
Tue Jul 11 2017
Journal Name
The 39th Annual International Conference Of The Ieee Engineering In Medicine And Biology Society (embc'17)
Higuchi fractal dimension of the electroencephalogram as a biomarker for early detection of Alzheimer's disease
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It is widely accepted that early diagnosis of Alzheimer's disease (AD) makes it possible for patients to gain access to appropriate health care services and would facilitate the development of new therapies. AD starts many years before its clinical manifestations and a biomarker that provides a measure of changes in the brain in this period would be useful for early diagnosis of AD. Given the rapid increase in the number of older people suffering from AD, there is a need for an accurate, low-cost and easy to use biomarkers that could be used to detect AD in its early stages. Potentially, the electroencephalogram (EEG) can play a vital role in this but at present, no reliable EEG biomarker exists for early diagnosis of AD. The gradual s

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Publication Date
Fri Mar 06 2026
Journal Name
Journal Of Baghdad College Of Dentistry
Effect of sodium fluoride addition as a disinfectant on some properties of alginate impression material
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Background: Impression materials, impression trays, and poured stone cast have been said to be the main source of cross infection between patients and dentists. However, it was observed that disinfection of the impression is not performed systematically in routine dental practice. Disinfection of alginates either by immersion or spray technique was found to cause dimensional inaccuracies, although with proper disinfection of alginates there were small dimensional changes. A variety of fluoride releasing products designed for topical use is currently available. Following their use, varied amount of fluoride is systemically absorbed depending on the fluoride concentration and the manner of its use. The objective of this study was to evaluate

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Publication Date
Sun Nov 01 2020
Journal Name
Iop Conference Series: Materials Science And Engineering
Assessment of some mechanical properties of PMMA/silica/zirconia nanocomposite as a denture base material
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Abstract<p>In this research, nanocomposites of poly(methyl methacrylate) (PMMA) and a mixture of nano silica (SiO<sub>2</sub>) and nano zirconia (ZrO<sub>2</sub>) were prepared in different weight percentages of the nano fillers to improve some of the properties of PMMA resin to be used as a denture base material. The nano filles were surface modified with a coupling agent and added to the PMMA in different amounts. Impact strength, transverse strength, hardness and roughness were tested for both control and experimental groups. The results indicate that PMMA/silica/zirconia nanocomposites, prepared with 5% by weight of both types of fillers, had a slight increase in impact s</p> ... Show More
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Publication Date
Fri Jan 01 2021
Journal Name
Journal Of Economics And Administrative Sciences
Evaluating The Performance of Public Companies in The Light of Financial Indicators Case study of the General Company for Drugs and Medical Supplies/ Samarra – Iraq For the period (2014-2019)
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The research aimed to evaluate the financial performance of the Public Company for the manufacture of medicines and medical supplies / Samarra - Iraq to know the strengths and weaknesses that affect its performance, as well as to compare its performance in the years between (2017-2019), which are characterized by security stability with its performance in previous years (2014 -2016) which is characterized by security instability, to assess the extent of its ability to achieve growth in performance, by answering the main question, what is the evaluation of the performance of the Public Company for the manufacture of medicines and medical supplies / Samarra - Iraq in the light of financial indicators?

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Publication Date
Sat Dec 26 2020
Journal Name
International Journal Of Pharmaceutical Research
Complexes of Co(II), Cu(II), Ni(II), Pt(II) And Pd(II) with N 3 O-Chelating Ligand Incorporating Azo and Schiff Base Moieties: Synthesis, Spectroscopic, Thermal Decomposition, Theoretical Studies, and thermodynamic parameters
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Publication Date
Sun Mar 04 2012
Journal Name
Baghdad Science Journal
Levels of Elements in Milk and Yoghurt
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This study aimed to know the concentration of elements content in dairy products. Nine samples collected from the local market in Baghdad, two samples of milk and seven of yoghurt.The results were followed: The ratio of Aluminum In Aluminum cans That is used for storage milk and industrialize yoghurt is about 95.5% ,this ratio is against [1] which said that pureness of Aluminum used in Aluminum cans should not be less than 98-99% . and the ratio of Cadmium reached to 0.001% which is also against [1] which assure that the Aluminum cans should be clean from that element, mean while the concentration of Iron, Copper and Zinc were within the standard level. The highest concentration of Iron was in treatment B2(canon yoghurt)it was 9.95 m

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Publication Date
Tue Jul 01 2014
Journal Name
Political Sciences Journal
Political events in Iraq after 2003 and the impact of belonging and awareness in contemporary Iraqi composition
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الاحداث السياسية في العراق بعد 2003 وأثر الانتماء والوعي في التشكيل العراقي المعاصر

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