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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
Thu Jan 10 2019
Journal Name
Journal Of The College Of Education For Women
Similar and different between Arabic and Arabian peninsula Accents balance linguistic Study Voice of the Sein typically
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    Languages were not found in our life in a way utter coincidence , and it’s not flounce on people’s tongue randomly ‚ but laws are the controlling in languages‚ these laws could be lift to the same level of natural laws‚ phonetics form the main part in producing those languages‚ the Arabic language is one of those languages ‚ it’s largest dialects in Arabian Peninsula according to speakers number ‚ Arabic language link with these dialects through properties and phenomena sound and grammar‚ from this point my topic search is came Similar and different between Arabic and  Arabian peninsula Accents balance linguistic–study voice of the Seine typically ) . and  Similar and different of the ph

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Publication Date
Sun Nov 01 2015
Journal Name
Journal Of Dentistry
New functional and aesthetic composite materials used as an alternative to traditional post materials for the restoration of endodontically treated teeth
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Objectives To tailor composites of polyethylene–hydroxyapatite to function as a new intracanal post for the restoration of endodontically treated teeth (ETT). Methods Silanated hydroxyapatite (HA) and zirconium dioxide (ZrO2) filled low-density polyethylene (LDPE) composites were fabricated by a melt extrusion process and characterised using infrared spectroscopy (FTIR), differential scanning calorimetry (DSC) and dynamic mechanical analysis (DMA). The flexural strength and modulus were determined in dry state and post ageing in simulated body fluid and fractured surfaces analysed by SEM. The water uptake and radiographic appearance of the experimental composites were also measured and compared with a commercially known endodontic fibre

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Publication Date
Tue Dec 30 2025
Journal Name
Iraqi Journal Of Science
The Prognostic Value for Tissue Inhibitor of Metalloproteinase-2 and Fatty Acid-Binding Protein-1 as Biomarkers for Chronic Kidney Disease
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Globally, chronic kidney disease (CKD) has emerged as a significant public health concern, characterized by high rates of morbidity and mortality. To assess the risk of kidney damage, researchers have identified tissue inhibitor of matrix metalloproteinase-2 (TIMP-2) and fatty acid-binding protein-1 (FABP-1) as valuable biomarkers. This study aims to analyse the effectiveness of specific biomarkers in assessing CKD and its associated mechanisms in Iraqi patients. The study was conducted from December 2023 to May 2024. Ninety subjects, aged 48–65 years; including 60 patients with CKD (38 male and 22 female) attended the Baghdad Teaching Hospital/ Medical City/ Dialysis Unit- Baghdad, Iraq. In addition, 30 healthy people (15 male an

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Publication Date
Fri Feb 13 2026
Journal Name
Journal Of Baghdad College Of Dentistry
The validity of salivary microRNAs (hsa-miR-200a, hsa-miR-125a and hsa- miR-93) as oral squamous cell carcinoma biomarker
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Background: Oral squamous cell carcinoma represents the vast majority of oral cancer it is a common malignant tumor with an increasing incidence. Around the world, the 5 year mortality rate of oral cancer is about 50%. Thus novel biomarkers for early detection oral squamous cell carcinoma are needed. The level of three salivary microRNAs namely hsa-miR-200a, hsa-miR-125a and hsa- miR-93 were measured in saliva of patients with oral squamous cell carcinoma and compared their levels in saliva of healthy control subjects to determine their potential as oral cancer biomarker. Materials and methods: The level of these three microRNAs was measured by using revers transcription, preamplification and quantitative PCR. Results: Only miR-200a presen

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Publication Date
Sun Jan 01 2023
Journal Name
Material Science And Semiconductor Processing
Photocatalytic degradation of Congo red dye using magnetic silica-coated Ag2WO4/Ag2S as Type I heterojunction photocatalyst: Stability and mechanisms studies
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In the present study, magnet silica-coated Ag2WO4/Ag2S nanocomposites (FOSOAWAS) were fabricated via a multistep method to address the drawbacks related to single photocatalysts (pure Ag2WO4 and pure Ag2S) and to clarify the significant influence of semiconductor heterojunction on the enhancement of visible-light-driven organic degradation. Different techniques were performed to investigate the elemental composition, morphology, magnetic and photoelectrochemical properties of the fabricated FOSOAWAS photocatalyst. The FOSOAWAS photocatalyst (1 g/L) exhibited excellent photodegradation efficiency (99.5%) against Congo red dye (CR = 20 ppm) after 140 min of visible-light illumination. This result confirmed the ability of the heterojunction be

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Publication Date
Wed Jan 01 2020
Journal Name
Annals Of Tropical Medicine And Public Health
EFFECT OF EUCALYPTUS AND MYRTUS EXTRACTS IDENTIFICATION BY GAS CHROMATOGRAPHY-MASS SPECTROMETRY ON SOME SPECIES OF CANDIDA AS A MODEL OF MEDICAL PLANTS
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Publication Date
Wed Jun 10 2020
Journal Name
Annals Of Tropical Medicine & Public Health
EFFECT OF EUCALYPTUS AND MYRTUS EXTRACTS IDENTIFICATION BY GAS CHROMATOGRAPHY-MASS SPECTROMETRY ON SOME SPECIES OF CANDIDA AS A MODEL OF MEDICAL PLANTS
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The study showed that all extracts (aqueous, ethanolic and acetonic) of the leaves of Eucalyptus and Myrtus plants had a inhibitory effect on the growth of all types of yeasts studied, acetone extract recorded the highest inhibition of yeastat 100ppm concentration,The inhibition was 35mm, 34mm, 24mm and 20mm for Candida parapsilosis, Candida glabrata, Candida tropicalis and Candida albicans respectively, The experiments above showed the least significant differences at 0.05 level.The results ofE. Cammldulensis ethanolic tincture analysis has shown the presence of 44 biologically active substances. The main Eucalyptus leaves component was: 2-Bicyclo (2-2.1) heptanol (12.37%), Ledol (8.23%),1,2,4- Benzenetriol (8.45%) and that contain spathul

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Publication Date
Sun May 22 2022
Journal Name
International Journal Of Early Childhood Special Education
The impact of an instructional-learning design based on the brain- compatible model in systemic thinking among first intermediate grade female students in Mathematics
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The research aimed to identify “The impact of an instructional-learning design based on the brain- compatible model in systemic thinking among first intermediate grade female students in Mathematics”, in the day schools of the second Karkh Educational directorate.In order to achieve the research objective, the following null hypothesis was formulated:There is no statistically significant difference at the significance level (0.05) among the average scores of the experimental group students who will be taught by applying an (instructional- learning) design based to on the brain–compatible model and the average scores of the control group students who will be taught through the traditional method in the systemic thinking test.The resear

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Publication Date
Sun Mar 01 2020
Journal Name
Fisheries & Aquatic Life
Directional fluctuating asymmetry in certain morphological characters as a pollution indicator: Tigris catfish (<i>Silurus triostegus</i>) collected from the Euphrates, Tigris, and Shatt al-Arab Rivers in Iraq
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Abstract<p>The relationship between pollution levels in river sediment and fluctuating asymmetry of resident silurid fish species, <italic>Silurus triostegus</italic> Heckel, was assessed. Eight bilateral body proportions were analyzed in 1,500 fish from eight river locations. Sediment pollution was measured based on the analysis of heavy metals (Cd, Cr, Cu, Ni, Pb and Zn) and organochlorine pesticides (DDT, DDD, DDE, chlordane, dieldrin, and lindane). The mean quotient approach (mERMq) was used to characterize sediment toxicity, which ranged from low to moderate levels for heavy metals and from low to severe for organochlorides. Variation was noted in the measurements of fish body mor</p> ... Show More
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Publication Date
Sat Feb 02 2019
Journal Name
Journal Of The College Of Education For Women
Semantic features in the phenomena in the pottery of Dr. Ahmed Sulaiman Al-Ahmed / Trees behind fence as a sample: Semantic features in the phenomena in the pottery of Dr. Ahmed Sulaiman Al-Ahmed / Trees behind fence as a sample
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Abstract
This research deals with studying and analysis of a poetic group under the
title (Trees behind fence) of the great poet Dr. Ahmed Sulaiman AlAhmed
who is the some of the Shek , Sulaiman Al-Ahmed who is the linguist - poet
and famous jurist member in the Arabic scientific assemble in Damascus and
brother of the great poet Badawi Al-Jabal. This poetic group include two big
poetic legends : the first one is (Trees behind fence , ) which include one
hundred and eighty four line and the second one ( AZ-Mebadia ) which is
consists of one hundred and seventy eight line, both of them from the (Al-
Camil ) meter which is free rhyme which bears a many meaning and pictures
and just the great poet composite the

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