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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 Dec 01 2017
Journal Name
Journal Of Economics And Administrative Sciences
Measuring the Stability of Iraqi Banking System according to Basel III
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Banking reforms in many countries have focused on the efficiency enhance of the banking sector, including Iraq, in terms of indicative steps based on recommendations, policies and standards developed by international organizations, foremost of which are Basel III. In this paper, it has tried to highlight the reforms in Basel III and the impact of these reforms on the stability of the banking system in Iraq. As the research derives its importance from the idea that the sound banking system consists of a group of banks capable of employing their assets and obligations efficiently in financial intermediation and enjoying financial solvency. The stability of the banking system is an important factor in achieving the leading role of t

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Publication Date
Thu Feb 26 2026
Journal Name
Journal Of Baghdad College Of Dentistry
Biomechanical evaluation of porous titanium implants (CpTi) fabricated by powder technology
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Background: It may be an important prospective clinical use of manufacturing of porous implant for clinical situations, such as cases of limitation in bone height, low bone density .The small segment of porous implant an effective osseointegration allows increasing in contact area provided for small segmented porous provided by its surface configuration. This study was done to Fabricate porous titanium implants by powder technology, as well as the observation of removal torque values of porous titanium implants compared to smooth titanium implants. Materials and methods: Twenty porous titanium implants (3.2mm in diameter and 8mm in length) were manufactured by powder technology using commercially pure titanium powder of ≤75um part

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Publication Date
Tue Oct 01 2024
Journal Name
Science Progress
Jaw vs abdominal Burkitt's lymphoma: An analysis of 25 Iraqi cases
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This study compared the clinicopathological, immunohistochemical characteristics and Epstein-Barr virus (EBV) detection of Burkitt's lymphoma (BL) in the abdomen and jaw of Iraqi patients. A cohort/retrospective study was carried out between August and September 2024 using 25 tissue blocks (14 gnathic and 11 abdominal BL) from the Oral and Maxillofacial Laboratory, University of Baghdad, College of Dentistry, and the National Centre for Educational Laboratories. The sections were stained with haematoxylin and eosin (H&E), while CD10, CD20, Bcl-2, BCl-6, C-Myc and Ki-67 markers were used for diagnosis. The DNA detection of the EBV was performed by polymerase chain reaction (PCR). The tumours showed 22 classical and 3 atypical histologi

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Publication Date
Thu Jun 20 2019
Journal Name
Baghdad Science Journal
A Comparative Analysis of the Zernike Moments for Single Object Retrieval
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Zernike Moments has been popularly used in many shape-based image retrieval studies due to its powerful shape representation. However its strength and weaknesses have not been clearly highlighted in the previous studies. Thus, its powerful shape representation could not be fully utilized. In this paper, a method to fully capture the shape representation properties of Zernike Moments is implemented and tested on a single object for binary and grey level images. The proposed method works by determining the boundary of the shape object and then resizing the object shape to the boundary of the image. Three case studies were made. Case 1 is the Zernike Moments implementation on the original shape object image. In Case 2, the centroid of the s

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Publication Date
Wed Nov 04 2020
Journal Name
Advances In Mobility-as-a-service Systems
Community Participation Towards Sustainability Enhancement of Transportation Sector for Baghdad City
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Publication Date
Tue Dec 29 2020
Journal Name
Journal Of Mechanics Of Continua And Mathematical Sciences
NUMERICAL INVESTIGATION OF DEVELOPING LAMINAR FLUID FLOW THROUGH RECTANGULAR ANNULUS DUCT
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The laminar fluid flow of water through the annulus duct was investigated numerically by ANSYS fluent version 15.0 with height (2.5, 5, 7.5) cm and constant length (L=60cm). With constant heat flux applied to the outer duct. The heat flux at the range (500,1000,1500,2000) w/m2 and Reynolds number values were ≤ 2300. The problem was 2-D investigated. Results revealed that Nusselt number decrease and the wall temperature increase with the increase of heat flux. Also, the average Nusselt number increase as Re increases. And as the height of the annulus increase, the values of the temperature and the local and average Nusselt number increase.

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Publication Date
Wed Dec 30 2020
Journal Name
Iraqi Journal Of Pharmaceutical Sciences ( P-issn: 1683 - 3597 , E-issn : 2521 - 3512)
Assessment of the Clinical Pharmacists' Role by Physicians at Baghdad Hospitals
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In Iraq, there is a limited research work exploring the clinical pharmacists' role from the point of view of other healthcare professionals.  To investigate physicians' assessment of clinical pharmacy services at Baghdad hospitals, and compare junior physicians with senior physicians' point of view. The study was conducted in twelve governmental hospitals in Baghdad, Iraq. Data was collected from a sample of two hundred physicians, and through a validated, self-administered questionnaire, which comprised twenty statements in addition to a non-personal information form that precedes the questionnaire  The study findings reveal a somewhat positive point of view towards clinical pharmacists' performance in Baghdad h

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Publication Date
Fri Mar 01 2019
Journal Name
Far East Journal Of Mathematical Sciences (fjms)
SOME TYPES OF DELAY DIFFERENTIAL EQUATIONS SOLVED BY SUMUDU TRANSFORM METHOD
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Publication Date
Fri Oct 01 2010
Journal Name
Radiation Effects And Defects In Solids
An automated autocorrelator for the measurement of high-frequency femtosecond pulses
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Publication Date
Sun Jul 31 2022
Journal Name
International Review Of Civil Engineering (irece)
Bearing Capacity Factor of Shallow Foundation on Reinforced Sloped Clayey Soil
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The placement of buildings and structures on/or adjacent to slopes is possible, but this poses a danger to the structure due to failures that occur in slopes. Therefore, a solution or improvement should be determined for these issues of the collapse of the structure as a result of the failure of the slopes. A laboratory model has been built to test the impact of some variables on the bearing capacity factor. The variables include the magnitude of static axial load applied at the center of footing, the depth of embedment, the spacing between geogrid reinforcement layer and the numbering of the geogrid sheet under the footing, the inclination angle of slope clayey soil (β), the spacing between the footing's edge and the slope's end (b/H). Th

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