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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
Sun Jan 01 2023
Journal Name
Ath-thaqafa Al-ajnabiah
Sufi Tafsir Reconsidered: Exploring the Development of a genre, Foreign Culture
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Publication Date
Sat Jan 01 2022
Journal Name
Journal Of The Mechanical Behavior Of Materials
Performance of reinforced concrete non-prismatic beams having multiple openings configurations
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Abstract<p>This experimental study demonstrates the gable-reinforced concrete beams’ behavior with several number of openings (six and eight) and posts’ inclination, aimed to find the strength reduction in this type of beam. The major results found are: for the openings extending over similar beam length it is better to increase the number of posts (openings), <italic>i.e.</italic>, increasing opening number led to decrease in opening area, which allows us to transmit stresses and act as lever arms between the upper and the lower chords. Also, findings revealed that the inclined posts have larger loading at the mid-point relative to vertical ones. For gables with vertical posts hav</p> ... Show More
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Publication Date
Sun Jun 30 2019
Journal Name
Iraqi Journal Of Chemical And Petroleum Engineering
Adsorption of Chromium Ions on Activated Carbon Produced from Cow Bones
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Due to the broad range uses of chromium for industrial purposes, besides its carcinogenic effect, an efficient, cost effective removal method should be obtained. In this study, cow bones as a cheap raw material were utilized to produce active carbon (CBAC) by physiochemical activation, which was characterized using: SEM to investigate surface morphology and BET to estimate the specific surface area. The best surface area of CBAC was 595.9 m2/gm which was prepared at 600 C activation temperature and impregnation ratio of 1:1.5. CBAC was used in aqueous chromium ions adsorption. The investigated factors and their ranges are: initial concentration (10-50 mg/L), adsorption time (30-300 min), temperature (20-50

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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 Mar 31 2016
Journal Name
Iraqi Journal Of Chemical And Petroleum Engineering
Extraction of Phenol from Aqueous Solutions Using Bulk ionic Liquid Membranes
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Room temperature ionic liquids show potential as an alternative to conventional organic membrane solvents mainly due to their properties of low vapour pressure, low volatility and they are often stable. In the present work, the technical feasibilities of room temperature ionic liquids as bulk liquid membranes for phenol removal were investigated experimentally. In this research several hydrophobic ionic liquids were synthesized at laboratory. These ionic liquids include (1-butyl-3-methylimidazolium bis (trifluoromethylsulfonyl) imide[Bmim][NTf2], 1-Hexyl-3-methylimidazolium bis (trifluoromethylsulfonyl) imide[Hmim][NTf2], 1-octyl-3-methylimidazolium bis (trifluoromethylsulfonyl)imide[Omim][NTf2],1‐butyl

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Publication Date
Sat Nov 07 2020
Journal Name
Theory And Practice Of Mathematics And Computer Science
Discussion on Bipolar Fuzzy n-fold KU-ideal of KU-algebras
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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
Sun Jan 01 2023
Journal Name
International Journal Of Humanities And Social Sciences/ Rimak
AN EMPIRICAL ANALYSIS OF EDUCATIONAL RESEARCH BASED ON CRITICAL DISCOURSE ANALYSIS
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APDBN Rashid, International Journal of Humanities and Social Sciences/ RIMAK, 2023

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Publication Date
Sat Feb 09 2019
Journal Name
Iraqi Journal Of Laser
Reconstruction of 3D Shape for an Object using Laser Scanning Triangulation
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This paper presents a method of designing and constructing a system capable of acquiring
the third dimension and reconstructs a 3D shape for an object from multi images of that object using
the principle of active optical triangulation. The system consists of an illumination source, a photo
detector, a movement mechanism and a PC, which is working as a controlling unit for the hard ware
components and as an image processing unit for the object multi view raw images which must be
processed to extract the third dimension. The result showed that the optical triangulation method
provides a rapid mean for obtaining accurate and quantitative distance measurements. The final
result's analysis refers to the necessity of usin

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Publication Date
Sat Mar 01 2014
Journal Name
The Iraqi Postgraduate Medical Journal
Prevalence of Color Vision Deficiency among Adult Males from Baghdad Province
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BACKGROUND: Color Vision Deficiency (CVD) is mostly an inherited trait and is not an uncommon problem. Prevalence of CVD differs among different ethnic and geographic properties of the population that affect their genetic constitution. Ishihara plates remain an internationally accepted tool for screening red-green CVD. OBJECTIVE: To determine the prevalence of red-green CVD among adult males from Baghdad province. PATIENTS AND METHODS: One thousand and five (1005) adult males were enrolled in this study, using a systematic sampling technique, and were screened for CVD utilizing 24-plate Ishihara plates and re-tested by EnChroma 39-Color plates. All males were residing in Baghdad and the center of Iraq. RESULTS: Among all tested males, 948 r

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