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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
Wed Mar 30 2022
Journal Name
Journal Of Educational And Psychological Researches
Skills and Standards of Selection and Use of Assistive Technology among Saudi Teachers of Students with Intellectual and Developmental Disabilities
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The purpose of the current study was to explore the standards that teachers take into consideration when selecting and using assistive technology (AT), in addition to their knowledge and skills in this area. A quantitative, descriptive survey design was used and a convenience sample of 79 teachers of students with intellectual disabilities and autism spectrum disorder (ASD) participated in the current study. Based on the four main areas of the SETT Framework—student, environment, tasks, and tools—, teachers reported a lack consideration for most of the standards in each area. Among other findings, statistically significant differences were found between teachers’ standards of the SETT Framework, with teachers who had previous profe

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Publication Date
Mon Dec 21 2020
Journal Name
Bulletin Of The Iraq Natural History Museum (p-issn: 1017-8678 , E-issn: 2311-9799)
COMPARATIVE STUDY OF SEVERAL MORPHOLOGICAL AND REPRODUCTIONAL ASPECTS FOR SOME SPECIES OF THE BELLEVALIA LAPEYROUSE, 1808 AND ORNITHOGALUM LINNAEUS, 1753 (ASPARAGALES, ASPARAGACEAE) IN CENTRAL AND NORTH OF IRAQ
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This study aims to study some morphological and reproductional characteristics in eleven species of two genera belonging to the family of Asparagaceae, which are Bellevalia Lapeyrouse, 1808 and Ornithogalum Linnaeus, 1753 and the species are: Bellevalia chrisii Yildirim and Sahin, 2014; Bellevalia flexuosa Boissier, 1854; Bellevalia kurdistanica Feinbrun, 1940; Bellevalia longipes Post, 1895; Bellevalia macrobotrys Boissier, 1853; Bellevalia paradoxa Boissier, 1882; Bellevalia parva Wendelbo, 1973; Bellevalia saviczii Woronow, 1927; Ornithogalum brachystachys C. Koch, 1849; Ornithogalum neurostegium Boissier, 1882 and Ornithogalum pyrenaicum Linnaeus, 1753. These species were identified and compared with each other; the results showed th

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Publication Date
Thu Dec 28 2023
Journal Name
Journal Européen Des Systèmes Automatisés
Design of a Hybrid Adaptive Controller for Series Elastic Actuators of Robots
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Publication Date
Sat May 01 2021
Journal Name
Civil Engineering Journal
The Suitability of Bailey Method for Design of Local Asphalt Concrete Mixture
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The study investigated the behaviour of asphalt concrete mixes for aggregate gradations, according to the Iraqi specification using the Bailey method designed by an Excel spreadsheet. In mixing aggregates with varying gradations (coarse and fine aggregate), The Bailey method is a systematic methodology that offers aggregate interlocking as the backbone of the framework and a controlled gradation to complete the blends. Six types of gradation are used according to the bailey method considered in this study. Two-course prepared Asphalt Concrete Wearing and Asphalt Concrete binder, the Nominal Maximum Aggregate Sizes (NMAS) of the mixtures are 19 and 12.5 mm, respectively. The total number of specimens was 240 for both layers (15 samp

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Publication Date
Sat Sep 14 2024
Journal Name
Al-rafidain Journal Of Medical Sciences ( Issn 2789-3219 )
Correlation between Serum Levels of Factor I, CD59, Interferon-gamma, and Interleukin-6 with the Response to Rituximab in Iraqi Patients with Rheumatoid Arthritis
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Background: Rituximab is a chimeric IgG1 kappa immunoglobulin that has been genetically modified to incorporate human constant region sequences together with murine light- and heavy-chain variable region sequences. People use it to treat rheumatoid arthritis and certain malignancies. Objective: The study aimed to assess the potential association between the serum levels of Factor I, CD59, interleukins (IL)-6, and interferon-gamma (IFN)-γ and the response to Rituximab treatment in Iraqi rheumatoid arthritis patients. Methods: A cross-sectional study was conducted at the rheumatology center at Baghdad Teaching Hospital. Ninety adult patients who have been diagnosed with rheumatoid arthritis and are receiving  Rituximab intravenous i

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Publication Date
Fri Aug 25 2023
Journal Name
Plos One
Organizational and behavioral attributes’ roles in adopting cloud services: An empirical study in the healthcare industry
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The need for cloud services has been raised globally to provide a platform for healthcare providers to efficiently manage their citizens’ health records and thus provide treatment remotely. In Iraq, the healthcare records of public hospitals are increasing progressively with poor digital management. While recent works indicate cloud computing as a platform for all sectors globally, a lack of empirical evidence demands a comprehensive investigation to identify the significant factors that influence the utilization of cloud health computing. Here we provide a cost-effective, modular, and computationally efficient model of utilizing cloud computing based on the organization theory and the theory of reasoned action perspectives. A tot

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Publication Date
Sun Oct 31 2021
Journal Name
Iraqi Geological Journal
Use Conventional and Statistical Methods for Porosity Estimating in Carbonate Reservoir in Southern Iraq, Case Study
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Porosity is important because it reflects the presence of oil reserves. Hence, the number of underground reserves and a direct influence on the essential petrophysical parameters, such as permeability and saturation, are related to connected pores. Also, the selection of perforation interval and recommended drilling additional infill wells. For the estimation two distinct methods are used to obtain the results: the first method is based on conventional equations that utilize porosity logs. In contrast, the second approach relies on statistical methods based on making matrices dependent on rock and fluid composition and solving the equations (matrices) instantaneously. In which records have entered as equations, and the matrix is sol

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Publication Date
Wed Aug 30 2023
Journal Name
Al-kindy College Medical Journal
Comparative Study between RIPASA Scoring System and ALVARADO Scoring System in Diagnosing Acute Appendicitis in Adults
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Background: Acute appendicitis is regarded as one of the most common inflammation that needs surgical intervention. Different scoring systems have been used for diagnosing of acute appendicitis. ALVARADO score is one of the most widely used score in diagnosing of acute appendicitis, but the accuracy of the latter is insufficiently low in Middle-East patients. Thus a new scoring system called RIPASA score has been designed for diagnosing of acute appendicitis in those patients. The aim of this study is to use RIPASA score and compare its result with ALVARADO score in diagnosing of acute appendicitis.

Subjects and Methods: The study includes 200 patients with symptoms and signs of

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Publication Date
Wed Mar 24 2021
Journal Name
Indian Journal Of Forensic Medicine & Toxicology
Study of Epstein - Barr virus Infection in Relation to the Immunohistochemical Expression of Bcl-2 gene in Tissues of Patients with Adenocarcinoma of the Colon
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Background: EBV infection in tissue micro-environment is challenged by the precisely regulated survivaland apoptosis mechanisms. Abnormal bcl-2 proto-oncogene expression in colonic carcinomas allowsaccumulation and propagation of these genetically altered cells.Objective: To analyze the relevant concordance of BCL-2 gene , EBNA1 s and LMP-1-EBV expression inissues from a group of Iraqi patients with colonic adenocarcinomas.Patients and Methods: One hundred (100) tissue biopsies, belonged to (40) patients with colorectalcancers, (40) patients with benign colon tumors, and (20) apparently normal colorectal control tissues,were enrolled in this study. The detection of EBNA1 s and LMP-1-EBV as well as BCL-2 was done byimmunohistochemist

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Publication Date
Thu Jun 09 2016
Journal Name
Journal Of The College Of Basic Education
Study the effect of Thymus vulgaris on the weight of Liver and Kidneys in Albino male rats
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