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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 Oct 01 2023
Journal Name
Baghdad Science Journal
The Necessary and Sufficient Optimality Conditions for a System of FOCPs with Caputo–Katugampola Derivatives
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The necessary optimality conditions with Lagrange multipliers  are studied and derived for a new class that includes the system of CaputoKatugampola fractional derivatives to the optimal control problems with considering the end time free. The formula for the integral by parts has been proven for the left CaputoKatugampola fractional derivative that contributes to the finding and deriving the necessary optimality conditions. Also, three special cases are obtained, including the study of the necessary optimality conditions when both the final time  and the final state  are fixed. According to convexity assumptions prove that necessary optimality conditions are sufficient optimality conditions.

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Publication Date
Sat Dec 21 2024
Journal Name
Gastroenterology
Evaluation of global DNA methylation, homocysteine and vitamin B12 levels among patients with celiac disease
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Celiac disease (CD) is an immune-mediated disorder caused by gluten in genetically susceptible individuals characterized by chronic inflammation that essentially affects the small intestine. Objective: this study was designed to measure the potential role of some serological biomarkers including vitamin B12 and homocysteine (HCY) in the progression of CD as well as their relations to global DNA methylation (5mC). Materials and methods. Forty CD patients were enrolled in the study with an average age of (36.60 ± 2.03) years (range between 15 and 60). The diagnosis of the disease was confirmed by serological examinations and intestinal endoscopy in Gastroenterology and Liver Teaching Hospital in the Medical City Hospital in Baghdad

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Publication Date
Wed Jan 01 2020
Journal Name
Desalination And Water Treatment
Combination of the artificial neural network and advection-dispersion equation for modeling of methylene blue dye removal from aqueous solution using olive stones as reactive bed
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Publication Date
Sat Dec 01 2018
Journal Name
Journal Of Accounting And Financial Studies ( Jafs )
The Impact of the Application of Corporate Governance On the Financial Performance Evaluation in Banks: Applied Study- Sample of the Conventional and Islamic Banks in the Kingdom of Bahrain
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 The aim of this research is to identify the extent to which the Conventional and Islamic banks are committed to implement the requirements of the corporate governance in its financial reports. In addition to its commitment to transparency and clarity in dealing with the shareholders and stockholders to protect their interests and to determine the impact of the commitment of the corporate governance on assessing the financial performance of the conventional and Islamic banks that participate in Bahrain Stock Exchange.

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Publication Date
Tue May 01 2018
Journal Name
Journal Of Physics: Conference Series
Evaluation of the Epoxy/Antimony Trioxide Nanocomposites as Flame Retardant
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Publication Date
Sun Jun 01 2014
Journal Name
Baghdad Science Journal
Preparation of polymer thin film using as NH3 gas Sensor
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Polyaniline organic Semiconductor polymer thin films have been prepared by oxidative polymerization at room temperature, this polymer was deposited on glass substrate with thickness 900nm, FTIR spectra was tested , the structural,optical and electrical properties were studied through XRD ,UV-Vis ,IR measurements ,the results was appeared that polymer thin film sensing to NH3 gas.

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Publication Date
Sat Aug 01 2015
Journal Name
2015 37th Annual International Conference Of The Ieee Engineering In Medicine And Biology Society (embc)
Tsallis entropy as a biomarker for detection of Alzheimer's disease
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Publication Date
Sun Jul 01 2018
Journal Name
Journal Of Educational And Psychological Researches
Teaching difficulties of cities geography as perceived by female student
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The research aims to explore the difficulties that encounter teaching geography of cities as perceived by female students. A total of (113) third stage female students / Geography Dept / college of education for women were chosen as a sample for the study. To collect the required data, a questionnaire was used as an instrument; it consisted of six parts represent teaching difficulties. It was a three-point Likert scale instrument with 1 signifying ‘main difficulty, 2 ‘sub-difficulty, and 3 ‘no difficult'. The difficulties organized in descend order, to analyze data, SPSS tool was used. The results revealed that the difficulties of content ranged (2.15-1.18), difficulties of education techniques ranged (2.47-2.04), difficulties of t

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Publication Date
Mon Aug 01 2011
Journal Name
Journal Of Engineering
PROPERTIES OF HARDENED CONCRETE USING CRUSHED CLAY BRICK AS AGGREGATES
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This paper provides the result of an investigation to use of crushed clay brick as
aggregates in producing concrete. Eight different crushed clay brick aggregate concretes were
used in this investigation. Compressive strength, splitting tensile strength and pulse velocity of
crushed clay brick aggregates concrete were determined and compare to natural aggregate
concrete. The compressive strength of crushed clay brick aggregates concretes were always
lower than the compressive strength of natural aggregates concrete regardless the age of
concrete, but the crushed clay brick aggregates concrete showed better performance as the age of
concrete increases and average reduction in compressive strength were 33.5% at the age

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Publication Date
Wed Sep 16 2020
Journal Name
Journal Of Chemistry
Synthesis of Phthalimide Imine Derivatives as a Potential Anticancer Agent
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The outstanding evidence of phthalimide pharmacophore in securing enhanced biological activities had encouraged further research and development into phthalimide-based derivatives as potential new drugs. In this study, phthalimide core was hybridized with aldehydes giving integrated imines displaying different types of functionalities and at alternating positions. The resulting compounds, therefore, provide an innovative window to explore possible differential biological effects as antioxidants and anticancer agents. A total of sixteen compounds were synthesized, and each was verified by FT-IR, H NMR, C NMR, and MS characterization. Herein, a facile single-step synthesis method was employed substituting the conventional two-step che

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