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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 Jan 01 2020
Journal Name
Biochem. Cell. Arch.
SYNTHESIS AND SPECTROSCOPIC STUDY OF N- (METHYLCARBAMOTHIOYL) ACETAMIDE WITH THEIR METAL COMPLEXES
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A new ligand N-(methylcarbamothioyl) acetamide (AMP) was synthesized by reaction of acetyl chloride with adenine. The ligand was characterized by FT-IR, NMR spectra and the elemental analysis. The transition metal complexes of this ligand where synthesize and characterized by UV-Visible spectra, FT-IR, magnetic suscepility, conductively measurement. The general formula [M(AMP)2Cl2], where M+2 = (Mn, Co, Ni, Cu, Zn, Cd, Hg).

Publication Date
Sun Oct 01 2017
Journal Name
Applied Energy
Hourly yield prediction of a double-slope solar still hybrid with rubber scrapers in low-latitude areas based on the particle swarm optimization technique
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Publication Date
Mon May 12 2025
Journal Name
The International Journal Of The History Of Sport
Exploring Sport’s Role in Mitigating Conflicts Gulf Cup as a Case Study
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Conflict, peace, and sports have a long history as practical realities, and their correlation has become an important subject of study in the last decades of the twentieth century. Sport has infiltrated peace and conflict studies as a tool for resolving conflict and building peace, but opinions have differed between those who say it is a positive tool and others who see it as negative. The Gulf Cup is one of the champions that have never been studied, and in-depth research about it has not been done. This tournament has affected the relations between the states involved. The politics cast its shadow on the Gulf Cup. The paper aims to shed light on how political events in the region have consistently affected the Gulf Cup and how politics in

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Publication Date
Tue Mar 01 2016
Journal Name
Journal Of Engineering
Critical Success Factors in Construction Projects (Governmental Projects as a Case Study)
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The importance of the construction sector and its Great role in the provision of services and infrastructure, reduce poverty, improve living conditions and improve the economic situation in the country, impose attention to the way in which the projects implemented for its improvement and to get successful projects. The objective of this research was to determine the criteria for success as well as critical success and failure factors that have a significant impact on project success. A selected 75 engineer (department managers, project managers and engineers) are asked to fill  the questionnaire form, Sixty-seven valid questionnaire forms were analyzed statistically to get search results, which were as follows : Twe

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Publication Date
Sun Mar 13 2011
Journal Name
Baghdad Science Journal
Effect of some plant extracts on germination and seeding of Raphanus sativus and effect on surface growth ofRhizoctonia solani
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The experiment was conducted to study the effect of leaves extract of Salvia sclarea , Rosmarinus officinalis and Thymus vulgaris with 10% and 30% concentration on germination of seeds and growth of seedlings . The effect of these extracts on infection percentage of seeds decay and surface growth of Rhizoctonia solani . The results showed that the three extracts effected significantly to reduced percentage of seeds germination, acceleration of germination , promoter indicator , infection percentage of seeds decay and surface growth of R. solani especially in 30% concentration .

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Publication Date
Tue Jan 01 2019
Journal Name
Journal Of Pharmaceutical Sciences & Research
Evaluation of Oxidative Stress and Some Vitamins as Antioxidants in Type2 Diabetic and Nephropathic Patients.
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Background: The present study involved the following parts, the first part is evaluation of the levels of glycated hemoglobin(HbA1c), creatinine, uric acid(UA) and albumin in patients with diabetic nephropathy comparison with the group of healthy as a control group. The second part is the measurement and evaluation of oxidative stress represented in the malondihydehyde(MDA) as a biomarker of oxidative stress as well as the identification of vitamins C and E as an antioxidant in patients with diabetic nephropathy(DN) compared with the healthy group. Objective: The objective of this study is to estimate oxidative stress by calculate malondialdehyd as biomarker and evaluate some vitamins such as vit C and vit E as antioxidants in diabetic neph

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Publication Date
Sun Sep 02 2012
Journal Name
Baghdad Science Journal
Preparation of PVC composite using reinforced Iraqi Bentoniet clay as a filler & study their mechanical and thermal properties
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In this study , Iraqi Bentonite clay was used as a filler for polyvinyl chloride polymer. Bentonite clay was prepared as a powder for some certain particle size ,followed by calcinations process at (300,700,900) OC ,then milled and sieved. The selected sizes were D ~75 µm and D ~150. After that polyvinyl Al-Cohool solution prepared and used as a coated layer covered the Bentonite powder before applied as a filler ,followed by drying , milling and sieving for limited recommend sizes. polyvinyl chloride solutions were prepared and adding of modified Bentonite power at certain quantities were followed .Sheet of these variables on the mechanical and thermal properties of the prepared reinforced particular polyvinyl chloride composite

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Publication Date
Sun Mar 20 2016
Journal Name
Al-academy
The Floors and transparent role in the design studios satellite channels: وسام صالح حمد
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The search (floors and transparent role in the design studios satellite channels) and presented as a study-oriented, and the research aims to identify the role of flooring transparent spaces studios satellite channels and side performative and aesthetic, and formulas design to highlight the role floors transparent spaces studios satellite channels. And highlight the importance of research, particularly in its contribution to the clarification of the concept of the relationship between transparency and performing aesthetic treatments for floors by clarifying its role in the designs of the internal spaces of the studios, as well as his contribution to the founding of the theory of looking at the base of such concepts. To achieve the object

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Publication Date
Sun Mar 15 2020
Journal Name
Al-academy
Innovative Thinking and its Representations in Interior Space Design: علاء الدين كاظم منصور الإمام
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        The current research studies the innovative thinking system in the field of the interior design, and the extent of the possibility of activating its work mechanisms as a strategy for the redesigning principle according the variables of the contemporary social thinking. The research aims at revealing the nature of the thinking criteria and requirements that provide strategic values that guide the interior designer and the architect to organize the mechanism the act of designing. It also contributes in dealing with the design product through activating its ability in innovation and redesigning.

       The research consists of the concept of innovation, the&nbs

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Crossref
Publication Date
Sun Mar 15 2020
Journal Name
Al-academy
Time and Design Construction for Costumes in the Iraqi Theater Show: محمــود جبــاري حــافظ
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The theatre costume with the rest of the theatre show elements constitute a system of the meaning relations that produce a visual image that helps the recipient to decipher the theatre scene, let alone the manifestation of time in its levels (past, present, future) through the design construction of the theatre elements among which is the theatre costume. In order to know the way of manifesting time through the formulation of the theatre costumes, the research question has been put as follows:  how to manifest time through the design construction for the theatre costumes unit, from which the research objective is derived as follows: Revealing the possibility of the designing unit of the costumes in manifesting the levels of time wit

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