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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
Sat May 01 2021
Journal Name
Journal Of Physics: Conference Series
Seismic performance of Al-wand earth dam: numerical analysis
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Abstract<p>The seismic can be threatened the stability of the flexible body of the earth dam and can cause completely damaged or deformation on their embankment. Therefore, a geotechnical engineer needs to know the effect of earthquakes on earth structures. The change in the seismic zone that recently Iraq affected is the reason for this research, in general, in 2017, the whole of Iraq, and in particular the region, where the Al-Wand earth dam (the subject of the study) is located, was exposed to several earthquakes. This research project mainly aims to study the behavior of Al-Wand earth dam under seismic load in different conditions by simulating Al-Wand earth dam through numerical modeling an</p> ... Show More
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Publication Date
Sat Jan 01 2022
Journal Name
Iop Conference Series: Earth And Environmental Science
Residual post fire strength of non-prismatic perforated beams
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Abstract<p>The main aim of this study is to assess the performance and residual strength of post-fire non-prismatic reinforced concrete beams (NPRC) with and without openings. To do this, nine beams were cast and divided into three major groupings. These groups were classified based on the degrees of heating exposure temperature chosen (ambient, 400, and 700°C), with each group containing three non-prismatic beams (solid, 8 trapezoidal openings, and 8 circular openings). Experimentally, given the same beam geometry, increasing burning temperature caused degradation in NPRC beams, which was reflected in increased mid-span deflection throughout the fire exposure period and also residual deflectio</p> ... Show More
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Publication Date
Fri Jul 21 2023
Journal Name
Journal Of Engineering
BEARING CAPACITY OF SHALLOW FOOTINGS RESTING ON DUNE SAND
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As a result of the growth of economic, demographic and building activities in Iraq, that necessitates carrying out geotechnical investigations for the dune sand to study behavior of footings resting on these soils. To determine these properties and to assess the suitability of these materials for resting shallow foundation on it, an extensive laboratory testing program was carried out. Chemical tests were carried out to evaluate any possible effects of the mineralogical composition of the soil on behavior of foundation rested on dune sands.
Collapse tests were also conducted to trace any collapse potential. Loading tests were carried out for optimum water content and different shapes of footing. Loading test recommends manufacturing o

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Publication Date
Tue Aug 15 2023
Journal Name
Journal Of Economics And Administrative Sciences
The Influence of Customer Knowledge Management on Sustainable Promotion
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This research has investigated the effect of the customer knowledge management CKM in sustainable promotion SP. The research conducted a quantitative method on a sample of employees in the Al-Furat State Company for Chemical Industries affiliated / the Ministry of Industry and Minerals in Iraq. The research’s problem presented a set of questions, one of the most important was (is there a relation and impact between the dimensions of customer knowledge management and sustainable promotion). The aim of the research is to identify the extent to which customer knowledge management activities are applied in understudy organization. This research adopted the questionnaire as a main instrument to collect information from (140) participants in

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Publication Date
Sat Jan 01 2022
Journal Name
Journal Of The Mechanical Behavior Of Materials
Reducing settlement of soft clay using different grouting materials
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Abstract<p>Different injection material types were tried in the injection of soft clay, such as lime (L), silica fume (SF), and leycobond-h (LH). In this study, experiments were made to study the effect of injection on soft clay consolidation settlement. A sample of natural soft clayey soil was investigated in the laboratory and the sample was injected with each of the grout materials used, L, SF, L + SF, and L + SF + LH. A 20 cm<sup>3</sup> of each slurry grout was conducted into the soil, which was compacted in California Bearing Ratio (CBR) mold and cured for 7 days, and then the sample was loaded to 80 N load by a circular steel footing 60 mm in diameter. The settlement was r</p> ... Show More
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Publication Date
Sun Mar 29 2020
Journal Name
Iraqi Journal Of Chemical And Petroleum Engineering
Oxidation Desulphurization of Heavy Naphtha Improved by Ultrasound Waves
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The oxidation desulphurization assisted by ultrasound waves was applied to the desulphurization of heavy naphtha. Hydrogen peroxide and acetic acid were used as oxidants, ultrasound waves as phase dispersion, and activated carbon as solid adsorbent. When the oxidation desulphurization (ODS) process was followed by a solid adsorption step, the performance of overall Sulphur removal was 89% for heavy naphtha at the normal condition of pressure and temperature. The process of (ODS) converts the compounds of Sulphur to sulfoxides/ sulfones, and these oxidizing compounds can be removed by activated carbon to produce fuel with low Sulphur content. The absence of any components (hydrogen peroxide, acetic acid, ultrasound waves and activated car

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Publication Date
Sat Oct 01 2022
Journal Name
Civil Engineering Journal
Using CRF Tool for Analyzing the Resilience of Cities
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The new sustainable development goals set by the UN include a goal of making cities inclusive, safe, sustainable, and resilient. Cities are growing at huge rates, and conditions of deteriorating QOL̛s are increasing in the form of poor access to services, and slums are remarkable, especially in the cities of the Middle East; hence, the research problem can arise from a lack of knowledge regarding the in determination of a way to assess the resilience of cities to develop mechanisms that will improve the quality of urban life. In this study, a tool called CRF has been applied for the assessment of the city's resilience principles of health and quality of life, economics and social, infrastructure and environmental systems, and the principle

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Publication Date
Thu Jul 27 2023
Journal Name
Buildings
Structural Behavior of Reactive Powder Concrete under Harmonic Loading
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Industrial buildings usually are designed to sustain several types of load systems, such as dead, live, and dynamic loads (especially the harmonic load produced by rotary motors). In general, these buildings require high-strength structural elements to carry the applied loads. Moreover, Reactive Powder Concrete (RPC) has been used for this purpose because of its excellent mechanical strength and endurance. Therefore, this study provides an experimental analysis of the structural behaviors of reinforced RPC beams under harmonic loads. The experimental program consisted of testing six simply supported RPC beams with lengths of 1500 mm, widths of 150 mm, and thicknesses of 200 mm under harmonic loading with varied frequencies between 1

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Publication Date
Mon Jun 30 2025
Journal Name
Ingénierie Des Systèmes D Information
Comparative Analysis of Four Programming Languages for Machine Learning
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Publication Date
Sun Jan 01 2023
Journal Name
Journal Of Pharmaceutical Negative Results
Characterization Synthesis Of Copper Oxide. Nanoparticles Application. A Review.
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