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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
Fri Oct 01 2021
Journal Name
Civil Engineering Journal
Steel Fiber Enhancement upon Punching Shear Strength of Concrete Flat Plates Exposed to Fire Flame
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In this study, the effect of fire flame on the punching shear strength of steel fiber reinforced concrete flat plates was experimentally investigated using nine half-scale specimens with dimensions of 1500×1500 mm and a total thickness of 100 mm. The main investigated variables comprised the steel fiber volume fraction 0, 1, and 1.5% and the burning steady state temperature 500 and 600 °C. The specimens were divided into three groups, each group consists of three specimens. The specimens in the first group were tested with no fire effect to be the reference specimens, while the others of the second and third groups were tested after being exposed to fire-flame effect. The adopted characteristics of the fire test were; (one hour) b

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Publication Date
Sat Feb 01 2020
Journal Name
Iop Conference Series: Materials Science And Engineering
Using GIS Technique for evaluating water quality of Abu Zarag marsh during the flood season
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Abstract<p>This research deals with the most important heritage in Iraq, which are the Iraqi marshes, especially Abu Zarag marsh in Al-Nasiriyah city south of Iraq. The research is divided into two parts. The first part deals with evaluating the water quality parameters of Abu Zarag marsh for the period from December 2018 to April 2019 which is the flooding season. The parameters are Temperature, pH, Electrical Conductivity, Total Dissolved Solids, Alkalinity, Total Hardness, Turbidity, Dissolved Oxygen, Sulfate, Nitrate. The second part is a comparison between the water quality parameters during the recent period with the same period during the previous years from 2014 to 2019. The results are </p> ... Show More
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Publication Date
Fri Jun 30 2023
Journal Name
نسق
the effect of the semantic map strategy on predictive thinking among fifth grade femal students
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Publication Date
Sun Jul 12 2020
Journal Name
Medico-legal Update
New Record of the Genus Hydrotaea Robineau-Desvoidy, 1830 (Diptera, Muscidae) from Kerbala City, Iraq
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Publication Date
Tue Jun 01 2021
Journal Name
مجلة جامعة الانبار للعلوم البدنیة والریاضیة
The effect of the flipped classroom on cognitive achievement Some basic football skills for students
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The aim of the research is to design a test with cognitive achievement through the use of the inverted class strategy for some basic soccer skills for gyms for first-average students, within the curriculum of the Ministry of Education, where the researcher used the experimental approach. For the same division (B) and the number of each group (10) students, i.e. the total total of the research sample (20) students, and the pre-test for the research sample was applied through the design of the test prepared by the research after which the educational program with the strategy was applied to the research sample and continued (8) weeks after Completion of the tutorial has been post-tested for the research sample, In it, he reached significant r

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Publication Date
Sun Dec 04 2022
Journal Name
Jordan Journal Of Biological Sciences
The Biological Effect of ZnO Nanoparticles Produced by Using Petroselinum crispum Extract against Candida spp
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Non-thermal or cold plasma create many reactive species and charged particles when brought into contact with plant extracts. The major constituents involve reactive oxygen species, reactive nitrogen species and plasma ultra-violets. These species can be used to synthesize biologically important nanoparticles. The current study addressed the effect of the green method-based preparation approach on the volumetric analysis of Zn nanoparticles. Under different operating conditions, the traditional thermal method and the microwave method as well as the plasma generation in dielectric barrier discharge reactor were adopted as a preparation approach in this study. The results generally show that the type of method used plays an important rol

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Scopus
Publication Date
Sun Jan 01 2023
Journal Name
International Conference On Scientific Research &amp; Innovation (icsri 2022)
Investigating the capability of MCM-41 nanoparticle for COD removal from Iraqi petroleum refinery wastewater
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Publication Date
Mon Jun 28 2021
Journal Name
Journal Of Engineering
Effective quality control of a municipal wastewater treatment plant using Geographic information systems: A Review
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Inefficient wastewater disposal and wastewater discharge problems in water bodies have led to increasing pollution in water bodies.  Pollutants in the river contribute to increasing the biological oxygen demand (BOD), total suspended solids (SS), total dissolved solids (TDS), chemical oxygen demand (COD), and toxic metals render this water unsuitable for consumption and even pose a significant risk to human health. Over the last few years, water conservation has been the subject of growing awareness and concern throughout the world, so this research focused on review studies of researches that studied the importance of water quality of wastewater treated disposal in water bodies and modern technology to management w

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Publication Date
Tue Jan 01 2008
Journal Name
Tikrit Journal Of Engineering Sciences
Nonlinear Analysis of CFRP- Prestressed Concrete Beams Subjected to Incremental Static Loading by Finite Elements
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Publication Date
Sun Mar 02 2014
Journal Name
Baghdad Science Journal
Rapid Detection of Aspergillus flavus isolates producing aflatoxin using UV light on different culture media
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This study included the isolation and identification of Aspergillus flavus isolates associated with imported American rice grains and local corn grains which collected from local markets, using UV light with 365 nm wave length and different media (PDA, YEA, COA, and CDA ). One hundred and seven fungal isolates were identified in rice and 147 isolates in corn.4 genera and 7 species were associated with grains, the genera were Aspergillus ,Fusarium ,Neurospora ,Penicillium . Aspergillus was dominant with occurrence of 0.47% and frequency of 11.75% in rice grains whereas in corn grains the genus Neurospora was dominant with occurrence of 1.09% and frequency 27.25% ,results revealed that 20 isolates out of 50 A. flavus isolates were able

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