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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
Mon Dec 16 2019
Journal Name
Journal Of Accounting And Financial Studies ( Jafs )
Technological Maturity and its role in reinforcing the quality of auditing: An analytical study in Iraqi audit offices
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This paper discusses the role of Auditors' Technological Maturity in reinforcing the quality of auditing profession, through focusing on the concepts of Technological Maturity and quality of auditing profession, as well as designing a proposed model for Technological Maturity which includes five evolutionary and sequential stages, and this proposed model would contribute to reinforce the quality of auditing. This proposed model will be employed in the field of auditing profession because the importance of the development and investment in this profession and the importance of the need for specialized knowledge in Information Technology, and the result of a proposed model is development of technological knowledge for the auditor to reach

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Publication Date
Tue Jan 01 2019
Journal Name
Technologies And Materials For Renewable Energy, Environment And Sustainability: Tmrees19gr
The use of cold atmospheric plasma in pentostam enhancement as Leishmaniasis treatment in vitro
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This study illustrates in vitro effect of cold atmospheric plasma (CAP) on the treatment of Leishmania. In addition, the study evaluated the effect of drug treatment (pentostam) and the combination treatment of pentostan and CAP at different doses and incubation time 24 h in order to assess the most effective treatment. The duration of the cold plasma doses was 1 min, 2 min and 3 min, while the pentostam doses were 2.5 µg/ml and 5 µg/ml. The combinations therapies included combining the three cold plasma doses with the pentostam doses to test 6 combinations of treated in vitro. The maximum growth inhibition was given by combination treated 46% and 44% for donovani and tropica leishamnia respectively; these results give an indi

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Publication Date
Sun Mar 07 2010
Journal Name
Baghdad Science Journal
Serum ceruloplasmin ,copper and iron levels as a risk factors for coronary heart diseases(CHD)
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Ceruloplasmin (Cp) is one of the acute phase protein, in this review ,we studied the level of ceruloplasmin with copper (Cu) and iron in 90 patients with coronary heart diseas ( those patients are divided into three groups, whom are stable angina , unstable angina and myocardial infarction compared with 30 healthy volunteers) and the roles of them as diagnostic and prognostic tools.The diagnosis was attend by a clinical examination carried out by the consult medical staff in Ibn AL-Nafis hospital. The result: ceruloplasmin recorded a significantly(p<0.05)higher level in all patient groups compared with the control, so this result supports the hypothesis that a high serum ceruloplasmin level is a risk factor for coronary heart di

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Publication Date
Thu Jan 10 2019
Journal Name
Journal Of The College Of Education For Women
Intellectual and Religious Characteristics Andalusion Societ Image Beni Al-Ahmar Era Poetry as a model
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The intellectual and religious characteristics were an influential presence in the same Andalusian poet, especially among the poets of Beni El-Ahmar because they are part of the heritage of poets, and that is to push them towards the glory of this heritage and to take care of it and benefit from its inclusion, inspiration and similarity.

That this inflection on the poetic heritage is justified by the poets of the sons of the Red were inclined to preserve the inherited values, especially as it was related to their poetry, especially that the Andalusian poet did not find embarrassment in the inspiration of heritage and emerged when he mentioned the homes and the ruins and the camel and the journey, although the community Andalusian

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Publication Date
Sat Nov 01 2025
Journal Name
Construction And Building Materials
Polyalphaolefin as a potential modifying agent for hard asphalt cement: Physical, rheological, and chemical characterization
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Hard-grade asphalt binders like AC20-30 typically exhibit excessive stiffness, reduced penetration, and compromised workability, necessitating modification before use in paving applications. This study evaluates the efficacy of regular polyalphaolefin (PAO), a synthetic olefin-based lubricant, as a performance-enhancing modifying agent for such binders. AC20-30 was blended with PAO at dosages ranging from 2 wt.% to 10 wt.%, and the modified binders were characterized via penetration, ductility, softening point, and rotational viscosity measurements, alongside advanced rheological and chemical-morphological analyses. Incorporating PAO in AC20-30 asphalt progressively reduced the binder stiffness and enhanced its flexibility, with all modifie

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Publication Date
Mon Jan 01 2024
Journal Name
2nd International Conference For Engineering Sciences And Information Technology (esit 2022): Esit2022 Conference Proceedings
ZnO nanostructures as low concentration NO2 gas sensor and impact the temperature on sensing properties
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Zinc oxide (ZnO) nanostructures were synthesized through the hydrothermal method at various conditions growth times (6,7 and 8 hrs.) and a growth temperature (70, 90, and 100 ºC). The prepared ZnO nanostructure samples were described using scanning electron microscopy (SEM) and X-ray diffractometer to distinguish their surface morphologies and crystal structures. The ZnO samples were confirmed to have the same crystal type, with different densities and dimensions (diameter and length). The obtained ZnO nanostructures were used to manufacture gas sensors for NO2 gas detection. Sensing characteristics for the fabricated sensor to NO2 gas were examined at different operating temperatures (180, 200, 220, and 240) ºC with a low gas concentrati

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Publication Date
Tue Jan 01 2019
Journal Name
الأستاذ
Teaching-learning design according to constructivist theory models and its impact on the achievement of chemistry among second-year intermediate school female students
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Publication Date
Thu Jun 27 2024
Journal Name
Iraqi Journal Of Pharmaceutical Sciences( P-issn 1683 - 3597 E-issn 2521 - 3512)
Impact of Gliclazide Modified Release or Glimepiride as Add-on Therapy to Metformin on Glycemic and Oxidative Stress Parameters in Type 2 Diabetic Patients
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Background: Type 2 diabetes mellitus is a condition characterized by an elevation of oxidative stress, which has been implicated in diabetic progression and its vascular complications. Aim: Assessing the impact of gliclazide modified release (MR) versus glimepiride on oxidative stress markers, glycemic indices, lipid profile, and estimated glomerular filtration rate in uncontrolled type 2 diabetic patients on metformin monotherapy. Methods: This was an observational comparative study conducted in Thi-Qar specialized diabetic, endocrine, and metabolism center. Sixty-six patients were randomized into two groups based on the addition of the sulfonylureas (SUs). Group 1 (33 patients) was on gliclazide MR, whereas Group 2 (33 patients)

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Publication Date
Fri May 10 2019
Journal Name
Research Journal Of Chemistry And Environment
Solid Phase Extraction of Theophylline in Aqueous Solutions by Modified Magnetic Iron Oxide Nanoparticles as an Extractor Material and Spectrophotometry Technique for the Determination
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new, simple and fast solid-phase extraction method for separation and preconcentration of trace theophylline in aqueous solutions was developed using magnetite nanoparticles (MIONPs) coated with aluminium oxide (AMIONPs) and modified with palmitate (P) as an extractor (P@AMIONPs). It has shown that the developed method has a fast absorbent rate of the theophylline at room temperature. The parameters that affect the absorbent of theophylline in the aqueous solutions have been investigated such as the amount of magnetite nanoparticle, pH, standing time and the volume, concentration of desorption solution. The linear range, limit of quantification (LOQ) and limit of detection (LOD) for the determination of theophylline were 0.05-2.450 μg mL-

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Publication Date
Tue Oct 01 2019
Journal Name
Journal Of Engineering
Effect of laser process an inclined surface cutting of mild steel then analysis data statistically by RSM
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The regression analysis process is used to study and predicate the surface response by using the design of experiment (DOE) as well as roughness calculation through developing a mathematical model. In this study; response surface methodology and the particular solution technique are used. Design of experiment used a series of the structured statistical analytic approach to investigate the relationship between some parameters and their responses. Surface roughness is one of the important parameters which play an important role. Also, its found that the cutting speed can result in small effects on surface roughness. This work is focusing on all considerations to make interaction between the parameters (position of influenc

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