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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 Jun 07 2023
Journal Name
Journal Of Educational And Psychological Researches
Job Satisfaction for Educational Counselors: General Directorate of Education Rusafa II
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The current research aims to measure the job satisfaction of educational counselors in the general directorate of education of the second Rusafa in the ministry of education of Iraq. Moreover, it aims to identify the significant differences in job satisfaction according to the gender (Male-Female), the length of service (less than 15 years more than 15 years), and the relationship between these two variables. To achieve the objectives of the research, the researcher developed a scale to measure job satisfaction. This tool was applied to sample of (100) educational counselors selected randomly. The results showed that educational counselors have job satisfaction, in which males are more satisfied in their job than females. The results als

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Publication Date
Sat Jun 01 2024
Journal Name
Baghdad Science Journal
Extraction of Caffeine from Spent Coffee Ground by Solid-liquid Extraction
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يهدف البحث الحالي إلى الاستفادة من القهوة المستهلكة , كمادة وسيطة حيث تعد القهوة المستهلكة من المخلفات المضرة للبيئة الاستخراج الكافيين الطبيعي والذي يعد مادة ذات نشاط حيوي واهمية, وتحديد العوامل الفعالة في كفاءة عملية الاستخلاص من حيث تركيز الكافيين. تضمنت المتغيرات الرئيسية المدروسة وقت الاستخلاص  0-150 دقيقة  ، ودرجة الحرارة  25-55 درجة مئوية  ، وسرعة الخلط  180-450 دورة في الدقيقة  ،   ودرجة الحموضة العالق

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Publication Date
Fri Sep 06 2024
Journal Name
Journal Of Optics
Synthesis of N-A cysteine-capped CdTe QDs for optical biosensing
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In this investigation, water-soluble N-Acetyl Cysteine Capped-Cadmium Telluride QDs (NAC/CdTe nanocrystals), utilizing N-acetyl cysteine as a stabilizer, were prepared to assess their potential in differentiating between DNA extracted from pathogenic bacteria (e.g. Escherichia coli isolated from urine specimen) and intact DNA (extracted from blood of healthy individuals) for biomedical sensing prospective. Following the optical characterization of the synthesized QDs, the XRD analysis illustrated the construction of NAC-CdTe-QDs with a grain size of 7.1 nm. The prepared NAC-CdTe-QDs exhibited higher PL emission features at of 550 nm and UV-Vis absorption peak at 300 nm. Additionally, the energy gap quantified via PL and UV–Vis were 2.2 eV

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Publication Date
Tue Dec 01 2009
Journal Name
Iraqi Journal Of Physics
Two-dimensional Crystallization of Silica nanospheres using Coplanar DC Electric field
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Abstract:Two-dimensional crystal has been achieved and controlled with the aid of DC electric field applied between two electrodes at 5 millimeters separating distance between them. Sol-gel method has been used to prepared nanosilica particle which used in this work as well as TiO2 nanopaowder. The assembly of the silica particles is due to the interaction between the electrical force, the particles dipole, and the interaction between the particles themselves. When a DC voltage is applied, the particles accumulated and crystallized on the surface between the electrodes. The Light diffraction demonstrates that the hexagonal crystal is always oriented with one axis along the direction of the field. The particles disassemble when the field is

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Publication Date
Thu Sep 01 2022
Journal Name
Physical Chemistry Research
Dielectric Properties of Ultra-Low Dielectric Constant PVA-Pentaerythritol/MnO2 Nanocomposite
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this work, a simple method was used to prepare the MnO2 nanoparticles. These nanoparticles then were characterized by several techniques, such as X-ray diffraction, Fourier transform infrared spectroscopy, scanning electron microscopy (SEM) and atomic force microscope (AFM). The results showed that the diffraction peak of MnO2 nanoparticles was similar to that of standard data. The images of AFM and SEM indicated that the MnO2 nanorods were growing from the MnO2 nano spherical shape. PVA-pentaerythritol/MnO2 nanocomposite films were fabricated by evaporating casting method. The dielectric constant and loss tangent of P-Ery/MnO2 films were measured between 10 kHz and 1 MHz using LCR. As the content of MnO2 increased, the dielectric constant

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Publication Date
Sat Jul 22 2023
Journal Name
Journal Of Engineering
Investigation Parameters of Resistance Spot Welding For AA1050 Aluminum Alloy Sheets
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The parameters of resistance spot welding (RSW) performed on low strength commercial aluminum sheets are investigated experimentally, the performance requirements and weldability issues were driven the choice of a specific aluminum alloy that was AA1050. RSW aluminum alloys has a major problem of inconsistent quality from weld to weld comparing with welding steel
alloys sheet, due to the higher thermal conductivity, higher thermal expansion, narrow plastic temperature range, and lower electrical resistivity. Much effort has been devoted to the study of describing the relation between the parameters of the process (welding current, welding time, and electrode force) and weld strength. Shear-tensile strength tests were performed to ind

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Publication Date
Sun Jun 11 2017
Journal Name
Al-academy
Performance difficulties of Sharif Muhiyddin Haider’s musical works among Oud students
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This research focuses on the difficulties that face Oud's students' in the performance of Sharif Muheyddin Haider musical works. In addition, this research suggests solutions to overcome these difficulties for make it easier to play Haider's musical works. This research also addressed important topics of great relevance the title, problem and the research's aims. Moreover, Procedures of this research adopted the descriptive approach (content analysis) to attain the research's aims. Furthermore, results and discussions where covered, and conclusions of the appropriate academic solutions were achieved to overcome the performance difficulties of Haider's musical works among Oud's students'. At the end, the research presents a set of recomme

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Publication Date
Wed Sep 01 2021
Journal Name
Iop Conference Series: Earth And Environmental Science
Improving the Properties of Asphalt Concrete Mixtures Using Iron Filling Wastes
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Publication Date
Sun Dec 01 2019
Journal Name
Journal Of Economics And Administrative Sciences
Using Markov chains to forecast the exports of Iraqi crude oil
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       In this paper, the topic of forecasting the changes in the value of Iraqi crude oil exports for the period from 2019 to 2025, using the Markov transitional series based on the data of the time series for the period from January 2011 to November 2018, is real data obtained from the published data of the Central Agency Of the Iraqi statistics and the Iraqi Ministry of Oil that the results reached indicate stability in the value of crude oil exports according to the data analyzed and listed in the annex to the research.

Keywords: Using Markov chains

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Publication Date
Tue Dec 21 2021
Journal Name
Journal Of Engineering Mathematics
Fluid inflow from a source on the base of a channel
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