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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
Sun Jun 01 2014
Journal Name
International Journal Of Inventive Engineering And Science,
Increase the Capacity Amount of Data Hiding to Least Significant BIT Method
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Publication Date
Sun Jul 12 2020
Journal Name
International Journal Of Research In Social Sciences And Humanities
THE USE OF PRODUCT LIFE CYCLE ASSESSMENT TECHNOLOGY TO ACHIEVE PRODUCT SUSTAINABILITY
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This research aims to demonstrate the knowledge pillars of the product life cycle assessment technique and how to measure the cost according to this technique, and to clarify its role in reducing costs, improving product quality and optimizing the use of available resources, and a set of results has been reached, the most important of which are: The separation of environmental costs through the use of product life cycle assessment technique helps the Management in handling the increase of these costs, reducing the rates of environmental pollution and preserving resources, which contributes to achieving the sustainability of the product, and based on the results obtained, a set of recommendations were presented, the most important of which w

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Publication Date
Thu Jun 09 2022
Journal Name
Iraqi Journal Of Pharmaceutical Sciences ( P-issn 1683 - 3597 E-issn 2521 - 3512)
Microencapsulation of Green Coffee Beans (Coffea canephora) Extract using Whey Protein Concentrate
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Coffee bean contains bioactive compounds including caffeine and chlorogenic acid (CGA) that have a stimulant effect and are used for combating fatigue and drowsiness, and enhancing alertness. However, when the coffee bean was processed in the form of green coffee bean (GCB) extract, it has an unpleasant flavour and limitations instability, activity, and bioavailability. This study aimed to produce microcapsules of the GCB (Coffea canephora) ethanolic extract containing considerable amounts of the bioactive compounds for nutraceutical supplements. The GCB ethanolic extract was microencapsulated by spray drying using a whey protein concentrate (WPC) biopolimer. The particle size (PSA), morphology (SEM), and physicochemical charact

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Publication Date
Mon Jun 06 2022
Journal Name
Journal Of Experimental Agriculture International
Some Aspects of Life for Egg Parasite Pseudoligosita babylonica Viggiani (Hymenoptera: Trichogrammatidae)
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Due to the importance of egg parasitoids inthe natural and biological control of economically important insects, including egg parasitoid Pseudoligositaba bylonica Viggiani on dubas bug, the spread of the parasitoid and population distribution of parasitoid, In order to estimate the role of parasitoid as one of the biological factors in decreasing population density of dubas bug on date palm. Some aspects of the life of parasitoids were also studied, including the role of insect parasitoids in organizing the population of their families, geographical distribution and hosts range of genus Pseudoligosita, seasonal presence of parasitoid Pseudoligositaba bylonica Viggiani (Hymenoptera: Trichogrammatidae) , life studies and percentages

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Publication Date
Tue Jan 08 2019
Journal Name
Iraqi Journal Of Physics
The effects of laser intensities on nonlinear properties for Ag nanoparticles colloid
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A huge potential from researchers was presented for enhancing the nonlinear optical response for materials that interacts by light. In this work, we study the nonlinear optical response for chemically prepared nano- fluid of silver nanoparticles in de-ionized water with TSC (Tri-sodium citrate) protecting agent. By the means of self-defocusing technique and under CW 473 nm blue laser, the reflected diffraction pattern were observed and recorded by CCD camera. The results demonstrate that, the Ag nano-fluid shows a good third order nonlinear response and the magnitude of the nonlinear refractive index was in the order of 10−7 cm2/W. We determine the maximum change of the nonlinear refractive index and the related phase shift for the mat

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Publication Date
Tue Jan 01 2013
Journal Name
Iraqi Journal Of Physics
Describing the Wavefront Aberrations of the Hexagonal Aperture Using Modified Zernike Polynomials
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n Segmented Optical Telescope (NGST) with hexagonal segment of spherical primary mirror can provide a 3 arc minutes field of view. Extremely Large Telescopes (ELT) in the 100m dimension would have such unprecedented scientific effectiveness that their construction would constitute a milestone comparable to that of the invention of the telescope itself and provide a truly revolutionary insight into the universe. The scientific case and the conceptual feasibility of giant filled aperture telescopes was our interested. Investigating the requirements of these imply for possible technical options in the case of a 100m telescope. For this telescope the considerable interest is the correction of the optical aberrations for the coming wavefront, th

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Publication Date
Sun Feb 17 2019
Journal Name
Iraqi Journal Of Physics
Classification of the galaxy Milky Way using variable precision rough sets technique
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Astronomy image is regarded main source of information to discover outer space, therefore to know the basic contain for galaxy (Milky way), it was classified using Variable Precision Rough Sets technique to determine the different region within galaxy according different color in the image. From classified image we can determined the percentage for each class and then what is the percentage mean. In this technique a good classified image result and faster time required to done the classification process.

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Publication Date
Wed Dec 14 2016
Journal Name
Journal Of Baghdad College Of Dentistry
Evaluation of Mandibular Third Molar Position by Using Space-Width Ratio Method
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Background: The prediction of changes in the mandibular third molar position and eruption is an important clinical concern because third molar retention may be beneficial for orthodontic anchorage. The aims of this study were to assess the mandibular third molar position by using medical CT scan and lateral reconstructed radiograph and evaluate gender differences. Materials and Methods: The sample of present study consisted of 39 patients (18 males and 21 females) with age range 11-15 years who were attending at Al-Suwayra General Hospital/ the Computerized Tomography department. The distance from anterior edge of ramus to distal surface of permanent mandibular second molar and mesio-distal width of developing mandibular third molar were

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Publication Date
Tue Dec 30 2025
Journal Name
Journal Of Baghdad College Of Dentistry
Local drug delivery systems for treating periodontal diseases (A review of literature)
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In this review of literature, the light will be concentrated on the local drugs delivery systems for treating the periodontal diseases. Principles, types, advantages and indications of each type will be discussed in this paper.

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Publication Date
Tue Aug 01 2023
Journal Name
Journal Of Engineering
Flexural Behavior of Reinforced Rubberized Reactive Powder Concrete Beams under Repeated Loads
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Non-biodegradability of rubber tires contributes to pollution and fire hazards in the natural environment. In this study, the flexural behavior of the Rubberized Reactive Powder Concrete (RRPC) beams that contained various proportions and sizes of scrap tire rubber was investigated and compared to the flexural behavior of the regular RPC. Fresh properties, hardened properties, load-deflection relation, first crack load, ultimate load, and crack width are studied and analyzed. Mixes were made using micro steel fiber of the straight type, and they had an aspect ratio of 65. Thirteen beams were tested under two loading points (Repeated loading) with small-scale beams (1100 mm, 150 mm, 100 mm) size.

The fine aggregate

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