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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 Jul 01 2012
Journal Name
American Journal Of Veterinary Research
Effect of brachycephalic, mesaticephalic, and dolichocephalic head conformations on olfactory bulb angle and orientation in dogs as determined by use of in vivo magnetic resonance imaging
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Abstract<p><bold>Objective</bold>—To determine the effect of head conformation (brachycephalic, mesaticephalic, and dolichocephalic) on olfactory bulb angle and orientation in dogs by use of in vivo MRI.</p><p><bold>Animals</bold>—40 client-owned dogs undergoing MRI for diagnosis of conditions that did not affect skull conformation or olfactory bulb anatomy.</p><p><bold>Procedures</bold>—For each dog, 2 head conformation indices were calculated. Olfactory bulb angle and an index of olfactory bulb orientation relative to the rest of the CNS were determined by use of measurements obtained from sagittal T2-weighted MRI images.</p><p><bold>R</bold></p> ... Show More
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Publication Date
Tue Dec 01 2020
Journal Name
Baghdad Science Journal
Conductivity Study of DTAB in Water and Ethanol-Water Mixture in the Presence and Absence of ZnSO4
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The physicochemical behaviour of dodecyltrimethylammonium bromide (DTAB) in water and ethanol-water mixture in the presence and absence of ZnSO4 were studied by measuring the conductivity at 298.15 K. The pre-micellar (S1) and post-micellar slopes (S2) were obtained and calculated the degree of dissociation (α) and the critical micelle concentration (cmc). With an increase in ethanol content, the cmc and α of DTAB increased whereas, in the presence of ZnSO4, the cmc and α decreased. By using cmc and α, thermodynamic properties as the standard free energy of micellization ( ) were evaluated. With an increase in ethanol content, the negative values of  are decreased indicating less spont

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Publication Date
Sat Mar 30 2024
Journal Name
Civil Engineering And Architecture
Assessing Environmental Sustainability and Design Integration in the Context of District 838, Al-Dawra, Baghdad, Iraq - An Analysis of Urban Multifunctional Land Uses
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This research explores the intricate relationship between environmental sustainability and urban design in Al-Jumhuriya Neighborhood, Baghdad, reflecting urban development challenges and opportunities. It highlights the need to balance growth, functionality, and quality of life with environmental responsibility in urban areas worldwide. The research includes a literature review on environmental sustainability in urban design and the utilization of multifunctional land in contemporary cities. The research employs a mixed-methods approach, combining quantitative and qualitative data collection methods. Survey results show a diverse range of perspectives, indicating concerns about air quality and local regulations but also positive views on co

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Publication Date
Mon Jul 01 2019
Journal Name
Ceramics International
Surface structural features and optical analysis of nanostructured Cu-oxide thin film coatings coated via the sol-gel dip coating method
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Publication Date
Sun Jun 01 2014
Journal Name
International Journal Of Advanced Research In Computer Science And Software Engineering
Medical Image Compression using Wavelet Quadrants of Polynomial Prediction Coding & Bit Plane Slicing
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Publication Date
Mon Jul 01 2019
Journal Name
Iop Conference Series: Materials Science And Engineering
Study the Effect of Cyperus Rotundus Extracted as Mouthwash on the Corrosion of Dental Amalgam
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Many extracted material were used as mouthwash to settle different kinds of oral fungi and bacteria. In this study an extractive of Cyperus rotundus plant E.C.R. which is very active as a mouthwash, was used in concentration range (10-25) ppm in artificial saliva at pH=6.4 and temperature range (288-318) K, to study it’s inhibitory effect on the corrosion of dental amalgam. Potentiostatic and cyclic polarization were used to follow this study. The presence of E.C.R. lead to shift the corrosion potential to the active direction and decreased the corrosion rate to about 98.87%, the inhibition action of E.C.R. resulting from the adsorption of C.R.E. layer between amalgam and saliva as FTIR spectrums shows, where the variety of FTIR adsorptio

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Publication Date
Sun Jan 27 2019
Journal Name
Journal Of The College Of Education For Women
The Inauguration of Faisal Bin Al -husain as Iraq King (A Study of British Documents)
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Husain as a king of Iraq.
This paper deals with the British communication with faisel . then Winston Churchill's speech in British common house .then fodlowed by arriving faisal to Iraq after that the referend um faisel .
The his claims of British maneuver lastly coronation on faisal & his inauguration as a king of Iraq.

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Publication Date
Sat Jan 01 2022
Journal Name
Lecture Notes In Civil Engineering
Evaluation the Level of Service of Signalized Intersection: Al-Amreia Intersection as a Case Study
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Abstract<p>One of the main element in the network is the intersection which consider as the critical points because there are many conflict in this element. The capability and quality of operation of an intersection was assessed to provide a better understanding of the network's traffic efficiency. In Baghdad city, the capital of/Iraq the majority of the intersections are operated under the congestion status and with level of service F, therefore theses intersection are consider as high spot point of delay in the network of Baghdad city. In this study we selected Al-Ameria signalized intersection as a case study to represent the delay problem in the intersections in Baghdad. The intersection is located in the w</p> ... Show More
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Publication Date
Fri Oct 10 2025
Journal Name
Natural And Life Sciences Communications
Influence of Sandblasting on Surface Roughness and Shear Bond Strength of Silicone Soft Liner Applied to 3D Printed Acrylic Denture Bases Material
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Removable dental prostheses remain a reliable treatment for edentulous patients. Conventional fabrication requires multiple steps, whereas computer-aided design and manufacturing (CAD-CAM), particularly 3D printing, offers faster and more cost-effective alternatives. This in vitro study aimed to evaluate the effect of sandblasting on surface roughness and shear bond strength of silicone soft liner bonded to 3D-printed and heat-cured acrylic denture base materials. Eighty specimens were divided into four groups: heat-cured control, 3D-printed control, heat-cured sandblasted, and 3D-printed sandblasted. Surface roughness was measured using a profilometer, while shear bond strength was tested with a universal testing machine. D

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Publication Date
Tue Aug 15 2023
Journal Name
Al-academy
The influences of fashion on the design of fabrics and fashion at the time of contemporary social transformations
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The design of fabrics and fashion is manifested by aesthetic advantages betting with the movement of society in its quest to develop as an independent art in itself that is linked to the values and aesthetic concepts of other arts and what appears in them of intellectual systems calling for renewal and modernity. Which brought about a wide change in public taste, as well as a desire for innovation . Which made fashion an interesting aesthetic phenomenon and taste is always subject to change constantly to comply with the social variables that occur in human life, as the fashion that appears in a certain era of time and takes a great distance from spreading as something new and out of the ordinary is in fact the fruit of the development of

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