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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 Jun 01 2020
Journal Name
Life Sciences
Synthesis, characterization and anticancer activity in vitro evaluation of novel dicyanoaurate (I)-based complexes
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Publication Date
Sun Dec 17 2017
Journal Name
Al-khwarizmi Engineering Journal
Experimental and Prediction Using Artificial Neural Network of Bed Porosity and Solid Holdup in Viscous 3-Phase Inverse Fluidization
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In the present investigation, bed porosity and solid holdup in viscous three-phase inverse fluidized bed (TPIFB) are determined for aqueous solutions of carboxy methyl cellulose (CMC) system using polyethylene and polypropylene as  a particles with low-density and diameter (5 mm) in a (9.2 cm) inner diameter with height (200 cm) of vertical perspex column. The effectiveness of gas velocity Ug , liquid velocity UL, liquid viscosity μL, and particle density ρs on bed porosity BP and solid holdups εg were determined. The bed porosity increases with "increasing gas velocity", "liquid velocity", and "liquid viscosity". Solid holdup decreases with increasing gas, liquid

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Publication Date
Thu Nov 01 2018
Journal Name
Journal Of Economics And Administrative Sciences
The Impact of Technological Change in Process Design Decisions (Applied study in an organization)
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Abstract:

     Due to the importance of technology and the accompanying changes of the environment affecting companies that use the technology mainly in their work, especially as most companies live in an unstable dynamic environment, which motivated the researchers to choose the International Company for smart card (Keycard) as a field of research and find ways to them to face Those changes.

     The problem of the study was "limited attention to the components of technological change", which included research and development, innovation and information technology, which had an impact on the design decisions of the process (process selection, cust

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Publication Date
Sun Oct 01 2023
Journal Name
Baghdad Science Journal
Editorial: Current advances in anti-infective strategies
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Infectious diseases pose a global challenge, necessitating an exploration of novel methodologies for diagnostics and treatments. Since the onset of the most recent pandemic, COVID-19, which was initially identified as a worldwide health crisis, numerous countries experienced profound disruptions in their healthcare systems. To combat the spread of the COVID-19 pandemic, governments across the globe have mobilized significant efforts and resources to develop treatments and vaccines. Researchers have put forth a multitude of approaches for COVID-19 detection, treatment protocols, and vaccine development, including groundbreaking mRNA technology, among others.

This matter represents not only a scientific endeavor but also an essenti

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Publication Date
Wed Feb 18 2026
Journal Name
Journal Of Baghdad College Of Dentistry
Shear bond strength of stainless steel brackets bonded to porcelain surface treated with 1.23% acidulated phosphate fluoride gel compared to hydro fluoric acid with silane coupling agent (In vitro comparative study)
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Background: With the increasing demands for adult orthodontics, a growing need arises to bond attachments to porcelain surfaces. Optimal adhesion to porcelain surface should allow orthodontic treatment without bond failure but not jeopardize porcelain integrity after debonding.The present study was carried out to compare the shear bond strength of metal bracket bonded to porcelain surface prepared by two mechanical treatments and by using different etching systems (Hydrofluoric acid 9% and acidulated phosphate fluoride 1.23%). Materials and Methods: The samples were comprised of 60 models (28mm *15mm*28mm) of metal fused to porcelain (feldspathic porcelain). They were divided as the following: group I (control): the porcelain surface left u

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Publication Date
Sat Mar 30 2019
Journal Name
Iraqi Journal Of Chemical And Petroleum Engineering
Prediction of Fracture Pressure Gradient in Halfaya Oilfield
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   Fracture pressure gradient prediction is complementary in well design and it is must be considered in selecting the safe mud weight, cement design, and determine the optimal casing seat to minimize the common drilling problems. The exact fracture pressure gradient value obtained from tests on the well while drilling such as leak-off test, formation integrity test, cement squeeze ... etc.; however, to minimize the total cost of drilling, there are several methods could be used to calculate fracture pressure gradient classified into two groups: the first one depend on Poisson’s ratio of the rocks and the second is fully empirical methods. In this research, the methods selected are Huubert and willis, Cesaroni I, Cesaroni II,

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Publication Date
Mon Mar 23 2020
Journal Name
Baghdad Science Journal
Compact MIMO Slots Antenna Design with Different Bands and High Isolation for 5G Smartphone Applications
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 In this paper, two elements of the multi-input multi-output (MIMO) antenna had been used to study the five (3.1-3.55GHz and 3.7-4.2GHz), (3.4-4.7 GHz), (3.4-3.8GHz) and (3.6-4.2GHz) 5G bands of smartphone applications that is to be introduced to the respective US, Korea, (Europe and China) and Japan markets. With a proposed dimension of 26 × 46 × 0.8 mm3, the medium-structured and small-sized MIMO antenna was not only found to have demonstrated a high degree of isolation and efficiency, it had also exhibited a lower level of envelope correlation coefficient and return loss, which are well-suited for the 5G bands application. From the fabrication of an inexpensive FR4 substrate with a 0.8 mm thickness level, a loss tang

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Publication Date
Fri Feb 08 2019
Journal Name
Iraqi Journal Of Laser
Nanosecond Nd: YAG Laser Surface Cleaning of Metals and Marbles
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Laser cleaning of materials’ surfaces implies the removal of deposited pollutants without affecting the material. Nanosecond Nd:YAG pulsed laser, operating at 1064 nm and 532nm, was utilized. Different laser intensities and number of pulses were used on metallic and non-metallic surfaces under O2 and Ar environments to remove metal oxide and crust. Cleaning efficiency was studied by optical microscope. The results indicated the superiority of 1064 nm over the 532 nm wavelength without any detectable damage to materials’ surfaces. Marble cleaned in Oxygen gas environment was better than in Ar gas.

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Publication Date
Sun Dec 30 2018
Journal Name
Advances In Remote Sensing And Geo Informatics Applications
Correlation Between Surface Modeling and Pulse Width of FWF-Lidar
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Publication Date
Wed Aug 16 2023
Journal Name
Journal Of Humanities And Social Sciences Research
Meditative Thinking and its Relationship to the Optional Dynamic Formation of Female Students
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Gymnastics play from sports games that need to use appropriate methods and strategies that address mental abilities and that let the learner create and think about better performance with the supervision and guidance of the teacher. The researcher has chosen meditative thinking, which is a kind of thinking that needs to be taken care of. It is thinking about the situation in front of the individual, analysing it to his elements and drawing up plans that need to be understood with a view to reaching the results required by the situation and evaluating the results in the light of the plans. The analysis of the situation looks to different elements and look for internal relationships between these elements in this case. The problem is that fem

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