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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 Oct 01 2018
Journal Name
Materials Research Bulletin
Fabrication of CdSe nanoparticles sensitized TiO 2 nanotube arrays via pulse electrodeposition for photoelectrochemical application
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Publication Date
Fri May 01 2015
Journal Name
Transplantation Proceedings
Prevalence of Polyomavirus Among United Arab Emirates Kidney Transplant Recipients: Results From a Single Center
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Publication Date
Tue Jun 15 2021
Journal Name
Al-academy
The Utilization of Arabic Calligraphy to Inspire Modern Arabic Type Designs: ربا حسن أبو حسنة
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Arabic calligraphy is one of the greatest achievements of Islamic art. The visual form of Arabic calligraphy is the primary means of presenting ideas and messages for expressive communication in Arabic typefaces. Emerging computer technology with calligraphy is essential for effective visual designs; however, traditional typefaces are insufficient in number and quality to fulfill the requirements of the current Saudi industry. Thus, this research investigates the processes followed by graphic designers to create modern Arabic type designs inspired by Arabic calligraphy, and presents the characteristics of Arabic calligraphy. The research implemented a mixed experimental and descriptive method, exploring 10 typefaces designed by professio

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Publication Date
Thu Mar 01 2007
Journal Name
Al-khwarizmi Engineering Journal
An investigation into the performance of counter rotating floating ring journal under different working conditions
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The steady state performance of the counter rotating floating ring Journal bearing is analyzed with isothermal finite bearing theory. The effect of different parameters affecting the performance of the bearing (namely speed ratio, clearance ratio and radii ratio), have been investigated. The load carrying capacity of the bearing increasing with decreasing the radii ratio (R2/R1) of the ring and clearance ratio (c1/c2), in the other hand, the coefficient of friction increases with increasing the clearance and radii ratios, while decreases with incre4asing the bearing to journal speed ratio (γ). It is shown during this work that different operating conditions are greatly enhanced the performance

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Publication Date
Wed Apr 12 2017
Journal Name
Ibn Al-haitham Journal For Pure And Applied Sciences
The Optical Properties of Aluminum Doped CdO Thin Films Prepared by Vacuum Thermal Evaporation Technique
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   In this work, thin films of undoped and Al-doped CdO with (0.5, 1 and 2) wt.%  were prepared by using thermal vacuum evaporation on glass substrate at room  temperature. The optical absorption coefficient (α) of the films was determined from transmittance spectra in the range of wavelength (400-1100) nm. The spectral transmission and the optical energy band gap decrease from 75% and 2.24 eV to 20%  and 2.1 eV respectively depending upon the Al content in the films, also our studies include the calculation of  the optical constants (refractive index, extinction coefficient, real and imaginary part of dielectric constant) as a function of photon energy.  It is evaluated that the optical band gap of

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Publication Date
Wed May 29 2019
Journal Name
Iraqi Journal Of Physics
The influence of various pH values on the aerogel physical properties by sol-gel technique
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Hydrophobic silica aerogels were successfully preparation by an ambient pressure drying method from sodium silicate (Na2SiO3) with different pH values (5, 6, 7, 8, 9 and 10). In this study, acidic HCl (1M), a basic NH4OH (1M) were selected as a catalyst to perform the surface modification in a TMCS (trimethylchlorosilane) solution. The surface chemical modification of the aerogels was assured by the Fourier transform infrared (FTIR) spectroscopic studies. Other physical properties, such as pore volume and pore size and specific surface area were determined by Brunauer-Emmett- Teller (BET) method. The effect of pH values on the bulk density of aerogel. The sol–gel parameter pH value in the sol, have marked effects on the physical proper

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Publication Date
Wed Sep 01 2021
Journal Name
Journal Of Engineering
The Effect of Adding High-Density Polyethylene Polymer on the Engineering Characteristics for Sandy Soil
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The loose sand is subject to large settlement when it is exposed to high stresses. This settlement is due to the nature of the high drainage of sand, which displays foundations and constructions to a large danger. The densification of loose sandy soils is required to provide sufficient bearing capacity for the structures. Thus soil stabilization is used to avoid failure in the facilities. Traditional methods of stabilized sandy soil such as fly ash, bituminous, and cement often require an extended curing period. The use of polymers to stabilize sandy soils is more extensive nowadays because it does not require a long curing time in addition to being chemically stable. In this study, the effect of adding different percent

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Publication Date
Tue Mar 17 2020
Journal Name
Optical And Quantum Electronics
Photocatalytic activity of Ag-doped TiO2 nanostructures synthesized by DC reactive magnetron co-sputtering technique
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Publication Date
Tue Dec 13 2022
Journal Name
Emergent Materials
Spectroscopic characteristics of highly pure metal oxide nanostructures prepared by DC reactive magnetron sputtering technique
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In this work, metal oxide nanostructures, mainly copper oxide (CuO), nickel oxide (NiO), titanium dioxide (TiO2), and multilayer structure, were synthesized by the DC reactive magnetron sputtering technique. The effect of deposition time on the spectroscopic characteristics, as well as on the nanoparticle size, was determined. A long deposition time allows more metal atoms sputtered from the target to bond to oxygen atoms and form CuO, NiO, or TiO2 molecules deposited as thin films on glass substrates. The structural characteristics of the final samples showed high structural purity as no other compounds than CuO, NiO, and TiO2 were found in the final samples. Also, the prepared multilayer structures did not show new compounds other than th

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Publication Date
Tue May 01 2012
Journal Name
Iraqi Journal Of Physics
Early detection of breast cancer mass lesions by mammogram segmentation images based on texture features
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Mammography is at present one of the available method for early detection of masses or abnormalities which is related to breast cancer. The most common abnormalities that may indicate breast cancer are masses and calcifications. The challenge lies in early and accurate detection to overcome the development of breast cancer that affects more and more women throughout the world. Breast cancer is diagnosed at advanced stages with the help of the digital mammogram images. Masses appear in a mammogram as fine, granular clusters, which are often difficult to identify in a raw mammogram. The incidence of breast cancer in women has increased significantly in recent years.
This paper proposes a computer aided diagnostic system for the extracti

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