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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 Dec 04 2022
Journal Name
Jordan Journal Of Biological Sciences
The Biological Effect of ZnO Nanoparticles Produced by Using Petroselinum crispum Extract against Candida spp
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Non-thermal or cold plasma create many reactive species and charged particles when brought into contact with plant extracts. The major constituents involve reactive oxygen species, reactive nitrogen species and plasma ultra-violets. These species can be used to synthesize biologically important nanoparticles. The current study addressed the effect of the green method-based preparation approach on the volumetric analysis of Zn nanoparticles. Under different operating conditions, the traditional thermal method and the microwave method as well as the plasma generation in dielectric barrier discharge reactor were adopted as a preparation approach in this study. The results generally show that the type of method used plays an important rol

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Publication Date
Wed Dec 02 2020
Journal Name
Iraqi Journal Of Applied Physics
Characterization of Multilayer Highly-Pure Metal Oxide Structures Prepared by DC Reactive Magnetron Sputtering Technique
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In this work, multilayer nanostructures were prepared from two metal oxide thin films by dc reactive magnetron sputtering technique. These metal oxide were nickel oxide (NiO) and titanium dioxide (TiO2). The prepared nanostructures showed high structural purity as confirmed by the spectroscopic and structural characterization tests, mainly FTIR, XRD and EDX. This feature may be attributed to the fine control of operation parameters of dc reactive magnetron sputtering system as well as the preparation conditions using the same system. The nanostructures prepared in this work can be successfully used for the fabrication of nanodevices for photonics and optoelectronics requiring highly-pure nanomaterials.

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Publication Date
Mon Dec 03 2012
Journal Name
Ibn Al-haitham Journal For Pure And Applied Sciences
The Effect of Window Size Changing on Satellite Image Segmentation Using 2D Fast Otsu Method
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Publication Date
Sun Nov 05 2017
Journal Name
International Journal Of Science And Research
Production of Biodiesel from Waste Cooking Oil using Cao-Egg Shell Waste Derived Heterogeneous Catalyst
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Biodiesel is an environmentally friendly fuel and a good substitution for the fossil fuel. However, the purity of this fuel is a major concern that challenges researchers. In this study, a calcium oxide based catalyst has been prepared from local waste eggshells by the calcination method and tested in production biodiesel. The eggshells were powdered and calcined at different temperatures (700, 750, 800, 850 and 900 °C) and periods of time (1, 2, 3, 4 and 5 hr.). The effect of calcination temperature and calcination time on the structure and activity of the solid catalyst were examined by X-ray Diffraction (XRD), Scanning Electron Microscopy (SEM), and Brunaure-Emmett-Teller (BET). The optimum catalyst performance was obtained at 900 °C

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Publication Date
Sat Dec 31 2022
Journal Name
Al-kindy College Medical Journal
Evaluation of Streptocin SH3, a Bacteriocin produced by Streptococcus sanguinis isolated from Human Dental Plaque
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Background: Bacteriocin is a peptidic toxin has many advantages to bacteria in their ecological niche and has strong antibacterial activity. Objective: The aim of this study was to evaluation of bacteriocin using Streptococcus sanguinis isolated from human dental caries.

Subjects and Methods: Thirty five streptococcus isolates were diagnosed and tested for their production of bacteriocin, and then the optimal conditions for production of bacteriocin were determined.  After that, the purification of bacteriocin was made partially by ammonium sulfate at 95% saturation levels, followed by and gel filtration chromatography

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Publication Date
Thu Feb 24 2022
Journal Name
Journal Of Educational And Psychological Researches
The Academic Problems of Family Counseling Diploma Students At Saudi Universities based on some Variables
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The research aims to identify the academic problems of family counseling diploma students at Saudi Universities. In addition, to identify the differences in these problems according to gender, marital status, place of study, academic specialization, and GPA. The sample consisted of (491) students. The researcher has used one questionnaire for academic problems prepared by the researcher.  The research revealed the following results: There were academic problems among family counseling diploma students at Saudi Universities, the most problems were related to the systems and administrations of the university, then the field training, the buildings, classrooms and campus facilities, then the academic courses, after that the exams, then

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Publication Date
Thu Feb 28 2019
Journal Name
Journal Of Engineering
Numerical Simulation of Unsaturated Soil Water from a Trickle Irrigation System for Sandy Loam Soils
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Trickle irrigation is a system for supplying filtered water and fertilizer directly into the soil and water and it is allowed to dissipate under low pressure in an exact predetermined pattern. An equation to estimate the wetted area of unsaturated soil with water uptake by roots is simulated numerically using the HYDRUS-2D/3D software. In this paper, two soil types, which were different in saturated hydraulic conductivity were used with two types of crops tomato and corn, different values of emitter discharge and initial volumetric soil moisture content were assumed. It was assumed that the water uptake by roots was presented as a continuous sink function and it was introduced into Richard's equation in the unsaturated z

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Publication Date
Thu Jan 20 2022
Journal Name
Ibn Al-haitham Journal For Pure And Applied Sciences
Posterior Estimates for the Parameter of the Poisson Distribution by Using Two Different Loss Functions
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In this paper, Bayes estimators of Poisson distribution have been derived by using two loss functions: the squared error loss function and the proposed exponential loss function in this study, based on different priors classified as the two different informative prior distributions represented by erlang and inverse levy prior distributions and non-informative prior for the shape parameter of Poisson distribution. The maximum likelihood estimator (MLE) of the Poisson distribution has also been derived. A simulation study has been fulfilled to compare the accuracy of the Bayes estimates with the corresponding maximum likelihood estimate (MLE) of the Poisson distribution based on the root mean squared error (RMSE) for different cases of the

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Publication Date
Wed Nov 05 2014
Journal Name
International Journal Of Applied Mathematical Research
Approximate solution of a model describing biological species living together using a new iterative method
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Publication Date
Tue Jan 01 2019
Journal Name
Energy Procedia
Studying the effect of adding buffer gases to CO2 gas on the electron transport parameter
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