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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
Thu Sep 06 2018
Journal Name
Al-khwarizmi Engineering Journal
Performance Augmenting of a Vertical Axis Wind Turbine using Adaptable Convergent Ducting System
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Developments are carried out to enhance the performance of vertical axis wind turbines (VAWT). This paper studies the performance of the ducted wind turbine with convergent duct (DAWT). Basically, the duct technique is utilized to provide the desired wind velocity facing the turbine. Methodology was developed to estimate the decisive performance parameter and to present the effect of the convergent duct with different inlet angles. The ducted wind turbine was analyzed and simulated using MATLAB software and numerically using ANSYS-Fluent 17.2. Result of both approaches were presented and showed good closeness for the two cases of covering angles 12  and 20 respectively. Results also showed that the convergent duct with an inlet angl

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Publication Date
Thu Oct 01 2020
Journal Name
Alexandria Engineering Journal
The operational matrix of Legendre polynomials for solving nonlinear thin film flow problems
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Publication Date
Sat May 01 2021
Journal Name
Journal Of Physics: Conference Series
Discrete wavelet based estimator for the Hurst parameter of multivariate fractional Brownian motion
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Abstract<p>In this paper, wavelets were used to study the multivariate fractional Brownian motion through the deviations of the random process to find an efficient estimation of Hurst exponent. The results of simulations experiments were shown that the performance of the proposed estimator was efficient. The estimation process was made by taking advantage of the detail coefficients stationarity from the wavelet transform, as the variance of this coefficient showed the power-low behavior. We use two wavelet filters (Haar and db5) to manage minimizing the mean square error of the model.</p>
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Publication Date
Sat Dec 01 2012
Journal Name
Journal Of Economics And Administrative Sciences
A comparison Some of Methods for Estimating Survival Function for Truncated Exponential Distribution
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Exponential distribution is one of most common distributions in studies and scientific researches with wide application in the fields of reliability, engineering and in analyzing survival function therefore the researcher has carried on extended studies in the characteristics of this distribution.

In this research, estimation of survival function for truncated exponential distribution in the maximum likelihood  methods and Bayes first and second method, least square method and Jackknife dependent in the first place on the maximum likelihood method, then on Bayes first method then comparing then using simulation, thus to accomplish this task, different size samples have been adopted by the searcher us

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Publication Date
Thu Dec 01 2022
Journal Name
Environmental Nanotechnology, Monitoring & Management
Boosted visible-light-driven photocatalytic degradation of lomefloxacin over α-Ag2WO4/NiSx nanocomposites
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Publication Date
Wed Jul 04 2018
Journal Name
Civil Engineering Journal
Finite Element Analysis of Concrete Beam under Flexural Stresses Using Meso-Scale Model
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Two dimensional meso-scale concrete modeling was used in finite element analysis of plain concrete beam subjected to bending. The plane stress 4-noded quadrilateral elements were utilized to model coarse aggregate, cement mortar. The effect of aggregate fraction distribution, and pores percent of the total area – resulting from air voids entrapped in concrete during placement on the behavior of plain concrete beam in flexural was detected. Aggregate size fractions were randomly distributed across the profile area of the beam. Extended Finite Element Method (XFEM) was employed to treat the discontinuities problems result from double phases of concrete and cracking that faced during the finite element analysis of concrete beam. Crac

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Publication Date
Sun Dec 01 2002
Journal Name
Iraqi Journal Of Physics
A Hyperbolic Potential Field Model for Designing an Einzel Lens of Low Aberrations
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An analytical model in the form of a hyperbolic function has been suggested for the axial potential distribution of an electrostatic einzel lens. With the aid of this hyperbolic model the relative optical parameters have been computed and investigated in detail as a function of the electrodes voltage ratio for various trajectories of an accelerated charged-particles beam. The electrodes voltage ratio covered a wide range where the lens may be operated at accelerating and decelerating modes. The results have shown that the proposed hyperbolic field has the advantages of producing low aberrations under various magnification conditions and operational modes. The electrodes profile and their three-dimensional diagram have been determined whi

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Publication Date
Wed Dec 01 2010
Journal Name
Iraqi Journal Of Physics
An Improved Method for the Determination of Airplane Radial Velocity Using Doppler Shift
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In this research velocity of moving airplane from its recorded digital sound is introduced. The data of sound file is sliced into several frames using overlapping partitions. Then the array of each frame is transformed from time domain to frequency domain using Fourier Transform (FT). To determine the characteristic frequency of the sound, a moving window mechanics is used, the size of that window is made linearly proportional with the value of the tracked frequency. This proportionality is due to the existing linear relationship between the frequency and its Doppler shift. An algorithm was introduced to select the characteristic frequencies, this algorithm allocates the frequencies which satisfy the Doppler relation, beside that the tra

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Publication Date
Mon Dec 11 2017
Journal Name
Al-khwarizmi Engineering Journal
Evaluations of Potable Water Tanks Epoxy Coatings Performance Using Electrochemical Impedance Spectroscopic Method
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Abstract  

The aim of this paper is to investigate and discuss the mechanisms of corrosion of epoxy coatings used for potable water tanks. Two distinct types of Jotun epoxy coatings: Tankguard 412 contained polyamine cured epoxy and Penguard HB contained polyamide cured epoxy, were tested and studied using the electrochemical impedance spectroscopic (EIS) method. The porosity of epoxy coatings was determined using EIS method. The obtained results showed that the two epoxy coatings have excellent behavior when applied and tested in potable water of Basrah city. Polyamine is more resistance to water corrosion compared to polyamide curing epoxy and has high impedance values. Microscopic inspection after te

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Publication Date
Mon Dec 20 2021
Journal Name
Baghdad Science Journal
Numerical Analysis of Least-Squares Group Finite Element Method for Coupled Burgers' Problem
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In this paper, a least squares group finite element method for solving coupled Burgers' problem in   2-D is presented. A fully discrete formulation of least squares finite element method is analyzed, the backward-Euler scheme for the time variable is considered, the discretization with respect to space variable is applied as biquadratic quadrangular elements with nine nodes for each element. The continuity, ellipticity, stability condition and error estimate of least squares group finite element method are proved.  The theoretical results  show that the error estimate of this method is . The numerical results are compared with the exact solution and other available literature when the convection-dominated case to illustrate the effic

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