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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
Wed Apr 01 2020
Journal Name
Saudi Pharmaceutical Journal
Pharmacist role to enhance the prescribing of hospital discharge medications for patients after heart attack
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Publication Date
Sun Aug 25 2019
Journal Name
Civil Engineering Journal
Optimum Efficiency of PV Panel Using Genetic Algorithms to Touch Proximate Zero Energy House (NZEH)
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By optimizing the efficiency of a modular simulation model of the PV module structure by genetic algorithm, under several weather conditions, as a portion of recognizing the ideal plan of a Near Zero Energy Household (NZEH), an ideal life cycle cost can be performed. The optimum design from combinations of NZEH-variable designs, are construction positioning, window-to-wall proportion, and glazing categories, which will help maximize the energy created by photovoltaic panels. Comprehensive simulation technique and modeling are utilized in the solar module I-V and for P-V output power. Both of them are constructed on the famous five-parameter model.  In addition, the efficiency of the PV panel is established by the genetic algorithm

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Publication Date
Sun Jan 01 2023
Journal Name
International Conference On Scientific Research & Innovation (icsri 2022)
Investigating the capability of MCM-41 nanoparticle for COD removal from Iraqi petroleum refinery wastewater
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Publication Date
Sat Dec 02 2017
Journal Name
Al-khwarizmi Engineering Journal
e Timoshenko Three-Beams Technique To Estimate The Main Elastic Moduli Of Orthotropic Homogeneous Materials
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 A New developed technique to estimate the necessary six elastic constants of homogeneous laminate of special orthotropic properties are presented in this paper for the first time. The new approach utilizes the elasto-static deflection behavior of composite cantilever beam employing the famous theory of Timoshenko. Three extracted strips of the composite plate are tested for measuring the bending deflection at two locations. Each strip is associated to a preferred principal axis and the deflection is measured in two orthogonal planes of the beam domain. A total of five trails of testing is accomplished and the numerical results of the stiffness coefficients are evaluated correctly under the contribution of the macromechanic

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Publication Date
Sun Jun 07 2015
Journal Name
Baghdad Science Journal
A Solution of Second Kind Volterra Integral Equations Using Third Order Non-Polynomial Spline Function
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In this paper, third order non-polynomial spline function is used to solve 2nd kind Volterra integral equations. Numerical examples are presented to illustrate the applications of this method, and to compare the computed results with other known methods.

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Publication Date
Wed Apr 05 2017
Journal Name
Journal Of Agriculture And Veterinary Science
Tillage Appearance Device Test When Used Mold Board Plow Under Difference of a Variables Condition
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Tillage appearance device is mechanical, electric-electronic design, getting Patent from the Central Organization for Standardization and Quality Control – Industrial Property Department - Ministry of Planning – The Republic of IRAQ under number Patent 3876 in 20 / 4 / 2014, calculates the number of clods per area by Tillage appearance device, This is done through the generation electrical impulses are sent to the controlled accurate calculates number clods required space and shows the result on the screen in order to see the tillage view per area. Three factor used in these experiment, first factor represents forward speed of tractor three levels (3.5, 4.5, and 5.5 km/h), second factor represent soil moisture content at two levels (14

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Publication Date
Sat Sep 30 2023
Journal Name
Misan Journal For Academic Studies
The microhardness Property of the Biomedical commercially pure titaniumstrontium oxide composite alloy after anodic oxidation
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Publication Date
Fri Jan 01 2016
Journal Name
Journal Of Engineering
Improve the Performance of PID Controller by Two Algorithms for Controlling the DC Servo Motor
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The paper uses the Direct Synthesis (DS) method for tuning the Proportional Integral Derivative (PID) controller for controlling the DC servo motor. Two algorithms are presented for enhancing the performance of the suggested PID controller. These algorithms are Back-Propagation Neural Network and Particle Swarm Optimization (PSO). The performance and characteristics of DC servo motor are explained. The simulation results that obtained by using Matlab program show that the steady state error is eliminated with shorter adjusted time when using these algorithms with PID controller. A comparative between the two algorithms are described in this paper to show their effectiveness, which is found that the PSO algorithm gives be

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Publication Date
Tue Oct 17 2023
Journal Name
International Journal Of Renewable Energy Development
The feasibility of utilizing microwave-assisted pyrolysis for Albizia branches biomass conversion into biofuel productions
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The consumption of fossil fuels has caused many challenges, including environmental and climate damage, global warming, and rising energy costs, which has prompted seeking to substitute other alternative sources. The current study explored the microwave pyrolysis of Albizia branches to assess its potential to produce all forms of fuel (solid, liquid, gas), time savings, and effective thermal heat transfer. The impact of the critical parameters on the quantity and quality of the biofuel generation, including time, power levels, biomass weight, and particle size, were investigated. The results revealed that the best bio-oil production was 76% at a power level of 450 W and 20 g of biomass. Additionally, low power levels led to enhanced

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Publication Date
Thu Nov 08 2018
Journal Name
Iraqi National Journal Of Nursing Specialties
Impact of instructional intervention program upon women's psychological health status who undergo chemotherapy after mastectomy
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Objective(s): To determine the impact of instructional intervention program upon psychological health status for
women who undergo chemotherapy after mastectomy
Methodology: The sample consisted of (100) women, (50) considered as study group, and another (50) the control
group. A pre test was done for both groups (study and control), and then the study samples were exposed to an
instructional intervention and three-dimensional post tests and the length of time between each test 21 days in
the Institute and Hospital of Radiation and Nuclear Medicine. The questionnaire composed of three parts, first,
demographic information; include (age, educational level, type of family, occupation, marital status, and adequacy
of mo

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