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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
Fri Mar 01 2024
Journal Name
Water, Air, & Soil Pollution
Decontamination of Cobalt-Polluted Soils Using an Enhanced Electro-kinetic Method, Employing Eco-friendly Conditions
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Publication Date
Sun Sep 01 2019
Journal Name
Baghdad Science Journal
Common Fixed Point of a Finite-step Iteration Algorithm Under Total Asymptotically Quasi-nonexpansive Maps
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      Throughout this paper, a generic iteration algorithm for a finite family of total asymptotically quasi-nonexpansive maps in uniformly convex Banach space is suggested. As well as weak / strong convergence theorems of this algorithm to a common fixed point are established. Finally, illustrative numerical example by using Matlab is presented.

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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
Mon Jun 01 2020
Journal Name
Iop Conference Series: Materials Science And Engineering
Removal of COD from Petroleum refinery Wastewater by Electro-Coagulation Process Using SS/Al electrodes
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Abstract<p>In the present study, the effectiveness of a procedure of electrocoagulation for removing chemical oxygen demand (COD) from the wastewater of petroleum refinery has been evaluated. Aluminum and stainless steel electrodes were used as a sacrificial anode and cathode respectively. The effect of current density (4-20mAcm<sup>−2</sup>), pH (3-11), and NaCl concentration (0-4g/l) on efficiency of removal of chemical oxygen demand was investigated. The results have shown that increasing of current density led to increase the efficiency of COD removal while increasing NaCl concentration resulted in decreasing of COD removal efficiency. Effect of pH was found to be lowering COD re</p> ... Show More
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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
Sat Oct 16 2021
Journal Name
Iraqi Journal Of Physics
Numerical analysis of molecules intersystem crossing effect on a passively Q- switched laser pulse characteristics
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The effect of molecules intersystem crossing (Kisc) on characteristics
(energy and duration) of a Passive Q- switched Laser Pulse has been
studied by mathematical description (rate equations model) for
temporal performance of which was used as a saturable absorber
material (passive switch) with laser. The study shows that the energy
and duration pulse are decreasing while the molecules intersystem
crossing into saturable absorber energy levels is increasing.

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Publication Date
Sun Apr 01 2018
Journal Name
Journal Of Economics And Administrative Sciences
Bayes Estimators for the Parameter of the Inverted Exponential Distribution Under different Double informative priors
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In this paper, we present a comparison of double informative priors which are assumed for the parameter of inverted exponential distribution.To estimate the parameter of inverted exponential distribution by using Bayes estimation ,will be  used two different kind of information in the Bayes estimation; two different priors have been selected for the parameter of inverted exponential distribution. Also assumed Chi-squared - Gamma distribution, Chi-squared - Erlang distribution, and- Gamma- Erlang distribution as double priors. The results are the derivations of these estimators under the squared error loss function with three different double priors.

Additionally Maximum likelihood estimation method

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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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Publication Date
Sun Dec 01 2019
Journal Name
Journal Of Ecological Engineering
Biosorption of Heavy Metals from Synthetic Wastewater by Using Macro Algae Collected from Iraqi Marshlands
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Publication Date
Sat Jan 01 2011
Journal Name
Iraqi Journal Of Physics
Monte Carlo Simulation for Bremsstrahlung Buildup Factor Produced by Absorption of Y-91 Beta Rays
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This paper presents the first data for bremsstrahlung buildup factor (BBUF) produced by the complete absorption of Y-91 beta particles in different materials via the Monte Carlo simulation method. The bremsstrahlung buildup factors were computed for different thicknesses of water, concrete, aluminum, tin and lead. A single relation between the bremsstrahlung buildup factor BBUF with both the atomic number Z and thickness X of the shielding material has been suggested.

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