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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 Dec 15 2011
Journal Name
Iraqi Journal Of Laser
Generation of Truly Random QPSK Signal Waveforms for Quantum Key Distribution Systems Based on Phase Coding
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In this work a model of a source generating truly random quadrature phase shift keying (QPSK) signal constellation required for quantum key distribution (QKD) system based on BB84 protocol using phase coding is implemented by using the software package OPTISYSTEM9. The randomness of the sequence generated is achieved by building an optical setup based on a weak laser source, beam splitters and single-photon avalanche photodiodes operating in Geiger mode. The random string obtained from the optical setup is used to generate the quadrature phase shift keying signal constellation required for phase coding in quantum key distribution system based on BB84 protocol with a bit rate of 2GHz/s.

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Publication Date
Thu Oct 01 2020
Journal Name
Journal Of Engineering Science And Technology
GEOMETRIC NONLINEAR TIME DOMAIN SPECTRALMATCHING SEISMIC ANALYSIS OF BASE ISOLATED HIGHRISE BUILDINGS INCLUDING P-DELTA EFFECT
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Time-domain spectral matching commonly used to define seismic inputs to dynamic analysis in terms of acceleration time history compatible with a specific target response spectrum is used in this study to investigate the second-order geometric effect of P-delta on the seismic response of base-isolated high-rise buildings. A synthetic time series is generated by adjusting reference time series that consist of available readings from a past earthquake of the 1940 El Centro earthquake adopted as an initial time series. The superstructure of a 20-story base isolated building is represented by a 3-D finite element model using ETABS software. The results of the base isolated building show that base isolation technique significantly reduces inter-s

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Publication Date
Thu Aug 01 2024
Journal Name
Advances In Science And Technology Research Journal
Power Predicting for Power Take-Off Shaft of a Disc Maize Silage Harvester Using Machine Learning
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Publication Date
Tue Mar 13 2018
Journal Name
Mustansiria Dental Journal
Dimensional stability of heat-activated acrylic resin at different time intervals by different flask cooling methods
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This study was design to investigate the dimensional stability of heat-activated acrylic resin with different methods of flask cooling (15 minutes rapid cooling, one hour bench cooling, four hours delayed deflasking, and 24 hours delayed deflasking) at different time intervals (immediately, two days, seven days, 30 days) after deflasking. Heat-activated acrylic resin was used to prepare acrylic samples. Then, measurement of the distances where achieved between the centers of selected marks in the acrylic samples. They were measured at different time intervals for different methods of flask cooling. The results showed that the group samples of the four hours and 24 hours of delayed deflasking was insignificantly different from the control an

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Publication Date
Sat Jan 01 2022
Journal Name
Journal Of Engineering
Efficient Energy Management for a Proposed Integrated Internet of Things-Electric Smart Meter (2IOT-ESM) System
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In this work, an efficient energy management (EEM) approach is proposed to merge IoT technology to enhance electric smart meters by working together to satisfy the best result of the electricity customer's consumption. This proposed system is called an integrated Internet of things for electrical smart meter (2IOT-ESM) architecture. The electric smart meter (ESM) is the first and most important technique used to measure the active power, current, and energy consumption for the house’s loads. At the same time, the effectiveness of this work includes equipping ESM with an additional storage capacity that ensures that the measurements are not lost in the event of a failure or sudden outage in WiFi network. Then then these

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Publication Date
Thu Feb 07 2019
Journal Name
Iraqi Journal Of Laser
Laser Enhanced Photocatalyic Degradation of Methylene blue using Nanostructured ZnO Catalyst based on Interfacial Charge Transfer
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In this research, annealed nanostructured ZnO catalyst water putrefaction system was built using sun light and different wavelength lasers as stimulating light sources to enhance photocatalytic degradation activity of methylene blue (MB) dye as a model based on interfacial charges transfer. The structural, crystallite size, morphological, particle size, optical properties and degradation ability of annealed nanostructured ZnO were characterized by X-Ray Diffraction (XRD), Atomic Force Microscopy (AFM) and UV-VIS Spectrometer, respectively. XRD results demonstrated a pure crystalline hexagonal wurtzite with crystalline size equal to 23 nm. From AFM results, the average particle size was 79.25nm. All MB samples and MB with annealed nanostr

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Publication Date
Wed Oct 18 2023
Journal Name
Iraqi National Journal Of Nursing Specialties
Effectiveness of an Educational Program upon Nurses’ Knowledge about Complications Reduction at the Peritoneal Dialysis Units
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Objectives: The study aims at identifying the nurses’ knowledge about peritoneal dialysis complications, to
construct an education program for nurses in peritoneal dialysis units, to determine the effectiveness of the
education program upon the nurses' knowledge about complications of peritoneal dialysis, and to identify the
relationship between the nurses’ knowledge and their demographic characteristics of level of education and
years of experience.
Methodology: A quasi-experimentai study was carried out at the peritoneal dialysis units of Baghdad teaching
hospitals, from April 2004 to April 2006.
٨ purposive sample of (50) nurse was selected from Baghdad teaching hospitals. These nurses working at the
perit

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Publication Date
Wed Dec 01 2021
Journal Name
Baghdad Science Journal
On (ɱ,ɳ)-Strongly Fully Stably Banach Algebra Modules Related to an Ideal of Am ×ɳ
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The aim of this paper is introducing the concept of (ɱ,ɳ) strong full stability B-Algebra-module related to an ideal. Some properties of (ɱ,ɳ)- strong full stability B-Algebra-module related to an ideal have been studied and another characterizations have been given. The relationship of (ɱ,ɳ) strong full stability B-Algebra-module related to an ideal that states,  a B- -module Ӽ is (ɱ,ɳ)- strong full stability B-Algebra-module related to an ideal  , if and only if  for any two ɱ-element sub-sets and of Ӽɳ, if , for each j = 1, …, ɱ,  i = 1,…, ɳ  and   implies ɳ( ) ɳ(  have been proved..

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Publication Date
Sun Jun 30 2024
Journal Name
Iraqi Journal Of Science
Detection of Zn Water Pollution by a Biosensor Based on Alkaloids Derived from Iraqi Catharanthus Roseus
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     In this work, the detection of zinc (Zn) ions that cause water pollution is studied using the CSNPs- Linker-alkaloids compound that was prepared by linking extracted alkaloids from Iraqi Catharanthus roseus plant with Chitosan nanoparticles (CSNPs) using maleic anhydride. This compound is characterized by an X-ray diffractometer (XRD) which shows that it has an orthorhombic structure with crystallite size in the nano dimension. Zeta Potential results show that the CSNPs-Linker-alkaloids carried a positive charge of 54.4 mV, which means it possesses high stability.  The Fourier transform infrared spectroscopy (FTIR) shows a new distinct band at 1708.93 cm-1 due to C=O esterification. Scanning electron microscope (SEM) image

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Publication Date
Tue Jul 01 2025
Journal Name
Journal Of Ecological Engineering
Enhancement of <i>Chlorella vulgaris</i> bioethanol production by optimizing phosphorus concentrations
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This study investigated the bioethanol production from green algae Chlorella vulgaris depending on its carbohydrate-enriched biomass. Four different phosphorous concentrations were employed to stimulate bioethanol production from Chlorella vulgaris. The impact of various phosphorous values on Chlorella vulgaris growth rate as well as primary product (carbohydrate) were evaluated. High performance liquid chromatography was utilized in this work. The stationary phase was identified as day 14, 12, 10 and 6 in treatments 6, 4, 2 and g/L, respectively. The findings suggest that the treatment without phosphorous addition had the highest record of carbohydrate content (22.64% dry weight) as well as the highest bioethanol yield (20.66% dry weight).

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