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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
Tue Mar 30 2021
Journal Name
Iraqi Journal Of Science
Electrochemical Polymerization and Biological Activity of 4-(Nicotinamido)-4-Oxo-2-Butenoic Acid as An Anticorrosion Coating on A 316L Stainless Steel Surface
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In this study, poly4-(nicotinamido)-4-oxo-2-butenoic acid (PNOE) was prepared by the electro polymerization of 4-(nicotinamido)-4-oxo-2-butenoic acid (NOE) monomer on a 316 stainless steel (St.St) which acts as an anticorrosion coating.  Fourier transforms infrared (FTIR), atomic force microscopy (AFM), scanning electron microscopy (SEM), and cyclic voltammetry were used to diagnose the structure and the properties of the prepared polymer layer. The corrosion behavior of the uncoated and coated 316  St.St were evaluated by using an electro chemical polarization technique in 0.2 M hydrochloric acid  solution as a corrosive medium at a temperature range of 293 to 323 K. Nano materials, such as nano ZnO and graphene were added in di

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Publication Date
Mon Jan 01 2018
Journal Name
Asian Journal Of Chemistry
Levels and Distribution of Trace Metals in Surface Soils of Al-Diwaniya, Iraq
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In this work, monitoring of monthly variation (from May 2016 to October 2016) in the concentration of the metals (Co, Zn, Cd, Pb, Ni and Fe) from Al-Diwaniya city of Iraq. Investigation about the pollution with these metals was achieved from five selected sites locate in study area by flame atomic absorption spectroscopy. The results showed a wide variation in the levels of heavy metals from site to site and from month to month. A total of 180 surface soil samples were analyzed to detecting the pollution with selected samples. The resultsshowed that the highest concentration with Ni was 6.290 mg kg-1 while the lowest concentration detected with Ni was 0.080 mg kg-1. The results of pollution index (enrichment factor, contamination factor, po

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Publication Date
Thu Feb 01 2024
Journal Name
Iop Conference Series: Earth And Environmental Science
Processing and re-interpretation of gravity bouguer map of a selected area in the W-NW of Iraq
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Abstract<p>Geophysical data interpretation is crucial in characterizing the subsurface structure. The Bouguer gravity map analysis of the W-NW region of Iraq serves as the basis for the current geophysical research. The Bouguer gravity data were processed using the Power Spectrum Analysis method. Four depth slices have been acquired after the PSA process, which are: 390 m, 1300 m, 3040 m, and 12600 m depth. The gravity anomaly depth maps show that shallow-depth anomalies are mainly related to the sedimentary cover layers and structures, while the gravity anomaly of the deeper depth slice of 12600 m is more presented to the basement rocks and mantle uplift. The 2D modeling technique was used for </p> ... Show More
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Publication Date
Thu Jun 01 2023
Journal Name
Iraqi Journal Of Physics
Design and Analysis of the Hexagonal-Shaped Antenna with Multi-Band Feature for WLAN, WiMAX, and LTE Applications
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Developing and researching antenna designs are analogous to excavating in an undiscovered mine. This paper proposes a multi-band antenna with a new hexagonal ring shape, theoretically designed, developed, and analyzed using a CST before being manufactured. The antenna has undergone six changes to provide the best performance. The results of the surface current distribution and the electric field distribution on the surface of the hexagonal patch were theoretically analyzed and studied. The sequential approach taken to determine the most effective design is logical, and prevents deviation from the work direction. After comparing the six theoretical results, the fifth model proved to be the best for making a prototype. Measured results rep

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Publication Date
Sun Sep 15 2024
Journal Name
Advanced Journal Of Chemistry, Section A
Synthesis, Characterization and Study the Liquid Crystalline Properties of Some New Bent Compounds Derived from Diethylpyrimidine-2,4,6(1H,3H,5H)-Trione
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This article includes designed and synthesized for bent-shaped liquid crystal molecules starting from 5,5-diethylpyrimidine-2,4,6(1H,3H,5H)-trione and two moles of chloroacetylchloride in N, N-dimethyl formamide (DMF) and triethylamine (TEA) to product compound [I] ,then reacted the later compound with two moles of 4-hydroxybenzonitrile to yield nitrile compound [II]. Likewise, reaction 5,5-diethylpyrimidine-2,4,6(1H,3H,5H)-trione and two moles of ethylchloroacetate with fused sodium acetate in ethanol to create an ester compound [III], and then the later compound was reacted with two moles of hydrazine hydrate in ethanol to obtained hydrazide acid compound [IV]. After that, the compound [IV] reacted with two moles of ethyl acetoacetate in

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Publication Date
Sun Sep 01 2013
Journal Name
Baghdad Science Journal
Comparing Study of The Stability and spectral properties vibrations for some Tellurium (IV) compounds containing cycloctadienyl group by Quantum Mechanical Calculations
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Density Functional Theory (DFT) with B3LYP hybrid exchange-correlation functional and 3-21G basis set and semi-empirical methods (PM3) were used to calculate the energies (total energy, binding energy (Eb), molecular orbital energy (EHOMO-ELUMO), heat of formation (?Hf)) and vibrational spectra for some Tellurium (IV) compounds containing cycloctadienyl group which can use as ligands with some transition metals or essential metals of periodic table at optimized geometrical structures.

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Publication Date
Tue Mar 20 2018
Journal Name
Mustansiria Dental Journal
A comparative Study in the Antibacterial effect of Eugenol as Hand Wash Material with two Types of Soap
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Hands have consistently been an important vehicle in the transmission of disease (1). Thus, thorough hand-washing remains the single most important factor in preventing infection specially in hospitals and labs.Twenty-nine non-clinical volunteers (do not work or come in contact with a clinical or hospital setting) that lacked visible skin injuries, eczema or apparent skin disease were used, those subjects were all tested by a material of each of the three used in the study weekly and laboratory tests were done pre- and post washing.All three material were effective , Eugenol extract as effective as the bar and lotion soap. And this was confirmed statistically.Eugenol has a great antibacterial action even in small concentration and t

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Publication Date
Tue Nov 13 2012
Journal Name
Wireless Personal Communications
Design and Implementation of a Scalable RFID-Based Attendance System with an Intelligent Scheduling Technique
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Publication Date
Wed Feb 01 2017
Journal Name
Journal Of Economics And Administrative Sciences
Star model –model of organization design and reflections of its variables and dimensions of health performance on-filed study in medical city hospital
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Abstract

      The goal of current research to describe and diagnose the level of attention of doctors to design and regulatory dimensions, (strategic vision, organizational structure, organizational processes, business systems, personnel), and the performance of hospitals and dimensions, in six hospitals in medicine and selected a sample for research, as well as identify organizational design effect in the performance of hospitals and dimensions (efficiency, the development of human resources, patient satisfaction, achieve financial results, quality of health care).

 Research has focused in part theoretical on key variables to look organizational des

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Publication Date
Thu Dec 19 2024
Journal Name
Ieee Explorer
A Novel Flow Priority and Continuity Control Mechanism in SDN Network
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In recent days, the escalating need to seamlessly transfer data traffic without discontinuities across the Internet network has exerted immense pressure on the capacity of these networks. Consequently, this surge in demand has resulted in the disruption of traffic flow continuity. Despite the emergence of intelligent networking technologies such as software-defined networking, network cloudification, and network function virtualization, they still need to improve their performance. Our proposal provides a novel solution to tackle traffic flow continuity by controlling the selected packet header bits (Differentiated Services Code Point (DSCP)) that govern the traffic flow priority. By setting the DSCP bits, we can determine the appropriate p

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