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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
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
Sun Sep 03 2017
Journal Name
Baghdad Science Journal
Calculation of Lambda Doubling for 7LiH1 molecule Using the System band emission for electronic transmissions
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The A2?u-X1?g+ emission band system of 7LiH1 molecule has been calculated for Lambda doubling. The relation between wave number ?p , ?Q , ?R conducted the energies of the state of rotation F (J), and (J + 1) with rotational quantum number J, respectively, of 7LiH1 molecule for statehood A2?u using the rotation, fixed vibrational states of both the ground and raised crossovers vibrational against ???= 0 to V ' = 0-4using rotational levels J = 0 to J = 20 have found.

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Publication Date
Mon Feb 04 2019
Journal Name
Journal Of The College Of Education For Women
Yacoub Ben Keles, the First of the Fatimid Ministers ( 368-380 A.H. / 978-990 A.D. )
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Minister Yacoub Ben Keles distinguished himself with leadership and administrative talents, as well as his abilities in the field of jurisprudence, which made him the top political, administrative and cultural scene of the Fatimid state and left its mark on it by influencing its fateful decisions.
He was the son of Kels of the Jews of Baghdad, where he learned writing and arithmetic, and moved with his father to Syria and then carried him to Egypt.
Egypt embraced the son of Kels, living in a transitional period from the Achaishid era to the Fatimid period. Both these two covenants reconciled this man to his career until he became minister in the Fatimids in 368 A.H. / 978 A.D.
His character was overshadowed by most of the state'

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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 Aug 24 2024
Journal Name
Mathematics
Identification of Time-Wise Thermal Diffusivity, Advection Velocity on the Free-Boundary Inverse Coefficient Problem
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This paper is concerned with finding solutions to free-boundary inverse coefficient problems. Mathematically, we handle a one-dimensional non-homogeneous heat equation subject to initial and boundary conditions as well as non-localized integral observations of zeroth and first-order heat momentum. The direct problem is solved for the temperature distribution and the non-localized integral measurements using the Crank–Nicolson finite difference method. The inverse problem is solved by simultaneously finding the temperature distribution, the time-dependent free-boundary function indicating the location of the moving interface, and the time-wise thermal diffusivity or advection velocities. We reformulate the inverse problem as a non-

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Publication Date
Fri Aug 18 2023
Journal Name
Asia-pacific Journal Of Chemical Engineering
Facile preparation of dual functions zeolite‐carbon composite for zinc ion removal from aqueous solutions
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Abstract<p>The cost‐effective dual functions zeolite‐carbon composite (DFZCC) was prepared using an eco‐friendly substrate prepared from bio‐waste and an organic adhesive at intermediate conditions. The green synthesis method used in this study ensures that chemically harmless compounds are used to obtain a homogeneous distribution of zeolite over porous carbon. The greenly prepared dual‐function composite was extensively characterized using Fourier transform infrared, X‐ray diffraction, thermogravimetric analysis, N<sub>2</sub> adsorption/desorption isotherms, field emission scanning electron microscope, dispersive analysis by X‐ray, and point of zero charges. DFZCC had a surface area o</p> ... Show More
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Publication Date
Wed Dec 13 2023
Journal Name
Iraqi Journal Of Architecture And Planning
Geospatial Techniques for Preparing the Requirements of 3D Modeling for Smart City Planning- Review paper
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Developing smart city planning requires integrating various techniques, including geospatial techniques, building information models (BIM), information and communication technology (ICT), and artificial intelligence, for instance, three-dimensional (3D) building models, in enabling smart city applications. This study aims to comprehensively analyze the role and significance of geospatial techniques in smart city planning and implementation. The literature review encompasses (74) studies from diverse databases, examining relevant solutions and prototypes related to smart city planning. The focus highlights the requirements and preparation of geospatial techniques to support the transition to a smart city. The paper explores various aspects,

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Publication Date
Thu May 25 2017
Journal Name
Genome Announcements
Complete Genome Sequence of Lytic Bacteriophage VPUSM 8 against O1 El Tor Inaba Vibrio cholerae
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ABSTRACT<p> The complete genome sequence of bacteriophage VPUSM 8 against O1 El Tor Inaba <named-content content-type="genus-species">Vibrio cholerae</named-content> is reported here. The isolated VPUSM 8 has potential use in future phage therapy or as a biocontrol agent for the prevention and treatment of cholera. </p>
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Publication Date
Sat Dec 31 2022
Journal Name
Al-kindy College Medical Journal
Evaluation of Streptocin SH3, a Bacteriocin produced by Streptococcus sanguinis isolated from Human Dental Plaque
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Background: Bacteriocin is a peptidic toxin has many advantages to bacteria in their ecological niche and has strong antibacterial activity. Objective: The aim of this study was to evaluation of bacteriocin using Streptococcus sanguinis isolated from human dental caries.

Subjects and Methods: Thirty five streptococcus isolates were diagnosed and tested for their production of bacteriocin, and then the optimal conditions for production of bacteriocin were determined.  After that, the purification of bacteriocin was made partially by ammonium sulfate at 95% saturation levels, followed by and gel filtration chromatography

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Publication Date
Mon Jan 15 2024
Journal Name
Mammalia
Brandt’s Hedgehog, <i>Paraechinus hypomelas</i> (Brandt, 1836), new to the mammal fauna of Iraq
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Abstract<p>Due to the wide distribution through the Iranian Plateau, especially in its western parts adjacent to Iraq’s northeastern borders, the occurrence of Brandt’s Hedgehog <italic>Paraechinus hypomelas</italic> (Brandt, 1836) was suspected, but no confirmed records were made. In 2021–2023, several sightings were obtained during <italic>in situ</italic> surveys in the Bamo-Khoshk Mountains in the Kurdistan region-northeastern Iraq which confirm the first occurrence of this species in the country.</p>
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