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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 Jan 01 2023
Journal Name
Materials Today: Proceedings
Preparation, characterization and preliminary cytotoxic evaluation of 6-mercaptopurine-coated biotinylated carbon dots nanoparticles as a drug delivery system
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Publication Date
Sun Jan 01 2023
Journal Name
Materials Today: Proceedings
Preparation, characterization and preliminary cytotoxic evaluation of 6-mercaptopurine-coated biotinylated carbon dots nanoparticles as a drug delivery system
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Publication Date
Sat Jul 01 2023
Journal Name
Journal Of Water Process Engineering
Removal kinetics of organic carbon from palm oil mill effluent by native duckweeds and its potential as a biofertilizer
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Publication Date
Fri Jun 01 2018
Journal Name
Journal Of Economics And Administrative Sciences
Restructuring of the public industrial sector companies Wayshift to private shareholding companies and mixed (Iraqi experience as a model)
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That the main feature of  the economics many countries in general is a tendency towards defining the role of the public sector in economic activity and the tendency towards encourage the private sector to investment in public projects especially in countries those tendency towards market economy actually.

That increased economic development proven failure in achieving more economic growth both individually in many countries especially developing countries socialist, by researchers this led one way or another to direction of corrective reforms in their economic was one of them in Transformation of public companies into Shareholding companies contributes to the public sector in resources and expertise

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Publication Date
Fri Jan 01 2021
Journal Name
Aip Conference Proceedings
Preparation and characterization of biomass-alumina composite as adsorbent for safranine-o dye from aqueous solution at different temperatures
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Publication Date
Sat Feb 02 2019
Journal Name
Journal Of The College Of Education For Women
Design of an Electron Gun Using two Electrod Low Aberration Immersion Lens
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Abstract
A two electrode immersion electrostatic lens used in the design
of an electron gun, with small aberration, has been designed using
the finite element method (FEM). By choosing the appropriate
geometrical shape of there electrodes the potential V(r,z) and the
axial potential distribution have been computed using the FEM to
solve Laplace's equation.
The trajectory of the electron beam and the optical properties of
this lens combination of electrodes have been computed under
different magnification conditions (Zero and infinite magnification
conditions) from studying the properties of the designed electron
gun can be supplied with Abeam current of 5.7*10-6 A , electron
gun with half acceptance

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Publication Date
Sun Aug 01 2021
Journal Name
Journal Of Mechanical Engineering Research And Developments
Slot Design Procedure for a NACA 4412 at High Angle of Attack
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The main objective of the present work is to find a method increases the efficiency of the airfoil that is used for blade in wind turbine, wing in aircraft, propeller and helicopter (like NACA 4412). By overcoming the separation of flow at high angle of attacks, a slotted airfoil had been used and solved numerically through connecting the pressure side in the bottom surface with the suction side in the top surface of the airfoil to energize the separated flow. Slot exit, width and slope were considered as a parameters of slot configuration to determine the effective design of consideration. Reynolds number was taken as [1.6 x106 ] and the angle of attacks were ranged from (0o - 20o ). The numerical solution with Ansys Fluent commercial prog

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Publication Date
Sun Sep 05 2010
Journal Name
Baghdad Science Journal
Design of six electrode Enzial electrostatic lens low aberrations for electron gun
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A computerized investigation has been carried out on the design of six electrodes electrostatic lenses used in electron gun application. The Finite-Element Method (FEM) was used in the solution of Laplace equation for determine the axial potential distribution. The electron trajectory under zero magnification condition. The optical properties, spherical and chromatic aberrations, the object and image focal length and object and image position are calculated. A very good futures for the electron gun with these lenses have been computed where are a beam current of 8.7*10-7A can be supplied using cathode tip of radius 10nm.

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Publication Date
Tue Jun 15 2021
Journal Name
Al-academy
Diversity of design methods for global competitive advertising: عمار صباح شاكر ناجي
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As a result of the development and global openness and the possibility of companies providing their services outside their spatial boundaries that were determined by them, and the transformation of the world due to the development of the means of communication into a large global market that accommodates all products from different regions and of the same type and production field, competition resulted between companies, and the race to obtain the largest market share It ensures the largest amount of profits, and it is natural for the advertising promotion by companies for their product to shift from an advertisement for one product to a competitive advertisement that calls on the recipient to leave the competing product and switch to it

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Publication Date
Thu Oct 01 2020
Journal Name
Engineering Science And Technology, An International Journal
Thermal performance improvement based on the hybrid design of a heat sink
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