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MOLECULAR MODELLING AND THEORETICAL DESIGN OF NOVEL NIRMATRELVIR DERIVATIVES AS SARS-COV-2 ENTRY INHIBITORS
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The pandemic SARS-CoV-2 is highly transmittable with its proliferation among nations. This study aims to design and exploring the efficacy of novel nirmatrelvir derivatives as SARS entry inhibitors by adapting a molecular modeling approach combined with theoretical design. The study focuses on the preparation of these derivatives and understanding their effectiveness, with a special focus on their binding affinity to the S protein, which is pivotal for the virus’s access to the host cell. Considering molecular docking aspects in the scope of a study on nirmatrelvir derivatives and S protein, dynamics simulations with 25 nanoseconds of their binding are explored. The study shows that these derivatives might work as effective antivirals against SARS-CoV-2 and that these findings should be followed by further preclinical and clinical trials to determine the safety, usefulness and feasibility of the compounds.

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Publication Date
Sun Jun 05 2016
Journal Name
Baghdad Science Journal
The formation, structure, and electronic properties of Lansoprazol drug and cucurbit [7]urils complex (Theoretical Study)
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The current study deals with host-guest complex formation between cucurbit [7] urils as host and lansoprazole as guesti using PM3 (semi empirical molecules orbital calculations) also DFT calculations. In this complex, the formation of hydrogen bonding may be occurred through portal oxygen atoms(O2) of cucurbit [7] urils and amine groups (NH 2 )of the drug. The energies of HOMO and LUMO orbital’s have been computed for the host guest complex and its components. The result of the stabilization energy explained a complex formation.

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Publication Date
Fri Jun 30 2017
Journal Name
Iraqi Journal Of Chemical And Petroleum Engineering
Upgrading of Al-Rustamiyah Sewage Treatment Plant Through Experimental and Theoretical Analysis of Membrane Fouling
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Al-Rustamiyah plant is the oldest and biggest sewage treatment plant in Iraq; it locates in the south of Baghdad city. The plant suffers from serious problems associated with overflow and low capacity. The present work aims to upgrade the heart of biological treatment process through suggesting the use of membrane bioreactor; (MBR). In this work, fouling of membrane during sewage treatment has been analyzed experimentally and theoretically by fouling mechanisms. Aeration has been applied in order to control fouling through producing effective diameters of air bubbles close to the membrane walls. Effect of air flow rate on flux decline was investigated. Hermia's models were used to investigate the fouling mechanisms. The results showed th

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Publication Date
Sat Nov 30 2024
Journal Name
Iraqi Journal Of Science
Synthesis and Characterization of Some Oxazolidine and Thiazolidine Derivatives and Study of their Antioxidants Activity
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 In this work, the preparation of some new oxazolidine and thiazolidine derivatives has been conducted. This was done over two steps; the first step included the synthesis of Schiff bases A1-A5 in 72-88% yields by the condensation of isonicotinic acid hydrazide and aldehydes. The second step includes the cyclization of derivatives A1-A5 with glycolic acid and thioglycolic acid to obtain the desired products, oxazolidine derivatives B1-B5 (44-60% yields) and thiazolidine derivatives C1-C5 (41-61% yields), respectively. The structure of the prepared compounds was characterized using FT-IR, 1H NMR, and 13C NMR spectroscopy. Some of the produced compounds were tested for antioxidant properties.  

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Publication Date
Sat Feb 01 2020
Journal Name
Iop Conference Series: Materials Science And Engineering
Revealing the potentials of 3D modelling techniques; a comparison study towards data fusion from hybrid sensors
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Abstract<p>The vast advantages of 3D modelling industry have urged competitors to improve capturing techniques and processing pipelines towards minimizing labour requirements, saving time and reducing project risk. When it comes to digital 3D documentary and conserving projects, laser scanning and photogrammetry are compared to choose between the two. Since both techniques have pros and cons, this paper approaches the potential issues of individual techniques in terms of time, budget, accuracy, density, methodology and ease to use. Terrestrial laser scanner and close-range photogrammetry are tested to document a unique invaluable artefact (Lady of Hatra) located in Iraq for future data fusion sc</p> ... Show More
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Publication Date
Tue Jun 15 2021
Journal Name
Al-academy
The Relations Of Design And The Role Of It Making The Idea For Fashion Design: فرات جمال العتابي
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Any design subject to a set of forces contributing to the establishment of relations working to strengthen the internal elements of the design; any imbalance in these elements can make a fragmented and weak design, thus preventing it from achieving the goal or performance. Poor performance can be attributed to various factors: the extent and function of the elements and principles in the design, realization of the idea, especially in fashion design.
Moreover, there are many aspects of a design that go into achieving the realization of the designer’s idea. The design utilizes a lot of stimulants by drawing attention to its design, which is consistent with the need for psychological and material individuals. In this research, we will

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Publication Date
Fri Dec 01 2017
Journal Name
International Journal Of Science And Research
Theoretical and Experimental Study of Nanofiltration and Reverse Osmosis Membranes for Removal of Heavy Metals from Wastewater
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The present work aimed to study the efficiency of nanofiltration (NF) and reverse osmosis (RO) membrane for heavy metal removal from wastewater and study the factors affecting the performance of these two membranes: feed concentrations for heavy metal ions, pressure, and flow rate. The experimental results showed, heavy metals concentration in permeate increase with raise in feed concentrations, decline with increase in flow rate. The raise of pressure, heavy metals concentration decreases for RO membrane, but for NF membrane the concentration decrease and then at high pressure increase. The rejection percentage for chromium in NF and RO is 99.7% and 99.9%, for copper is 98.4% and 99.3%, for zinc is 97.9% and 99.5%, for nickel is 97.2% and

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Publication Date
Wed Dec 15 2021
Journal Name
Al-academy
Shorthand and Implicit in Graphic Design
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 Reduction represents a form of artistic abstraction to express things with formal symbols that suggest the content of the idea, as the beauty of the design artwork cannot be unique in the form only, but in revealing its meaning as well. He resorts to shorthand to express the content of his idea related to design necessities and needs to achieve a specific function whose role is crystallized through the form that follows the function. The importance of the research was also represented in: Benefiting workers and scholars in the field of design with regard to shorthand and implicit in graphic design. The aim of the research: to identify the relationship between implicit meaning and reduced forms in graphic design. And the aesthetic of fo

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Publication Date
Sun Dec 01 2013
Journal Name
Baghdad Science Journal
Design and construction Optically Gas Laser
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In this work the design and construction of a flash photolysis pulsed HCl laser was presented. The parameters of the pumping source and discharge current density was obtained, which sufficient to shift the flash lamp spectrum towards uv portion of spectrum. The maximum pulse laser energy parameters was measured. Total pressure and ratio of active gases to optimized the output pulse energy were measured , where at 125 mbar of total pressure and 1:7:14 Cl2:H2: He ratio, the laser energy was measured to be 200 mJ at pumping four flash lamps energy in the order of 6400J .The resonator consists of copper a near hemispherical mirror with the radius of curvature 3m coated by gold and reflectivity 98%,the output coupler sapphire mirror of

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Publication Date
Sun Jun 02 2013
Journal Name
Baghdad Science Journal
Design and Construction Optical Pumping System
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In this work the design and construction of optical pumping system was presented. The parameters of the pumping source to obtain discharge current density sufficient to shift the flash lamp spectrum towards uv portion of spectrum were measured.The current density was supplied to the flash lamp must be greater than 4000Amp./cm2 to obtain the spectral range wavelength lies between 0.2 and 0.35?m. The current density was obtained by a capacitor 50?F, at 7KV discharge voltage. The applied electrical energy to the flash lamp was more than 1200 J, and the current density was around 5000 Amp./cm2.The electrical parameters of the flash lamp were calculated. The impedance parameters(K0) from the voltage and the peak current pulse was measured in ran

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Publication Date
Wed Feb 04 2004
Journal Name
5th Scientific Conference Of Engineering College In University Of Baghdad, 25th -27th Of February, Baghdad, Iraq
Technology and lighting in interior Design.
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