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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
Mon Apr 24 2017
Journal Name
Ibn Al-haitham Journal For Pure And Applied Sciences
Theoretical Calculation of The Binding And Excitation Energies For 𝐍𝐢 𝟐𝟖 𝟓𝟖 30 Using Shell Model And Perturbation Theory
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    A theoretical calculation of the binding and excitation energies have been used at low – lying energies based on shell model and quantum theory. In this model, we evaluated the energies under assume Ni 28 56 30 as inert core with two nucleon extra, nucleons in the  2P3/2 ,  1f 5/2  and 2P1/2  configuration. Modified Surface Delta Interaction (MSDI) and Reid's Potential (RP) theory for two body matrix elements are evaluated by using a Matlab program to calculate the energies of experimental and Reid single particle energies. Our results of the theoretical calculation have been compared with the experimental results, which show no good agreement with the experiment but have a good agreement wit

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Publication Date
Mon Nov 18 2024
Journal Name
Molecular Crystals And Liquid Crystals
Synthesis and liquid crystal properties of a new class of calamitic mesogens based on twin 1,3,4-thiadiazole derivatives with imine linkage
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Publication Date
Sun Dec 15 2019
Journal Name
Al-academy
Organism and its Aesthetic Connections in the Interior Design: حسنين صباح داوّد سلمان
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Organism is considered one of the intellectual products that search for compatibility and harmony with the natural environment. Man has adopted on since the ancient times in choosing his residence through imitating nature such as animal burrows, hives, bird nests and others of the natural manifestations being spontaneous inspirations. With the development of the age, these concepts turned into an analysis that examines the philosophy that deals with the shapes and functions of various elements in the nature as a source of inspiration, and discusses the call for contemplation and achieving benefits physically and spiritually in line with the nature of the organic thought that seeks to keep up with modern technologies that are characterize

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Publication Date
Wed Sep 15 2021
Journal Name
Al-academy
Poster design and its role in drug control: باسم محمد صالح مهدي الخالدي
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Our dear country faces many and varied challenges aimed at its history, civilization, its people, the scourge of drugs and psychotropic substances and their misuse. Therefore, we have a historical, ethical and professional responsibility to coordinate efforts and cooperation between all concerned to protect the Iraqi society from the threat of this scourge. Creative sources have varied in the variety of expressive means in politics, literature and the arts, in their style and technical treatment of various topics with innovative manifestations and intuitive interactive with visions as well as influences Psychological expressive descriptions of visual scene, it is one of the media and propaganda that contribute to the raising and developm

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Publication Date
Mon May 01 2023
Journal Name
Journal Of Engineering
Design Comparison between the Gravity and Pressure Sand Filters for Water Treatment, Review
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Hygienic engineering has dedicated a lot of time and energy to studying water filtration because of how important it is to human health. Thorough familiarity with the filtration process is essential for the design engineer to keep up with and profit from advances in filtering technology and equipment as the properties of raw water continue to change. Because it removes sediment, chemicals, odors, and microbes, filtration is an integral part of the water purification process. The most popular technique for treating surface water for municipal water supply is considered fast sand filtration, which can be achieved using either gravity or pressure sand filters. Predicting the performance of units in water treatment plants is a basic pri

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Publication Date
Mon Mar 25 2019
Journal Name
Al-academy
Controversy between Mask and Text in the Literary Books Covers Design: عبدالحسين عبدالواحد
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The reciprocal relationship between the text and the mask in the printed product is one of the most important relationships that frame the level of communication between the appearance and the interior, although it is not cared for by some designers and publishing institutions. Therefore, the problem of research is determined by the following question (What is the dialectical relationship between the text and the mask in the literary books covers design?). The research aims to shed light on this problematic relationship at the level of reception and aesthetics at the same moment. The theoretical framework included two sections: the first (mask and text ... the concept and the mutual relationship), while the second section (trends in the

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Publication Date
Mon May 27 2019
Journal Name
Al-academy
The Arabic Calligraphy Effectiveness and Implications in Industrial Products Design: صلاح نوري محمود
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Arabic calligraphy has a special status as one of the most important oriental arts, which has been enhanced by the Islamic value. The Arabic fonts have been diverse in their classification into soft lines such as Diwani, thuluth and patch lines and others, and geometrical lines such as Kufic lines and their various types. The contemporary artist was also able to adapt the Arabic calligraphy of all kinds in the construction of the painting or line formations, especially after the development of the artistic digital techniques and computer software. Here comes the role of the industrial designer as being more in touch with the practical, technical and productive life, which requires great care in adapting the line formations of the Arabic

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Publication Date
Mon May 01 2023
Journal Name
Journal Of Engineering
Design Comparison between the Gravity and Pressure Sand Filters for Water Treatment, Review
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Hygienic engineering has dedicated a lot of time and energy to studying water filtration because of how important it is to human health. Thorough familiarity with the filtration process is essential for the design engineer to keep up with and profit from advances in filtering technology and equipment as the properties of raw water continue to change. Because it removes sediment, chemicals, odors, and microbes, filtration is an integral part of the water purification process. The most popular technique for treating surface water for municipal water supply is considered fast sand filtration, which can be achieved using either gravity or pressure sand filters. Predicting the performance of units in water treatment plants is

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Publication Date
Fri Jul 28 2023
Journal Name
The Journal Of Physical Chemistry A
Tubular Magnetic Shielding Scan (TMSS): A New Technique for Molecular Space Exploration. (i) The Case of Aromaticity of Benzene and [<i>n</i>]Paracyclophanes
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Both traditional and novel techniques were employed in this work for magnetic shielding evaluation to shed new light on the magnetic and aromaticity properties of benzene and 12 [n]paracyclophanes with n = 3–14. Density functional theory (DFT) with the B3LYP functional and all-electron Jorge-ATZP and x2c-TZVPPall-s basis sets was utilized for geometry optimization and magnetic shielding calculations, respectively. Additionally, the 6-311+G(d,p) basis set was incorporated for the purpose of comparing the magnetic shielding results. In addition to traditional evaluations such as NICS/NICSzz-Scan, and 2D-3D σiso(r)/σzz(r) maps, two new techniques were implemented: bendable grids (BGs) and cylindrical grids (CGs) of ghost atoms (Bqs). BGs a

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Publication Date
Tue Sep 24 2024
Journal Name
Arab World English Journal
A Critical Discourse Analysis of Women’s Representation in Maysaloon Hadi’s Novel The Black Eyes
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This study applies a discourse analysis framework to explore the portrayal of women in Maysloon Hadi’s novel (The Black Eyes) (2011), using Critical Discourse Analysis (CDA) and Norman Fairclough’s tri-dimensional model (1989) as the analytical foundation. It investigates the roles and challenges women face in the novel. While there is growing interest in the portrayal of women in literature, Iraqi literature—especially from the perspective of Iraqi women writers remains underexplored. Hadi’s *The Black Eyes* provides a unique case to examine this intersection. Despite the novel’s rich narrative, which offers insight into Iraqi women’s lives, there is a lack of comprehensive CDA to understand how its language constructs

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