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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
Tue Oct 10 2023
Journal Name
Current Trends In Biotechnology And Pharmacy
In silico Molecular Docking and Scrutinizing Druglike Properties of Selected Phytoconstituents Against TAK1, Xanthin Oxidase, and IL-1 β Targets in Gouty Arthritis
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Publication Date
Thu Apr 01 2021
Journal Name
Journal Of Molecular Structure
Mixed-ligand complexes of ampicillin derived Schiff base ligand and Nicotinamide: Synthesis, physico-chemical studies, DFT calculation, antibacterial study and molecular docking analysis
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A novel series of mixed-ligand complexes of the type, [ML1(L2)3]Clx [M= Cr(III), Fe(III), Co(II),Ni(II), Cu(II), Cd(II) and Hg(II), n = 2, 3], was synthesized using Schiff base (HL1) as main ligand, nicotinamide (L2) as secondary ligand, and the corresponding metal ions in 1:3:1 molar ratio. The main ligand, HL1 was prepared by the interaction of ampicillin drug and 4-chlorobenzophenone. The synthesized mixed ligand complexes were characterized by elemental analysis, UV-Vis, FT-IR,1H-NMR,13C-NMR and TG/DTG studies. In the mixed-ligand complexes, the Schiff base ligand, HL1 showed coordination to the central metal ion in tridentate manner via azomethine nitrogen, β-lactam ring oxygen and deprotonated carboxylic oxygen atoms, whereas the sec

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Publication Date
Tue Jun 14 2022
Journal Name
Al-academy
Semantic reflection of rhetorical expression in brand design
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The rhetoric is concerned with the expressive emphasis of things, the science of the statement takes the treatment of graphic images and rhetorical fiction, and in the science of the exquisite dealing with the study of verbal and moral improvements, and in the science of meanings took all related to compositions and methods, and these vocabulary entered into the field of art and its branches largely, especially in the uncle and art of design because it has a major role in including a lot of biological functions with a deep meaning of its comprehensiveness on the multiplicity of real meanings characterized by suggestive and important and semantics refer to the recipient in the research to refer to the recipient The discovery of the intern

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Publication Date
Thu Dec 15 2022
Journal Name
Al-academy
Characteristics of costume design in children's theater performances
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Theatrical costume constitutes a peculiarity in the theatrical performance because of its ability to communicate and communicate with the rest of the visual elements of the show in highlighting the intellectual and dramatic values. Fashion developments in theatrical performance, the second: the design elements of costumes and their characteristics, the third, which includes research procedures, and the fourth, in which the research results and conclusions were presented, including:

  • The play (Happening on the Farm) is considered one of the plays with educational, educational and aesthetic goals, as it carried in its formats the features of simplicity and diversity of the visual formal connotations of the child.
  • The c

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Publication Date
Sun Mar 30 2014
Journal Name
Iraqi Journal Of Chemical And Petroleum Engineering
Design of Horizontal Well Program for Ajeel Field
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Horizontal wells are of great interest to the petroleum industry today because they provide an attractive means for improving both production rate and recovery efficiency. The great improvements in drilling technology make it possible to drill horizontal wells with complex trajectories and extended for significant depths.
The aim of this paper is to present the design aspects of horizontal well. Well design aspects include selection of bit and casing sizes, detection of setting depths and drilling fluid density, casing, hydraulics, well profile, and construction of drillstring simulator. An Iraqi oil field (Ajeel field) is selected for designing horizontal well to increase the productivity. Short radius horizontal well is suggested fo

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Publication Date
Wed Mar 15 2023
Journal Name
Al-academy
Functional variables of responsive materials in product design
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The research discussed the topic of the functional role of responsive materials in being elements of a functional transformation in the design of industrial products, based on the study of the structures of smart materials and their performance capabilities at the level of action and self-reaction that characterize this type of materials.

Basic features of responsive materials have been identified to be elements of self-functional insertion into the industrial product design, which contributes to raising the efficiency and functional capacity of the industrial product and enhancing the ability of products to perform self-acting interactions in the structural structure of the material structure of the product and its ability to res

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Publication Date
Thu Mar 01 2018
Journal Name
Journal Of Engineering
Risks of Design Stage in Iraqi Construction Project
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The management of construction projects needs to complete the basics of system management and work. Starting from the idea and how to turn it into a full study and ended at the construction project completion arriving at the purpose prepared for it, so the projects need to control on its operation and integration system in order to succeed.

It is no secret for who concerned in construction projects field that the design stage is a very important stage in construction project because it determines the final features of the project through the requirements provided by the employer for the consultant to formulate it during this phase in the form of plans, drawings, and specifications, then translated on the ground as the shape of co

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Publication Date
Wed Oct 01 2014
Journal Name
Journal Of Economics And Administrative Sciences
Design of Self-Assessment Scale to Accreditation Standards
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The process of self-assessment plays a key role in achieving quality educational institutions (college, department or program academic particular), because the assessment process provides reviews of the effectiveness of the criteria used in the enterprise, especially in the field of teaching and learning, and is result self-assessment providing self-assessment report. The self- assessment can be performed at different levels (college, academic department, Master, Ph.D. program, or courses). The importance of the research focused on to provide a measure of self-assessment helps profile officials in the implementation of the assessment process are clear and precise and fast, and to provide them to measure the availability requireme

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Publication Date
Wed Dec 15 2021
Journal Name
Al-academy
Fantasy Parody in the Design of the Advertisement
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This research deals with the topic (Fantasy Parody in the Design of the Advertisement) in view of the important role that fantasia plays in designing the most creative and attractive advertisements to the recipients. The research problem lies in accordance with the following question:
What is the Fantasy Parody in the Design of the Advertisement?
It means the imagination, the unfamiliar; and features that emerge for it that distinguish it from other concepts. Fantasy advertisement is creativity in innovative ways, either through collage, merging, or the use of various artistic expressions in terms of intellectual and cultural awareness. When uses in the parody of advertisement, it has helped to come up with an aesthetic experie

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Publication Date
Thu Feb 07 2019
Journal Name
Iraqi Journal Of Laser
Design High Efficient Reflectivity of Distributed Bragg Reflectors
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Bragg Reflectors consist of periodic dielectric layers having an optical path length of quarter wavelength for each layer giving them important properties and makes them suitable for optoelectronics applications. The reflectivity can be increased by increasing the number of layers of the mirror to get the required value. For example for an 8 layers Bragg mirror (two layers for each dielectric pair), the contrast of the refractive index has to be equal to 0.275 for reaching reflectivity > 99%. Doubling the number of layers results in a reflectivity of 99.99%. The high reflectivity is purely caused by multiple-interference effects. It can be analyzed by using different matrix methods such as the transfer matrix method (TMM) which is the

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