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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 Feb 01 2021
Journal Name
Journal Of Engineering Science And Technology
Water quality modelling and management of diyala river and its impact on tigris river
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Publication Date
Mon Jan 01 2024
Journal Name
Baghdad Science Journal
A Theoretical Investigation of Chemical Bonding of a Heterometallic Trinuclear Cluster Containing Iridium and Ruthenium: [(Cp*Ir) (CpRu)2 (μ3-H) (μ-H)3] by QTAIM Approach
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  Numerous integral and local electron density’s topological parameters of significant metal-metal and metal-ligand bonding interactions in a trinuclear tetrahydrido cluster [(Cp* Ir) (Cp Ru)2 (μ3-H) (μ-H)3]1 (Cp = η5 -C5Me5), (Cp* = η5 -C5Me4Et) were calculated and interpreted by using the quantum theory of atoms in molecules (QTAIM). The properties of bond critical points such as the delocalization indices δ (A, B), the electron density ρ(r), the local kinetic energy density G(r), the Laplacian of the electron density ∇2ρ(r), the local energy density

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Publication Date
Fri Jan 01 2021
Journal Name
Aip Conference Proceedings
Highly-charged EDTA-2Na salt as a novel draw solution in pressure-retarded Osmosis process
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Publication Date
Fri Jun 28 2024
Journal Name
Arab World English Journal
Cowboy as a Symbol of Individualism: A Pragmatic Analysis of Red Dead Redemption 2
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As cultures are mainly divided into collectivistic and individualistic, members tend to emphasize, through communication, either their position as part of their group or their independence from the group. This emphasis is manifested in using the pragmatic concepts of positive politeness and negative politeness. The present study looks into the reflection of these two cultures in Rockstar’s renowned video game, Red Dead Redemption 2 (2018). It aims at identifying the two cultures as present in the game and showing their significance to its narrative. It fills the gap in the studies of language used within video games as well as its cultural reflections. The study addresses the following question: What are the positive and negative

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Publication Date
Wed Dec 15 2021
Journal Name
Al-academy
Simulation of myths in industrial product design "the seven eyes amulet as a model"
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The research is to identify the legend of the seven eyes amulet of Babylonian origin and the representations it carried of the link between the Babylonian past and the Islamic present presented in the design works of the promoted products, preserving its impact in the souls as a way to avoid the act of envy, and from this was the research problem that I want to get answers to, which That is (How was the legend of the seven-eyes amulet represented in the design of industrial products?), making its goal to identify how that legend was represented within the design work of marketed industrial products, and in order to reach the answer, the research presented many concepts starting with the legend in its various forms in industrial products.

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Publication Date
Tue Jan 02 2018
Journal Name
Journal Of Educational And Psychological Researches
Suicide (theoretical study)
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Statistics indicate criminal in most countries of the world that the suicide rate continues to increase, as it prevalence manufacturing and complexity of life and the intensification of conflicts and escalating problems of rising suicide rates. And suicide is death intentional, that is, the intentional act that leads to ending the life of the individual and self-on purpose. The current research aims to identify the suicide in terms of its causes and its factors and come up with recommendations for the prevention of suicide. Because suicide is a life-threatening problem has tried several theories of interpretation and stand on its grounds. Considering the theories of psychoanalysis (Freud) that suicide is the result of the individ

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Publication Date
Thu Oct 01 2026
Journal Name
Journal Of Babylon Center For Humanities Studies
The manifestations of existentialism in the novel "Life as an example" by writer Pinchas Sadia
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Publication Date
Sat Jun 19 2021
Journal Name
Iraqi Journal Of Pharmaceutical Sciences ( P-issn 1683 - 3597 E-issn 2521 - 3512)
Serum Chitotriosidase level as a Novel Biomarker for Therapeutic Monitoring of Nephropathic Cystinosis among the Iraqi children
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Background: Cystinosis is a rare autosomal recessive lysosomal storage disease with high morbidity and mortality. It is caused by mutations in the CTNS gene that encodes the cystine transporter, cystinosin, which leads to lysosomal cystine accumulation. It is the major cause of inherited Fanconi syndrome, and should be suspected in young children with failure to thrive and signs of renal proximal tubular damage. The diagnosis can be missed in infants, because not all signs of renal Fanconi syndrome are present during the first months of life. Elevated white blood cell cystine content is the cornerstone of the diagnosis. Since chitotriosidase (CHIT1 or chitinase-1) is mainly produced by activated macrophages both in normal and inflammator

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Publication Date
Tue Mar 30 2021
Journal Name
Baghdad Science Journal
Diversity Assessment by Molecular Barcoding and Seed Morphology in Ricinus communis L.: Molecular diversity of Ricinus seeds
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Fourteen morphologically varied Ricinus communis L. seeds were collected from different localities in Egypt, El-Sudan and Saudi Arabia. Seed morphology and ITS barcoding analysis were performed to assess their diversity and phylogenetic relationship. Sequence’s alignment of nrITS region from different accessions display high levels of genetic similarities. Cluster analysis could not group different accessions according to their geographical distribution. Nevertheless, the genetic barcodes are interestingly matched with the morphological features of the Ricinus seeds. In conclusion, seed morphology proved to be a valuable tool in evaluating biodiversity and phylogenetic relationship in plant species with different loca

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Publication Date
Fri May 05 2023
Journal Name
Journal Of Molecular Structure
Synthesis, spectral studies, DFT, biological evaluation, molecular docking and dyeing performance of 1-(4-((2-amino-5-methoxy)diazenyl)phenyl) ethanone complexes with some metallic ions
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Four Co(II), (C1); Ni(II), (C2); Cu(II), (C3) and Zn(II), (C4) chelates have been synthesized with 1-(4-((2-amino- 5‑methoxy)diazenyl)phenyl)ethanone ligand (L). The produced compounds have been identified by using spectral studies, elemental analysis (C.H.N.O), conductivity and magnetic properties. The produced metal chelates were studied using molar ratio as well as sequences contrast types. Rate of concentration (1 ×10􀀀 4 - 3 ×10􀀀 4 Mol/L) sequence Beer’s law. Compound solutions have been noticed height molar absorptivity. The free of ligand and metal chelates had been applied as disperse dyes on cotton fabrics. Furthermore, the antibacterial activity of the produced compounds against various bacteria had been investigated. F

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