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.
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
... Show MoreThe 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.
... Show MoreAs 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
... Show MoreA series of Schiff base-bearing salicylaldehyde moiety compounds (1-4) had been designed, synthesized, subjected to insilico ADMET prediction, molecular docking, characterization by FT-IR, and CHNS analysis techniques, and finally to their Anti-inflammatory profile using cyclooxygenase fluorescence inhibitor screening assay methods along with standard drugs, celecoxib, and diclofenac. The ADMET studies were used to predict which compounds would be suitable for oral administration, as well as absorption sites, bioavailability, TPSA, and drug likeness. According to the results of ADME data, all of the produced chemicals can be absorbed through the GIT and have passed Lipinski’s rule of five. Through molecular docking with PyRx 0.8, these
... Show MoreAbstract: The aim of the current research is to identify (the relationship between deep understanding skills and mathematical modeling among fifth grade students) the research sample consisted of (411) male and female students of the fifth grade of biology distributed over the General Directorates of Education in Baghdad / Al-Rusafa / 2 / and Al-Karkh / 1 /, and two research tools were built: 1- A test of deep understanding skills, consisting of (20) test items and a scale for two skills. 2- The second test consists of (24) test items distributed among (18) essay items and (6) objective items. The psychometric properties of validity, stability, discriminatory strength, and effectiveness of alternatives were verified for the two tests fo
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