Preferred Language
Articles
/
lxd6LZIBVTCNdQwCkafQ
MOLECULAR MODELLING AND THEORETICAL DESIGN OF NOVEL NIRMATRELVIR DERIVATIVES AS SARS-COV-2 ENTRY INHIBITORS
...Show More Authors

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.

Scopus Clarivate Crossref
View Publication
Publication Date
Fri Jul 29 2022
Journal Name
Journal Of Environmental Science And Health, Part A
Comparing the efficiency of N-doped TiO<sub>2</sub> and commercial TiO<sub>2</sub> as photo catalysts for amoxicillin and ciprofloxacin photo-degradation under solar irradiation
...Show More Authors

View Publication
Crossref (22)
Crossref
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
...Show More Authors

  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 More
View Publication Preview PDF
Scopus (4)
Crossref (1)
Scopus Crossref
Publication Date
Sat Sep 01 2018
Journal Name
Polyhedron
Novel dichloro (bis {2-[1-(4-methylphenyl)-1H-1, 2, 3-triazol-4-yl-κN3] pyridine-κN}) metal (II) coordination compounds of seven transition metals (Mn, Fe, Co, Ni, Cu, Zn and Cd)
...Show More Authors

Preview PDF
Publication Date
Wed Dec 15 2021
Journal Name
Al-academy
Simulation of myths in industrial product design "the seven eyes amulet as a model"
...Show More Authors

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.

... Show More
View Publication Preview PDF
Crossref
Publication Date
Tue Oct 25 2022
Journal Name
International Journal Of Pavement Research And Technology
Modelling Joint Deterioration in Roller Compacted Concrete Pavement
...Show More Authors

View Publication
Scopus (4)
Crossref (4)
Scopus Crossref
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
...Show More Authors

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

... Show More
View Publication Preview PDF
Crossref (1)
Scopus Clarivate Crossref
Publication Date
Sun Oct 01 2023
Journal Name
Baghdad Science Journal
Synthesis, characterization, molecular docking, ADMET prediction, and anti-inflammatory activity of some Schiff bases derived from salicylaldehyde as a potential cyclooxygenase inhibitor
...Show More Authors

A 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 More
View Publication Preview PDF
Scopus (16)
Crossref (4)
Scopus Crossref
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
...Show More Authors

View Publication
Scopus (2)
Crossref (2)
Scopus Crossref
Publication Date
Wed Apr 22 2026
Journal Name
Modeling Earth Systems And Environment
Ghost-rock karstification and cave system modelling in the Middle Atlas, Morocco
...Show More Authors

View Publication
Scopus Crossref
Publication Date
Tue Mar 02 2021
Journal Name
Turkish Journal Of Computer And Mathematics Education
Deep understanding skills and their relationship to mathematical modelling among fifth grader
...Show More Authors

Abstract: 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

... Show More
View Publication Preview PDF