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MOLECULAR MODELLING AND THEORETICAL DESIGN OF NOVEL NIRMATRELVIR DERIVATIVES AS SARS-COV-2 ENTRY INHIBITORS

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
Fri Apr 22 2022
Journal Name
Asian Journal Of Water, Environment And Pollution
An Ecological Comparison of Benthic Invertebrate Communities Between Sewage and Tigris River Water – Baghdad

In the current study, two sites were selected from the city of Adhamiya, central Baghdad. The first site is the Adhamiya Corniche, which includes a sample of river water and the second includes domestic sewage in the same area. The total density of benthic invertebrates was 775 ind/m2, which is divided into 15 taxa. Biological indices were found, such as the stability index, the abundance index, the biodiversity index (Shannon’s index), the homogeneity index, and the invader’s guide. The result showed an increase in the density of benthic invertebrates, as well as an increase in the diversity of these organisms.

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Publication Date
Tue May 05 2015
Journal Name
The 16th Science Conference/ College Of Basic Education.
Publication Date
Tue Jan 10 2017
Journal Name
Assiut J. Agric. Sci.
Publication Date
Fri Sep 01 2017
Journal Name
International Journal Of Engineering Research And Advanced Technology
Publication Date
Tue Feb 14 2023
Journal Name
Journal Of Educational And Psychological Researches
The Level of Congruence between Teachers' Methodological Expectations and Students' Attitudes towards these Expectations

Abstract

The aim of this research is to identify the general level of teachers’ curriculum expectations in (geography subject as a model), as well as the significance of the difference in the level of teachers’ curriculum expectations in light of the gender variables (male, female), the years of service (10 years or less - more than 10 years), the level of attitudes of fourth-grade literary students towards geography, the level of congruence between teachers’ curriculum expectations and the attitudes of fourth-grade literary students towards geography in light of the variables, the general level of congruence and the level of congruence between teachers’ curriculum expectations and the attitudes of studen

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Publication Date
Thu Jul 21 2022
Journal Name
Energies
Dynamic Characteristics and Demonstration of an Integrated Linear Engine Generator with Alternative Electrical Machines

A linear engine generator with a compact double-acting free piston mechanism allows for full integration of the combustion engine and generator, which provides an alternative chemical-to-electrical energy converter with a higher volumetric power density for the electrification of automobiles, trains, and ships. This paper aims to analyse the performance of the integrated engine with alternative permanent magnet linear tubular electrical machine topologies using a coupled dynamic model in Siemens Simcenter software. Two types of alternative generator configurations are compared, namely long translator-short stator and short translator-long stator linear machines. The dynamic models of the linear engine and linear generator, validated

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Publication Date
Mon Dec 24 2018
Journal Name
Bulletin Of The Iraq Natural History Museum (p-issn: 1017-8678 , E-issn: 2311-9799)
OCCURRENCE AND REDESCRIPTION OF THRYSSA SETIROSTRIS (BROUSSONET, 1782) (CLUPIFORMES, ENGRAULIDAE) FROM IRAQI MARINE WATER

    Nine fish specimens of Thryssa setirostris (Broussonet, 1782) were collected from the Arabian Gulf, during the period from July 2015 to April 2016. Because of the scarcity of this fish and overlapping and ambiguous of its taxonomic characters with other Thryssa spp., a detailed taxonomic study was conducted. The present study includes the most important meristic and morphometric characteristics.

 

    The mean of the total length of the specimens was 149.67 mm; dorsal fin consists of 12 rays, anal fin with 34-37 rays and pectoral fin with 12-13 rays; Gill rakers were 4 upper,1 medial an.10 lower. The most important character that isolates T. setiristis from

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Publication Date
Sat Dec 01 2018
Journal Name
Results In Physics
Radioactivity effect on the shape of even-even nuclei for uranium and thorium series

The purpose of present work is to study the relationship of the deformed shape of the nucleus with the radioactivity of nuclei for (Uranium-238 and Thorium-232) series. To achieve our purposes we have been calculated the quadruple deformation parameter (β2) and the eccentricity (e) and compare the radioactive series with the change of the and (e) as indicator for the changing in the nucleus shape with the radioactivity. To obtain the value of quadruple deformation parameter (β2), the adopted value of quadruple transition probability B (E2; 0+ → 2+) was calculated from Global Best fit equation. While the eccentricity (e) was calculated from the values of the minor and major ellipsoid axis’s (a & b). From the results, it is obvi

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Publication Date
Wed Nov 24 2021
Journal Name
Iraqi Journal Of Science
Comparison of Some Statistical Measurements Extracted From Benign, Malignant and Normal MRI Brain Images

People may believe that tissue of normal brain and brain with benign tumor
have the same statistical descriptive measurements that are significantly different
from the of brain with malignant tumor. Thirty brain tumor images were collected
from thirty patients with different complains (10 normal brain images, 10 images
with benign brain tumor and 10 images with malignant brain tumor). Pixel
intensities are significantly different for all three types of images and the F-test was
measured and found equal to 25.55 with p-value less than 0.0001. The means of
standard deviations and coefficients of variation showed that pixel intensities from
normal and benign tumors images are almost have the same behavior whereas the

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Publication Date
Sat Oct 01 2022
Journal Name
Journal Of Engineering
Evaluation of ANFIS and Regression Techniques in Estimating Soil Compression Index for Cohesive soils

Generally, direct measurement of soil compression index (Cc) is expensive and time-consuming. To save time and effort, indirect methods to obtain Cc may be an inexpensive option. Usually, the indirect methods are based on a correlation between some easier measuring descriptive variables such as liquid limit, soil density, and natural water content. This study used the ANFIS and regression methods to obtain Cc indirectly. To achieve the aim of this investigation, 177 undisturbed samples were collected from the cohesive soil in Sulaymaniyah Governorate in Iraq. Results of this study indicated that ANFIS models over-performed the Regression method in estimating Cc with R2 of 0.66 and 0.48 for both ANFIS and Regre

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