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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
Sun Nov 01 2020
Journal Name
Civil Engineering Journal
Flexural Behavior of Composite GFRP Pultruded I-Section Beams under Static and Impact Loading

In this study, the effect of glass fiber reinforced polymer (GFRP) section and compressive strength of concrete in composite beams under static and low velocity impact loads was examined. Modeling was performed and the obtained results were compared with the test results and their compatibility was evaluated.‎ Experimental tests of four composite beams were carried out, where two of them are control specimen with 20 MPa compressive strength of concrete deck slab and 50 MPa for other. Bending characteristics were affected by the strength of concrete under impact loading case, as it increased maximum impact force and damping time at a ratio of 59% and reduced the damping ratio by 47% compared to the reference hybrid beam. Under stat

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Publication Date
Wed Mar 30 2016
Journal Name
Iraqi Journal Of Chemical And Petroleum Engineering
Kinetics and Mass Transfer Study of Oleic Acid Esterification over Prepared Nanoporous HY zeolite

A mathematical model was proposed to study the microkinetics of esterification reaction of oleic acid with ethanol over prepared HY zeolite catalyst. The catalyst was prepared from Iraqi kaolin source and its properties were characterized by different techniques. The esterification was done under different temperature (40 to 70˚C) with 6:1 for molar ratio of ethanol to oleic acid and 5 % catalyst loading.    The microkinetics study was done over two period of time each period was examined individually to calculate the reaction rate constant and activation energy. The impact of the mass transfer resistance to the reactant was also investigated; two different studies have been accomplished to do this purpose.    The e

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Publication Date
Mon Jan 25 2021
Journal Name
Journal Of Craniofacial Surgery
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Publication Date
Sat Dec 04 2021
Journal Name
Transportation Research Record: Journal Of The Transportation Research Board
Gradation Effects on Strength and Deformation Properties of High-Quality Crushed Rock Base Materials

The importance of specifying proper aggregate grading for achieving satisfactory performance in pavement applications has long been recognized. To improve the specifications for superior performance, there is a need to understand how differences in aggregate gradations within the acceptable limits may affect unbound aggregate base behavior. The effects of gradation on strength, modulus, and deformation characteristics of high-quality crushed rock base materials are described here. Two crushed rock types commonly used in constructing heavy-duty granular base layers in the State of Victoria, Australia, with three different gradations each were used in this study. The gradations used represent the lower, medium, and upper gradation li

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Publication Date
Mon Dec 01 2014
Journal Name
Advances In Structural Engineering
CFRP Strengthening of RC Beams with Multiple Openings Subjected to Static and Impact Loads

The provision of openings in serviceable reinforced concrete beams may result in a substantial decline in the beam's capacity and integrity, indicating the necessity of opening strengthening. The present study investigates the experimental response of reinforced concrete T-beams with multiple web-strengthened openings disposed in shear span to static and impact loads. Fourteen RC T-beams were tested in two groups, each of seven beams. The first group was tested under static loading up to failure, while the second group was tested under repeated impact loading until the width of shear cracks reached 0.3 mm. The residual static strengths of the beams subjected to impact loading were then determined. The test variables considered were

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Publication Date
Sun Sep 01 2019
Journal Name
Research Journal Of Pharmacy And Technology
Effect different concetration and pH on complexes formation of New Tetradentate Schiff base Ligand

New N2O2 donor kind Schiff basehas been destined and structured by reaction Ampyrone with O-hydroxyacetophenone and Anthranilic acid. The metal complexes of the Schiff base with Mn(II), Hg(II), Ni(II), Cu(II), and Co(II) metal ions were designed and characterized by magnetic susceptibility, elemental analyses, molar conduction, IR, and 1H NMR,UV-Vis spectral metrics.The UV-Vis. and magnetic susceptibility data of the complexes suggest a square-planar, tetrahedraland octahedral geometries around the central metal ions. All elaborations were accomplished after determination the optimum molar concentration and pH which followed law of Lambert-Beer's in the researches pH scopes. The composition of these complexes were conclude dapprobating to t

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Publication Date
Sat Dec 30 2023
Journal Name
Iraqi Journal Of Science
Facies Analysis, Diagenetic Features and Depositional Environment of the Kometan Formation from Northeastern Iraq

This study involves microfacies analysis of the Kometan Formation from northeastern Iraq supported by detailed petrographic investigation for the main components and diagenetic processes using a petrographic microscope, scanning electron microscope (SEM), and X-Ray diffraction (XRD). The techniques have revealed that the formation includes two microfacies; lime wackestone and lime packstone microfacies which in turn are subdivided into seven sub-microfacies, that were deposited in the quiet and deep marine environment. Planktonic foraminifera (keeled and globular chamber types) are dominant, along with oligostegina in addition to subordinate benthonic foraminifera and fine-grained bioclasts. Calcite forms the main mineralogical compositi

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Publication Date
Sat Dec 30 2023
Journal Name
Iraqi Journal Of Science
Investigation of the Baryonic Mass Tully–Fisher Relationship for Normal and Barred Spiral Galaxies

     In this study, the stellar mass M*(LB) and the atomic gas mass MHI (LB) were utilized to evaluate the baryonic mass Tully–Fisher (Mb) of disc system spiral galaxies (for normal spiral and barred spirals) and to obtain an empirical relation between masses Mb, MHI, M* and optical luminosity at blue range LB. The data for the studied sample was collected from literature papers for unbarred (normal) and barred-type morphological spiral galaxies. Therefore, in this work, the sample of data was chosen to analyze the baryonic mass Tully–Fisher relationship for normal and barred spiral galaxies. Statistical analysis of the connections was used between the

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Publication Date
Sat Jan 02 2021
Journal Name
Al-qadisiyah Journal For Engineering Sciences
Improving the Moisture Damage Resistance of HMA by Using Ceramic Fiber and Hydrated Lime

The Moisture damage is considered as one of the main challenge for the experts in the field of asphalt pavement design. The aims of the present study is to modify moisture resistance of the asphalt concrete by utilizing ceramic fibers as a type of reinforcement incorporated with hydrated lime. For this purpose, a penetration grade of the asphalt cement (40-50) was utilized as a binder with an aggregate of the maximum nominal size of 12.5mm and mineral filler limestone dust. A series of specimens has been fabricated by utilizing 0.50, 1.0, 1.5, and 2.0 percentages of ceramic fibers. For each of these contents, another subsequent group of specimens with hydrated lime with 0.0, 1.0, 1.5, and 2.0 percentages were moulded. For the additi

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Publication Date
Mon Oct 25 2021
Journal Name
Biomedicine
Serum levels of CXCL-8, IL-10, and TNF-alpha in ankylosing spondylitis patients

The mean age of AS patients was (35.0 ± 9.8) years.When the patients and control subjects were divided into different age groups (>40, 30-40, <30 years), the differences were not significantin terms of disease prevalence. The results also showed that the percentage of male patients is higher than that of females. There was no significant difference (P?0.05) between patients and controls in the distribution of males and females.Most of the patients had the disease for a period of 5 years or higher, with a disease severity of ? 2.1 and functional disability degree of I, II. The resultsshoweddifferent patterns of distribution for the three tested cytokines. A significant increase in the level of TNF-?, anon-significantincrease i

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