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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
Sat Jan 01 2022
Journal Name
Aip Conference Proceedings
Theoretical calculation of the electronic current at N3 contact with TiO2 solar cell devices
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In this study, a theoretical scenario has been used to calculate the electronic current in sensitizer N3 molecule contact to TiO2 semiconductor for electrons in functional solar cells. It is known to play an important role on the compute the eficiency of solar cell. Some parameters of electronic current such as the transition energy, driving force energy, barrier height coupling overlapping values are determined. Transition energy is a necessary parameter to calculate the electronic current in solar cell with using wide polarity solvents Acetic acid, 2-Methoxyethanol, 1-Butanol, Methyl alcohol, chloroform, N,N-Dimethylacetamide and Ethyl alcohol via the quantum donor-acceptor system. Here, we show the results of transition energy can be var

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Publication Date
Sun Dec 03 2017
Journal Name
Al-khwarizmi Engineering Journal
A theoretical study for increasing production of electric power from Iraqi steam power plants.
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This article conclude a theoretical study for the possibility to produce additional electric power from Iraqi steam power plants by  cutting – off high-pressure feed water heaters .  Three separated steam power plants which Dura , south –Baghdad and Nasria were studied . The investigation showed the possibity of increasing the electric power from 10 to 15% for Dura and Nasria , whereas 6% for south – Baghdad . According to the nowadays of operation to Iraqi steam power plants , the results showed that by cutting–off high  pressure feed water heaters we can generate additional electric power about 250 MW during 3-4 hrs. daily. In addition, the fuel consumption can be reduced in comparison with diesel generat

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Publication Date
Tue Dec 05 2023
Journal Name
Engineering, Technology & Applied Science Research
Theoretical Analysis of Composite RC Beams with Pultruded GFRP Beams subjected to Impact Loading
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Glass Fiber Reinforced Polymer (GFRP) beams have gained attention due to their promising mechanical properties and potential for structural applications. Combining GFRP core and encasing materials creates a composite beam with superior mechanical properties. This paper describes the testing encased GFRP beams as composite Reinforced Concrete (RC) beams under low-velocity impact load. Theoretical analysis was used with practical results to simulate the tested beams' behavior and predict the generated energies during the impact loading. The impact response was investigated using repeated drops of 42.5 kg falling mass from various heights. An analysis was performed using accelerometer readings to calculate the generalized inertial load

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Publication Date
Tue Dec 05 2023
Journal Name
Engineering, Technology & Applied Science Research
Theoretical Analysis of Composite RC Beams with Pultruded GFRP Beams subjected to Impact Loading
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Glass Fiber Reinforced Polymer (GFRP) beams have gained attention due to their promising mechanical properties and potential for structural applications. Combining GFRP core and encasing materials creates a composite beam with superior mechanical properties. This paper describes the testing encased GFRP beams as composite Reinforced Concrete (RC) beams under low-velocity impact load. Theoretical analysis was used with practical results to simulate the tested beams' behavior and predict the generated energies during the impact loading. The impact response was investigated using repeated drops of 42.5 kg falling mass from various heights. An analysis was performed using accelerometer readings to calculate the generalized inertial load. The in

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Publication Date
Sat Jan 01 2022
Journal Name
Aip Conference Proceedings
Theoretical calculation of the electronic current at N3 contact with TiO2 solar cell devices
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(3) (PDF) Theoretical calculation of the electronic current at N3 contact with TiO2 solar cell devices. Available from: https://www.researchgate.net/publication/362780274_Theoretical_calculation_of_the_electronic_current_at_N3_contact_with_TiO2_solar_cell_devices [accessed May 01 2023].

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Publication Date
Wed May 08 2019
Journal Name
Digest Journal Of Nanomaterials And Biostructures
IMPROVING SENSITIVITY OF In 2 O 3 AGAINST NO 2 TOXIC GAS BY LOADING TIN OXIDE
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The paper discusses the structural and optical properties of In 2 O 3 and In 2 O 3-SnO 2 gas sensor thin films were deposited on glass and silicon substrates and grown by irradiation of assistant microwave on seeded layer nucleated using spin coating technique. The X-ray diffraction revealed a polycrystalline nature of the cubic structure. Atomic Force Microscopy (AFM) used for morphology analysis that shown the grain size of the prepared thin film is less than 100 nm, surface roughness and root mean square for In 2 O 3 where increased after loading SnO 2 , this addition is a challenge in gas sensing application. Sensitivity of In 2 O 3 thin film against NO 2 toxic gas is 35% at 300 o C. Sensing properties were improved after adding Tin Oxi

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Publication Date
Tue Oct 01 2024
Journal Name
Association Of Arab Universities Journal Of Engineering Sciences
Interactive Design of Pediatric Hospital spaces
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Publication Date
Sat Feb 02 2019
Journal Name
Journal Of The College Of Education For Women
Simplification of new fashion design methods
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Simplification of new fashion design methods

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Publication Date
Tue Feb 05 2019
Journal Name
Journal Of The College Of Education For Women
Effectiveness of Woman's Personality between the Public and Private Event the Novel Feminist Iraqi 2003 - 2013
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After we completed this book search we must extraction most important the findings.
Event of war a majar impact on same as all human being but signed and its impact in the
psyche of iraqi woman unparalleled result of the suffering that were produced by these wars
that contributed to the destabilization of Her life at all levels a woman has lost her father,
husband and son an brother as well as extreme poverty caused by the economic blockade
brought in to existence wars that exacerbated the suffering was the woman to work and
economic in order to provide a living for her and her family and pre – empt the dreams and
ambitions so he excelled writer Iraqi in portraying the succession of wars that ate every thing
and

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Publication Date
Tue Jan 01 2013
Journal Name
Chemical And Process Engineering Research
Synthesis and Characterization of Complexes of Schiff Base [1, 2-Diphenyl -2- 2-{[1-(3-Amino-Phenyl)-Ethylidene]-Hydrazono Methyl}-Phenol] with Mn(II), Fe(II), Co(II), Cu(II), Zn(II), Cd(II), Ni(II), and Hg(II) Ions
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The new tridentate Schiff base ligand (HL)namely 2-{[1-(3-amino-phenyl)-ethylidene]-hydrazono methyl}- phenol containing (N N O)as donors atoms was prepared in two steps:Step (1): By the reaction of 3- aminoacetophenone with hydrazine monohydrate under reflux in methanol and drops of glacial acetic acid gave the intermediate compound 3-(1- hydrazono ethyl)-phenol amine.Step (2): By the reaction of 3-(1-hydrazono ethyl)-phenol amine with salicyaldehyde under reflux in methanol, gave the ligand (HL).The prepared ligand was characterized by I.R, U.V-Vis,1H- 13C NMR spectra and melting point and reacted with some metal ions under reflux in methanol with (1:1) ratio gave complexes of the general formula: [MClL]. Where: M= Mn(II), Fe(II), Co(II),

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