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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
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
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
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
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
Sat Sep 01 2012
Journal Name
Journal Of Economics And Administrative Sciences
Petroleum Derivatives in Iraq The phenomenon of Renewable or Passing crisis
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     Iraq economy suffered, nor , still many difficulties and problems , including oil derivatives crisis that emerged in 2004 and was the most prominent features of the inability of local production to meet the needs of the increasing growth of consumption, the crisis has cast a shadow on the growth of national in general, and citizen living in particular. Therefore, the real test of crisis and challenge to the capacity of government agencies to manage the crisis and control and reduce its harmful effects, which disappear in a region or sector, even begin to appear in another, given the multiplicity and complexity of third-party solution for remedying the negative consequences of deliberate.

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Publication Date
Wed Apr 01 2020
Journal Name
Biochem. Cell. Arch.
6-Mercaptopurine Derivatives: Maintenance Therapy Of Acute Lymphoblastic Leukemia: A Review
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Publication Date
Sun Dec 25 2022
Journal Name
International Journal Of Drug Delivery Technology
Synthesis, Characterization of New Isatin-Ibuprofen Derivatives with Expected Biological Activity
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Ibuprofen is one of the most important members of NSAIDs, named aryl propionic acid derivative. Isatin (1H-indole-2,3-dione) is an important molecule of heterocyclic compounds that have many biological activities. This work illustrates the synthesis of new ibuprofen-isatin derivatives by connecting ibuprofen hydrazide with different isatin derivatives by a condensation reaction, followed by characterization by fourier-transform infrared spectroscopy (FTIR) and proton nuclear magnetic resonance (1H-NMR) spectroscopy. The anti-inflammatory activity was evaluated by using the egg-white induce edema method for all the synthesized compounds (5-8), the compounds 5 and 6 showed better anti-inflammatory activity than ibuprofen as a standard compoun

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Publication Date
Fri May 01 2020
Journal Name
Journal Of Physics: Conference Series
A CERTAIN SUBCLASS OF MULTIVALENT HARMONIC FUNCTIONS DEFINED BY RUSCHEWEYH DERIVATIVES
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Abstract<p>We introduce a new class of harmonici multivalent functions define by generalized Rucheweyh derivative operator. We also obtain several interesting propertiesi such as sharp coefficienit estimates, distortioni bound, extreme points, Hadamardi product and other several results. Derivative; extreme points.</p>
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Publication Date
Sun Dec 25 2022
Journal Name
International Journal Of Drug Delivery Technology
Synthesis, Characterization of New Isatin-Ibuprofen Derivatives with Expected Biological Activity
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Ibuprofen is one of the most important members of NSAIDs, named aryl propionic acid derivative. Isatin (1H-indole-2,3-dione) is an important molecule of heterocyclic compounds that have many biological activities. This work illustrates the synthesis of new ibuprofen-isatin derivatives by connecting ibuprofen hydrazide with different isatin derivatives by a condensation reaction, followed by characterization by fourier-transform infrared spectroscopy (FTIR) and proton nuclear magnetic resonance (1H-NMR) spectroscopy. The anti-inflammatory activity was evaluated by using the egg-white induce edema method for all the synthesized compounds (5-8), the compounds 5 and 6 showed better anti-inflammatory activity than ibuprofen as a standard

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Scopus (6)
Crossref (1)
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