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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
Thu Oct 20 2022
Journal Name
Nano Biomedicine And Engineering
DFT-Quantum Chemical and Experimental Studies of a New 2-(Substituted Thio) Furan as a Corrosion Inhibitor in Acidic Media
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The corrosion inhibiting properties of the new furan derivative 5-(furan-2-ylmethylsulfonyl-4-phenyl-2,4- dihydro [1,2,4] triazole-3-thione in acidic solution (1.0 M HCl) were explored utilizing electrochemical, surface morphology (AFM), and quantum chemical calculations approaches. The novel furan derivative 5-(furan-2-ylmethylsulfonyl-4-phenyl-2,4- dihydro [1,2,4] triazole-3-thione shows with an inhibitory efficiency value of 99.4 percent at 150 ppm, carbon steel corrosion in acidic medium is effectively inhibited, according to the results. The influence of temperature on corrosion prevention was studied using adsorption parameters and activation thermodynamics. The novel furan derivative creates a protective layer over the metallic surfa

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Publication Date
Fri Dec 15 2023
Journal Name
Al-academy
Utilising modelling software to convert functional utensils into ceramic art.
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Contemporary art has been widely affected by technology, and ceramics production is no exception. As an ancient art that originates from clay and other humble materials found in the ground, ceramics is considered one of the most adaptable art forms. Once it is realised how flexible ceramics as a material is, it can be easily altered into endless forms and shapes. Therefore, it is vital for ceramics practitioners to find a relationship between this wonderful material and the media of contemporary art, culture and modelling software or technology in general so that they can take their deformable art pieces to a whole new level. Such a relationship is worth investigating. Thus, for the purposes of this research, several ceramic pieces were

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Publication Date
Fri May 01 2020
Journal Name
Journal Of Engineering
Parametric Study on Unconnected Piled Raft Foundation Using Numerical Modelling
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Piled raft is commonly used as foundation for high rise buildings. The design concept of piled raft foundation is to minimize the number of piles, and to utilize the entire bearing capacity. High axial stresses are therefore, concentrated at the region of connection between the piles and raft. Recently, an alternative technique is proposed to disconnect the piles from the raft in a so called unconnected piled raft (UCPR) foundation, in which a compacted soil layer (cushion) beneath the raft, is usually introduced.  The piles of the new system are considered as reinforcement members for the subsoil rather than as structural members. In the current study, the behavior of unconnected piled rafts systems has been studie

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Publication Date
Thu Dec 01 2016
Journal Name
Bioresource Technology
Date seed characterisation, substrate extraction and process modelling for the production of polyhydroxybutyrate by Cupriavidus necator
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Publication Date
Fri Jan 01 2016
Journal Name
Chemistry And Materials Research
Synthesis of Triazolo and Pyrazolo Derivatives of Quinoline Nucleus
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New heterocyclic derivatives of quinoline are reported. Reaction of quinoline-2-thiol 4 with hydrazine hydrate gave 2-hydrazionoquinoline 5. Treatment of 5 with CS2 in pyridine afforded 1,2,4-triazolo-[4,3-a]- quinolin-1-2H-thione 6, whereas the reaction of 5 with carboxylic acids namely formic acid or acetic acid, yielded the 1,2,4-triazol-[4,3-a]-quinolin 7 or 5-methyl-1,2,4-triazolo [4,3-a]-quinoline 8 through ring closure. Diazotization of 5 under acidic conditions produced the fused tetrazole compound 9, tetrzolo-[1,5-a]- quinoline. Moreover, treatment of 5 with active methlyene compounds gave two pyrazole derivatives 10 and 11. Azomethines 12a-e were prepared through condensation of 5 with aromatic aldehydes or ketones.

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Publication Date
Sat Oct 01 2022
Journal Name
Lark Journal
The role of metaphor in the embodiment of female images (In the novel by Ludmila Ulitskaya "Sincerely Yours Shurik" as model)
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The research deals with metaphors as being one of the primary means used by Lyudmila Ulitskaya when writing the novel " Sincerely Yours Shurik ", to form diverse and multifaceted collective female images of representatives of the classic psychological patterns presented in the work. This research reflects the results of the study related to the work of Lyudmila Yevkinevna Ulitskaya, an actress of modern Russian prose. The novel "The Sincerely to You Shorek" is one of Ludmila Ulitskaya's creations (the year of writing - 2003), which, like her other works, is distinguished by a unique presentation style, rich vocabulary, lexical and semantic diversity, and a special style of writing. writer. The main objective of the research is to look at th

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Publication Date
Tue Mar 31 2015
Journal Name
Iraqi Journal Of Chemical And Petroleum Engineering
Performance of Corrosion Inhibitors Blend for Simulated Industrial Cooling Waters under Dynamic Conditions
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   The inhibitive action of a blend of sodium nitrite/sodium hexametaphosphate (SN+SHMP) on corrosion of carbon steel in simulated cooling water systems (CWS) has been investigated by weight loss and electrochemical polarization technique. The effect of temperature, velocity, and salts concentrations on corrosion of carbon steel were studied in the absence and presence of mixed inhibiting blend. Also the effect of inhibitors blend concentrations (SN+SHMP), temperatures, and rotational velocity, i.e., Reynolds number (Re) on corrosion rate of carbon steel were investigated using Second-order Rotatable Design (Box-Wilson Design) in performing weight loss and corrosion potential approach. Electrochemical polarization measurements

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Publication Date
Wed Mar 15 2023
Journal Name
Al-academy
Active design and its principles in industrial product design
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 The problem of the research came through the following question (what is the effectiveness of active design in contemporary industrial products), and it emphasized the importance of research to make society with its members in a positive state of activity, and what can help the industrial product design to achieve this, but the goal of the study is (determining the characteristics and principles of design Active and its effectiveness in the industrial product), and the study was determined by industrial products related to daily, recreational and sports activity, The researcher relied on a form to determine the axes of analysis for the sample models, in order to reach the results of the research, the most important of which are: Realiz

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Publication Date
Thu Oct 24 2024
Journal Name
Applied Water Science
Tectonic activation and the risk of Ilisu Dam collapse to Iraq through modelling and simulation using HEC-RAS
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Abstract<p>Floods caused by dam failures can cause huge losses of life and property, especially in estuarine areas and valleys. In spite of all the capabilities and great improvements reached by man in the construction of dams and their structures, they will remain helpless before the powerful forces of nature, especially those related to tectonic activation, and the occurrence of earthquakes of different intensities.</p><p>The region extending from the Ilisu Dam in Turkey to the Mosul Dam in Iraq was chosen as an area for this study, and the HEC-RAS application was used to simulate the collapse of the Ilisu Dam due to a major earthquake, to know the magnitude of the risks and losses that could result</p> ... Show More
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Publication Date
Fri Dec 30 2022
Journal Name
Eastern-european Journal Of Enterprise Technologies
Experimental investigation and modelling of residual stresses in face milling of Al-6061-T3 using neural network
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Milling process is a common machining operation that is used in the manufacturing of complex surfaces. Machining-induced residual stresses (RS) have a great impact on the performance of machined components and the surface quality in face milling operations with parameter cutting. The properties of engineering material as well as structural components, specifically fatigue life, deformation, impact resistance, corrosion resistance, and brittle fracture, can all be significantly influenced by residual stresses. Accordingly, controlling the distribution of residual stresses is indeed important to protect the piece and avoid failure. Most of the previous works inspected the material properties, tool parameters, or cutting parameters, bu

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