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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 Jun 15 2021
Journal Name
Al-academy
The Relations Of Design And The Role Of It Making The Idea For Fashion Design
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Publication Date
Mon Aug 07 2017
Journal Name
Ibn Al-haitham Journal For Pure And Applied Sciences
Synthesis and Preliminary Pharmacological Evaluation of Some New Triazole Derivatives
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  On the basis of the results which was previously obtained from the structural and the theoretical studies on ~-adrenergic drugs, a series of 2-propanolamine derivatives containing triazole moiety have been prepared and evaluated for their cardiovascular activity . These derivatives were tested by using spontaneously-beating right atria of albino rats.

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Publication Date
Sun Apr 23 2017
Journal Name
Ibn Al-haitham Journal For Pure And Applied Sciences
Synthesis and antimicrobial evaluation of new 1,3,4 – Thiadiazole Derivatives
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The amino thiadiazole [I] on treatment with aromatic aldehydes yielded Schiff bases [IIa-c] , which cyclized to thiazolidinone [IIIa-c] derivatives by reaction with thioglycolic acid .Reaction of carbon disulfide and methyl iodide with [I] gavedithiomethyl[IV] which on treatment with o-phenylenediamine gave the condensed N-Imidazolythiadiazolylamine [V] , However , reaction of [I] with phenylisocyanate and phenylisothiocyanate afforded the carbamideand carbothiamide derivatives[VI.VII]a-c. The structure of these compounds was characterized from their  melting point , FTIR spectroscopy and elementalanalysis

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Publication Date
Mon Jun 03 2019
Journal Name
Journal Of Global Pharma Technology
New Diquinazoline Derivatives: Synthesis and Evaluation of AntiBacterial Activi
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Oxazine and quinazoline has a very important in organic chemistry especially in hetero cyclic fields. this research consist the preparation of 4H,4'H-2,2'-bibenzo[d][1,3]oxazine-4,4'-dione compound (1) from di acid chloride with 2-aminobenzoic acid in pyridine as solvent to give compound (2) 3,3'-diamino-2,2'- biquinazoline-4,4'(3H,3'H)-dione .compound 2 include free amino group .this compound was reacted with maleic and phthalic anhydride for synthesized of cyclic imide compounds (3,4).another reaction for compound 2 with some substituted aromatic aldehyde for prepared of some novel Schiff bases (5-9) contains quinazoline ring. compound 1 was treated with sulfathiazole and sulfadiazine for synthesized of sulfa compounds contains sulf

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Publication Date
Tue Dec 29 2020
Journal Name
Iraqi Journal Of Pharmaceutical Sciences ( P-issn 1683 - 3597 E-issn 2521 - 3512)
Synthesis, Characterization, and Antibacterial Evaluation of New Vanillic Acid Derivatives
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Publication Date
Thu Dec 01 2011
Journal Name
Journal Of Engineering
THEORETICAL AND EXPERIMENTAL STUDY ON THERMAL PERFORMANCE OF CLOSED WET COOLING TOWER
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Thermal performance of closed wet cooling tower has been investigated experimentally and theoretically
in this work. The theoretical model based on heat and mass transfer equations and heat and mass transfer balance equations which are established for steady state case. A new small indirect cooling tower was used for conducting experiments. The cooling capacity of cooling tower is 1 kW for an inlet water temperature of 38oC, a water mass velocity 2.3 kg/m2.s and an air wet bulb temperature of 26oC. This study investigates the relationship between saturation efficiency, cooling capacity and coefficient of performance of closed wet cooling tower versus different operating parameters such wet-bulb temperature, variable air-spray water fl

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Publication Date
Sun Jan 01 2023
Journal Name
3rd International Conference On Smart Cities And Sustainable Planning
Theoretical structure of apparent and latent in the urban townscape: Subject review
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Publication Date
Fri Mar 01 2024
Journal Name
Baghdad Science Journal
Photo Degradation of Solochrom Violet Dye by ZnO: Experimental and Theoretical Study
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The present project involves photodegrading the dye solochrom violet under advanced oxidation techniques at (25 oC) temperature and UV light. Zinc Oxide (ZnO) and UV radiation at a wavelength of 580 nm were used to conduct the photocatalytic reaction of the solochrom violet dye. One of the factors looked into was the impact of the starting conditions. pH, the amount of original hydrogen peroxide, and the dye concentration time radiation were used. For hours, the kinetics and percentages of degradation were examined at various intervals. In general, it has been discovered that the photodegradation rates of the dye were greater when H2O2 and ZnO were combined with UV light. The best wavelength to use was determined. Modern oxidation techni

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Publication Date
Thu Oct 31 2013
Journal Name
Al-khwarizmi Engineering Journal
Theoretical and Practical Investigation of Blood Flow through Stenosed Coronary Lad Artery
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Atherosclerosis is the most common causes of vascular diseases and it is associated with a restriction in the lumen of blood vessels. So; the study of blood flow in arteries is very important to understand the relation between hemodynamic characteristics of blood flow and the occurrence of atherosclerosis.

looking for the physical factors and correlations that explain the phenomena of existence the atherosclerosis disease in the proximal site of LAD artery in some people rather than others is achieved in this study by analysis data from coronary angiography as well as estimating the blood velocity from coronary angiography scans without having a required data on velocity by using some mathematical equations and physical laws. Fif

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Publication Date
Mon Jun 19 2023
Journal Name
Journal Of Engineering
EXPERIMENTAL AND THEORETICAL INVESTIGATIONS FOR BEHAVIOR OF PRECAST CONCRETE GIRDERS WITH CONNECTIONS
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This research presents experimental and theoretical investigation of 15 reinforced concrete spliced and nonspliced girder models. Splices of hooked dowels and cast in place joints, with or without strengthening steel plates were used. Post-tensioning had been used to enhance the splice strength for some spliced girders. The ANSYS computer program was used for analyzing the spliced and non-spliced girders. A nonlinear three dimensional element was used to represent all test girders. The experimental results have shown that for a single span girder using steel plate connectors in the splice zone has given a sufficient continuity to resist flexural stresses in this region. The experimental results have shown that the deflection of hooked do

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