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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
Fri Jun 28 2024
Journal Name
Al-rafidain Journal Of Medical Sciences ( Issn 2789-3219 )
Synthesis, Characterization, Molecular Docking, ADMET Study, and Antimicrobial Evaluation of New Mannich Bases of Isatin–Thiazole Imine Bases
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Background: The isatin molecule is present in many natural substances, including plants and animals, and is used to prepare compounds with various biological activities. Objectives: To synthesize a new series of isatin derivatives with the expectation that they will have antimicrobial activity. Methods: Thiazole Schiff bases were synthesized from various Mannich bases of isatin to evaluate their antimicrobial properties. Initially, Mannich bases (2a–e) were synthesized by reacting isatin with formaldehyde and different secondary amines. Subsequently, they were treated with 2-aminothiazole to yield the final compounds (3a–e). Spectroscopic characterization was done via FT-IR and 1H-NMR. The antimicrobial screening was conducted o

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Publication Date
Fri May 23 2025
Journal Name
Reproductive Health Of Woman
Molecular detection of Rubella virus (1E genotype) in clinical sample of pregnant women, and it’s related to abortion
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Pregnant women who have rubella may potentially pass the infection on to their unborn offspring. A congenital rubella infection can result in a miscarriage, stillbirth, and congenital rubella syndrome. The only member of the Togaviridae family’s Rubivirus genus, the Rubella virus (RV) is a positive-polarity, single-stranded RNA virus genome surrounded by a lipoprotein envelope with spike-like, hemagglutinin-containing surface projections.The objective: to determine the Rubella virus (1E genotype) in pregnant woman and its relation to spontaneous miscarriage.Materials and methods. A total of 174 women which visited Al-Elweya Teaching Hospital, Baghdad, Iraq, were screened according to the following criteria: women with a history of

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Publication Date
Thu Aug 31 2017
Journal Name
Journal Of Engineering
Reactive Adsorption Desulfurization by Nanocrystalline ZnO/Zeolite A Molecular Sieves
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      Nanocrystalline ZnO/Zeolite type A composite was prepared by simple method of operation by . the precipitation of zinc oxide and loading on zeolite 5A in one step. Characterization was made by X-ray diffraction (XRD), X-ray fluorescence(XRF), N2  adsorption- desorption for BET surface area, and Atomic force microscopy (AFM). Results showed that zinc oxide was loaded on zeolite as noticed by the characteristic peaks and was of nano scale having an average diameter of 88.57nm. The percentage loading of ZnO on zeolite A was 28.37% and the surface area was 222m2/g. The activity of the prepared catalyst was examined in the desulfurization of double hydrogenated diesel fuel. The process was investigated in a

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Publication Date
Thu Aug 08 2019
Journal Name
Iop Conference Series: Materials Science And Engineering
A Study of poly4-oxo-4-(4-sulfamoylphenylamino) but-2-enoic acid as a good anti – Corrosion of 316L stainless steel in 0.2M hydrochloric acid solution.
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Publication Date
Mon Mar 18 2019
Journal Name
Baghdad Science Journal
Enhancement of hydrothermally Co <sub>3</sub> O <sub>4</sub> thin films as H <sub>2</sub> S gas sensor by loading yttrium element
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The gas sensing properties of Co3O4and Co3O4:Y nano structures were investigated. The films were synthesized using the hydrothermal method on a seeded layer. The XRD, SEM analysis and gas sensing properties were investigated for Co3O4and Co3O4:Y thin films. XRD analysis shows that all films are polycrystalline in nature, having a cubic structure, and the crystallite size is (11.7)nm for cobalt oxide and (9.3)nm for the Co3O4:10%Y. The SEM analysis of thin films obviously indicates that Co3O4possesses a nanosphere-like structure and a flower-like structure for Co3O4:Y.The sensitivity, response time and recovery time to a H2S reducing gas were tested at different operating

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Publication Date
Tue Jan 06 2009
Journal Name
مجلة ديالى للعلوم الانسانية
Synthesis and Characterization of Novel Bidentate Ligand type NO and Its Complexes with (CoII , NiII ,CuII and ZnII)
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The [2-aminobenzothiazole]was reacted with [2,4,6 triyhydroxy-acetophenon monohydrate] to give a new ligand [2-N-2,4,6-trihydroxyacetophenonyliden benzothiazole] [H3L]. This ligand was reacted with metal ions ( CoII, NiII,CuII and ZnII) in methanol as solvent with ( 1:2 ) metal : ligand ratio to give a series of new complexes with general formula [ M(H2L)2],(where:M= CoII, NiII ,CuIIand, ZnII).All compounds were characterized by spectroscopic methods ( I.R , U.V – vis,HPLC) atomic absorption, along with chloride content and conductivity measurements. According to the data of these measurements we suggested a tetrahedral

Publication Date
Tue Apr 01 2014
Journal Name
Journal Of Economics And Administrative Sciences
Re-distribution of income in favor of the poor - theoretical entrance of stagnation treatment
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Research deals the crises of the global recession of the facets of different and calls for the need to think out of the ordinary theory and find the arguments of the theory to accommodate the evolution of life, globalization and technological change and the standard of living of individuals and the size of the disparity in income distribution is not on the national level, but also at the global level as well, without paying attention to the potential resistance for thought the usual classical, Where the greater the returns of factors of production, the consumption will increase, and that the marginal propensity to consume may rise and the rise at rates greater with slices of low-income (the mouths of the poor) wi

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Publication Date
Tue Mar 31 2020
Journal Name
Association Of Arab Universities Journal Of Engineering Sciences
Experimental and Theoretical Analysis of a Mono PV Cell with Five Parameters, Simulation Model Compatible with Iraqi Climate
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The present work included study of the effects of weather conditions such as solar radiation and  ambient temperature on solar panels (monocrystalline 30 Watts) via proposed mathematical model, MATLAB_Simulation was used by scripts file to create a special code to solve the mathematical model , The latter is single –diode model (Five parameter) ,Where the effect of ambient temperature and solar radiation on the output of the solar panel was studied, the Newton Raphson method was used to find the  output current of the solar panel and plot P-V ,I-V curves, the performance of the PV was determined at Standard Test Condition (STC) (1000W/m2)and a comparison between theoretical and experimental results were done .The best efficiency

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Publication Date
Sun Jun 05 2016
Journal Name
Baghdad Science Journal
Synthesis and characterization Studies of Metal Complexes with Schiff base derived from 4-[5-(2-hydoxy-phenyl)-[1,3,4-oxadiazol-2-ylimino methyl]-1,5-dimethyl-2-phenyl-1,2-dihydro-pyrazol-3-one
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New metal complexes of the ligand 4-[5-(2-hydoxy-phenyl)-[1,3,4- oxadiazol -2-ylimino methyl]-1,5-dimethyl-2-phenyl-1,2-dihydro-pyrazol-3-one (L) with the metal ions Co(II), Ni(II), Cu(II) and Zn(II) were prepared in alcoholic medium. The Schiff base was synthesized through condensate of [4-antipyrincarboxaldehyde] with[2-amino-5-(2-hydroxy-phenyl-1,3,4- oxadiazol] in alcoholic medium . Two tetradentate Schiff base ligand were used for complexation upon two metal ions of Co2+, Ni2+, Cu2+ and Zn2+ as dineucler formula M2L2.4H2O. The metal complexes were characterized by FTIR Spectroscopy, electronic Spectroscopy, elemental analysis, magnetic susceptidbility measurements, and also the ligand was characterized by 1H-NMR spectra, and m

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Publication Date
Tue Dec 27 2022
Journal Name
Chemical Papers
Synthesis, characterization, and application of external gelation of sodium alginate nanoparticles in molecular imprinting for separation and drug delivery of tenoxicam
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