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MOLECULAR MODELLING AND THEORETICAL DESIGN OF NOVEL NIRMATRELVIR DERIVATIVES AS SARS-COV-2 ENTRY INHIBITORS

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
Mon Dec 25 2000
Journal Name
Journal Of Advanced Research In Fluid Mechanics And Thermal Sciences
Publication Date
Mon Feb 01 2021
Journal Name
Iop Conference Series: Materials Science And Engineering
Free-form geometries in contemporary architecture – dimensional rules of Folded, Blob and Formlessness architecture
Abstract<p>The style of Free-form Geometry (FFG) has emerged in contemporary architecture within the last three decades around the world through the progress of digital design tools and the development of constructive materials. FFG is considered as the hard efforts of several contemporary architects to release their products from familiar restrictions to discover new and unfamiliar styles under the perspective of innovation. Many contemporary architects seek to recognize their forms and facilitate dealing with according to specific dimensional rules. The main research problem is the lack of knowledge, in the field of architecture, in previous literature about the formation processes in achievin</p> ... Show More
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Publication Date
Sat Apr 16 2022
Journal Name
Pakistan Journal Of Medical And Health Science
Publication Date
Mon Jan 01 2018
Journal Name
Biochemical And Cellular Archives
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Publication Date
Sun Nov 01 2020
Journal Name
Journal Of Physics: Conference Series
Synthesis, characterization and biological evaluation of thiazolyl azo ligand complexes with some metal ions.

(E)-2-(benzo[d]thiazol-2-yliazenyl)-4-methoxyaniline was synthesized by reaction the diazonium salt of 2-aminobenzothiazole with 4-methoxyaniline. Identified of the ligand by spectral techniques (UV-Vis, FTIR,1HNMR and LC-Mass) and microelemental analysis (C.H.N.S.O) are used to produce of the azo ligand. Complexes of (Co2+, Ni2+, Cu2+ and Zn2+) were synthesized and identified using atomic absorption of flame, elemental analysis, infrared and UV-Vis spectral process as well conductivity and magnetic quantifications. Nature of compounds produced have been studied followed the mole ratio and continuous contrast methods, Beer's law followed during a concentration scope (1×10-4-3×10-4 mole/L). height molar absorptivity of compound solutions h

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Publication Date
Tue Nov 20 2018
Journal Name
Research Journal Of Pharmaceutical, Biological And Chemical Sciences
Synthesis, Characterization And Microbial Efficiency Of Azo Dye Ligand Complexes With Some Metal Ions

4-[(2-hydroxy-4,6-dimethylphenyl)diazenyl]-1,5-dimethyl-2-phenyl-1H-pyrazol-3(2H)-one has been readied by combination the diazonium salt of 4-aminoantipyrine with 3,5-dimethylphenol. Spectral studies ( FTIR, UV-Vis, 1H and 13CNMR) and microelemental analysis (C.H.N) are use to identified of the ligand. Complexes of some transition metals were performed as well depicted. The formation of complexes were characterized by using atomic absorption of flame, elemental analysis, infrared and UV-Vis spectral process as well conductivity and magnetic quantifications. Nature of compounds produced have been studied followed the mole ratio and continuous contrast methods, Beer's law followed during a concentration scope (1×10-4 - 3×10-4 M/L). height m

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Publication Date
Mon Oct 01 2018
Journal Name
Plant Archives
Effect of salinity stress and selenium spraying on broad bean plant Vicia faba L.

The experiment was conducted in the old botanical garden belong to Biology Department/ College of Education for Pure Science - Ibn Al-Haitham/Baghdad University for growing season 2015-2016 to study the effect of irrigation with four concentrations of sodium chloride (0, 50, 100, 150) mM.L-1 and spraying with selenium in three concentrations (0, 10, 20) mgL-1 on growth of broad bean plant using clay pots. The experiment was design according to completely randomized design (CRD) with three replications. Results indicated that broad bean plant irrigated with saline water and increasing concentrations of sodium chloride in growth medium caused a significant decreased in the plant growth parameters (plant height, no. of compound leaves. Plant-1

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Publication Date
Fri Feb 15 2019
Journal Name
Journal Of Theoretical And Applied Information Technology
A system for rapid localization and intensity evaluation of saponins accumulation in plant tissues

A fluorescence microscopy considered as a powerful imaging tool in biology and medicine. In addition to useful signal obtained from fluorescence microscopy, there are some defects in its images such as random variation in brightness, noise that caused by photon detection and some background pixels in the acquired fluorescence microscopic images appear wrongly auto-fluorescence property. All these practical limitations have a negative impact on the correct vision and analysis of the fluorescent microscope users. Our research enters the field of automation of image processing and image analysis using image processing techniques and applying this processing and analysis on one of the very important experiments in biology science. This research

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Publication Date
Mon Sep 01 2003
Journal Name
Iraqi Journal Of Tropical Disease Researches
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Publication Date
Tue Feb 12 2013
Journal Name
International Journal Of Engineering Sciences And Research Technology
Synthesis, Characterization of New Azo Compounds and Studies Effect on the Ach Enzyme(Invitro)

Three azo compounds were synthesized in two different methods, and characterized by FT-IR, HNMR andVis) spectra, melting points were determined. The inhibitory effects of prepared compounds on the activity of human serum cholinesterase have been studied in vitro. Different concentrations of study the type of inhibition. The results form line weaver-Burk plot indicated that the inhibitor type was noncompetitive with a range (33.12-78.99%).