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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 Aug 06 2019
Journal Name
Journal Of Physical Organic Chemistry
Synthesis and bioactivity studies of novel Schiff bases and their complexes
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Abstract<p>The new Schiff base (L) “4‐[(2,4‐dimethoxy‐benzylidene)‐amino]‐1,5‐dimethyl‐2‐phenyl‐1,2‐dihydro‐pyrazol‐3‐one” was synthesized from 2,4‐dimethoxy‐benzaldehyde and 4‐amino‐1,5‐dimethyl‐2‐phenyl‐1,2‐dihydropyrazol‐3‐one, and the geometry of Schiff base was characterized and determined by proton nuclear magnetic resonance (<sup>1</sup>H‐NMR), mass, Fourier transform infrared (FT‐IR), and ultraviolet‐visible (UV‐vis) spectroscopy. Schiff complexes of Ni(II), Pd(II), Pt(IV), Zn(II), Cd(II), and Mg(II) have been prepared by reaction of ion metals with as‐prepared Schiff base. The results showed that synthesized complexes offered 1:2 m</p> ... Show More
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Publication Date
Sat Feb 01 2020
Journal Name
Journal Of Water Process Engineering
Biochemical performance modelling of non-vegetated and vegetated vertical subsurface-flow constructed wetlands treating municipal wastewater in hot and dry climate
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Publication Date
Sat Oct 01 2022
Journal Name
Journal Of Ovonic Research
Study structure and optical properties of Ag2Se, Ag2Se0. 8Te0. 2 and Ag2Se0. 8S0. 2 thin films
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Silver sulfide and the thin films Ag2Se0.8Te0.2 and Ag2Se0.8S0.2 created by the thermal evaporation process on glass with a thickness of 350 nm were examined for their structural and optical properties. These films were made at a temperature of 300 K. According to the X-ray diffraction investigation, the films are polycrystalline and have an initial orthorhombic phase. Using X-ray diffraction research, the crystallization orientations of Ag2Se and Ag2Se0.8Te0.2 & Ag2Se0.8S0.2 (23.304, 49.91) were discovered (XRD). As (Ag2Se and Ag2Se0.8Te0.2 & Ag2Se0.8S0.2) absorption coefficient fell from (470-774) nm, the optical band gap increased (2.15 & 2 & 2.25eV). For instance, the characteristics of thin films made of Ag2Se0.8Te0.2 and Ag2Se0.8S0.2

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Publication Date
Thu Apr 25 2019
Journal Name
Iraqi Journal Of Market Research And Consumer Protection
SYNTHESIS, CHARACTERIZATION AND STUDY THE ANTIBACTERIAL ACTIVITY OF SOME DISUBSTUTITED-1,3,4-OXADIAZOLE DERIVATIVES: SYNTHESIS, CHARACTERIZATION AND STUDY THE ANTIBACTERIAL ACTIVITY OF SOME DISUBSTUTITED-1,3,4-OXADIAZOLE DERIVATIVES
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The purpose of this study is to determine the useful of Schiff bases derivatives containing (oxazepine, tetrazole) rings with biological activity which can be used as drug and antimicrobial, the present work is started from [Binary (2,5(4,'4-diaminophenyl) – 1,3,4 – oxadiazole]. A variety of Schiff bases and heterocyclic (oxazepine, tetrazole) have been synthesis, and confirm that structures by physical properties , FTIR , 1H-NMR, 13C-NMR, elemental analysis, [Microbial study against three type of bacteria (staphylococcus aurea and klebsiella pneumonia) and (Canadida albncans) fungi].All analyzation performed in center of consulatation University of Jordan.

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Publication Date
Fri Apr 27 2012
Journal Name
Al-qadisiyah Journal For Science
Synthesis and Characterization of azo Compound 5-(2-Benzoic acid azo)-8-hydroxy quinoline as Bidentate Ligand and It’s Complexeswith Co (II), Ni (II) and Cu (II) .
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Coupling reaction of 2-amino benzoic acid with the 8-hydroxy quinoline gave the azo ligand (H2L): 5-(2-benzoic acid azo )-8-hydroxy quinoline.Treatment of this ligand with some metal ions (CoII, NiII and CuII ) in ethanolic medium with a (1:2) (M:L) ratio yielded a series of neutral complexes with general Formula[M(HL)2],where: M=Co(II), Ni(II) and Cu(II), HL=anion azo ligand (-1).The prepared complexes were characterized using flame atomic absorption,FT-IR and UV-Vis spectroscopic methods as well as magnetic susceptibility and conductivity measurements.

Publication Date
Mon Jan 01 2024
Journal Name
Journal Of Clinical And Experimental Dentistry
Eradication of mature biofilm from the isthmus region using Er, Cr: YSGG Laser as an activator of 2% chlorhexidine gluconate
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Publication Date
Fri Jul 21 2023
Journal Name
Journal Of Engineering
Design and Implementation of a Vlsm Simulator
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Variable-Length Subnet Masks (VLSM), often referred to as "subnetting a subnet", is used to maximize addressing efficiency. The network administrator is able to use a long mask on networks with few hosts, and a short mask on subnets with many hosts. This addressing scheme allows growth and does not involve wasting addresses. VLSM gives a way of subnetting a network with
minimal loses of IP addresses for a specific range. Unfortunately, the network administrator has to perform several mathematical steps (or use charts) to get the required results from VLSM. In this paper, a simple graph simulator is proposed (using Visual Basic 6.0 Language) to perform all the required mathematical steps and to display the obtained required informatio

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Publication Date
Wed Dec 01 2010
Journal Name
Al-khwarizmi Engineering Journal
Design and Implementation of Iraqi Virtual Library
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      In developing countries, individual students and researchers are not able to afford the high price of the subscription to the international publishers, like JSTOR, ELSEVIER,…; therefore the governments and/or universities of those countries aim to purchase one global subscription to the international publishers to provide their educational resources at a cheaper price, or even freely, to all students and researchers of those institutions. For realizing this concept, we must build a system that sits between the publishers and the users (students or researchers) and act as a gatekeeper and a director of information: this system must register its users and must have an adequate security to e

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Publication Date
Thu Mar 01 2007
Journal Name
Al-khwarizmi Engineering Journal
Design and Analysis of New Prosthetic Foot.
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There is a variety of artificial foot designs variable for use with prosthetic legs . Most of the design can be divided into two classes, articulated and non-articulated feet. one common non-articulated foot is the SACH . The solid ankle cushion heel foot referred to as the SACH foot has a rigid keel .

One key or the key factor in designing a new prosthesis is in the analysis of a patients response .

 This view is the most important because if the foot does not provide functional , practical or cosmetically acceptable characteristics the patient will not feel comfortable with the prosthesis , therefore design and manufacturing a new foot is essential, this foot made from polyethylene, its different shape and characte

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Publication Date
Thu Sep 13 2018
Journal Name
Baghdad Science Journal
Design and Evaluation of a Polarizer Filter
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This research includes theoretical and evaluation design of a polarizer filter of high transmission in the near IR region of (900-1200nm) for different incidence angles to obtain a long wave and short wave pass filter using analytical calculations. Results refer to a new configuration design in fewer layers than used in previous studies in the long wave pass at incidence angles (45o,50o,55o). Adopted Hafnium dioxide (HfO2) and Magnesium fluoride (MgF2) as coating material at design wavelength (933nm), the study also included design short wave pass polarizer by using the same coating material.

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