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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
Wed Jun 01 2022
Journal Name
Journal Of Engineering
The Design and Simulation of a Novel Optical Adder Depending on Optical Tri-state Gates
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Essential approaches involving photons are among the most common uses of parallel optical computation due to their recent invention, ease of production, and low cost. As a result, most researchers have concentrated their efforts on it. The Basic Arithmetic Unit BAU is built using a three-step approach that uses optical gates with three states to configure the circuitry for addition, subtraction, and multiplication. This is a new optical computing method based on the usage of a radix of (2): a binary number with a signed-digit (BSD) system that includes the numbers -1, 0, and 1. Light with horizontal polarization (LHP) (↔), light with no intensity (LNI) (⥀), and light with vertical polarization (LVP) (↨) is represen

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Publication Date
Tue May 01 2018
Journal Name
Journal Of Physics: Conference Series
Theoretical Discussion of Electron Transport Rate Constant at TCNQ / Ge and TiO<sub>2</sub> System
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Publication Date
Fri May 01 2015
Journal Name
Ieee Transactions On Microwave Theory And Techniques
On the Design of Gyroelectric Resonators and Circulators Using a Magnetically Biased 2-D Electron Gas (2-DEG)
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Publication Date
Fri Sep 22 2017
Journal Name
Ibn Al-haitham Journal For Pure And Applied Sciences
Synthesis A.nd Study The Biological Activity of Some Schiff-Bases Derived F,rom 2- Aminothiazole or 2-Aminobenzothiazole and Vanillin Derivatives
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Two  series    of   1,n-alkylene    glycol   di [4{N(T-thiazolylazo­

nrethinyl)}2-metho y]     phenyl     ether     and     I ,n-alkylene      glycol di[4{N(r-benzo-thiazolylazomethinyl)}2-methoxy]phenyl ether were synthesize-d via rea tions  2-aminothiazole and  2-aminobenzothiazole with  dialdehyde • (which  are synthesized  from  .reaction  vanil.lin with

l ,n-dibromo   or   ehloro.   alkane   in  the   basic   me'dia   )   .  &nb

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Publication Date
Wed Oct 04 2023
Journal Name
History Of Medicine
Theoretical Biological Activities and Docking studies of new amino-acids Derivatives of Oseltamivir for The Treatment of Coronavirus Disease 2019
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Antiviral medications may be the best choices for COVID-19 treatment until particular therapeutic treatments become available. Tamiflu (oseltamivir) is a neuraminidase inhibitor licensed for the management and defense against influenza types A and B. Oseltamivir-based medication combinations are currently being used to treat COVID-19 patients who also have the new coronavirus 1 SARS-CoV-2. 1 Oseltamivir administration was related with a less time spent in the hospital, quicker recovery 1 and discharge, and a decreased mortality rate. Docking is a modern computational method for identifying a hit molecule by assessing the binding ability of molecular medicines within the binding target pocket. In this work, we chose 21 ligand compounds that

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Publication Date
Mon Apr 14 2014
Journal Name
Ibn Al-haitham Jour. For Pure & Appl. Sci
Synthesis and Characterization of Some O-[2-{''2-Substituted Aryl (''1,''3,''4 thiadiazolyl) ['3,'4-b]-'1,'2,'4- Triazolyl]-Ethyl]-p- chlorobenzald oxime Derivatives
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In this study new derivatives of O-[2-{''2-Substituted Aryl (''1,''3,''4 thiadiazolyl) ['3,'4-b]-'1,'2,'4- Triazolyl]-Ethyl]-p- chlorobenzald oxime (6-11)have been synthesized from the starting material p-chloro – E- benzaldoxime 1.Compound 2 was synthesized by the reaction of p-chloro – E- benzaldoxime with ethyl acrylate in basic medium. Refluxing compound 2 with hydrazine hydrate in ethanol absolute afforded 3. Derivative 4 was prepared by the reaction of 3 with carbon disulphide, treated of compound 4 with hydrazine hydrate gave 5. The derivatives (6-11) were prepared by the reaction of 5 with different substitutesof aromatic acids. The structures of these compounds were characterized from their melting points, infrared spectroscopy

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Publication Date
Mon Nov 01 2010
Journal Name
Iraqi Journal Of Physics
Determination of Skip Entry Trajectories for Space Vehicles at Circular and Super Circular Speeds
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The study of entry and reentry dynamics for space vehicles is very important, particularly for manned vehicles and vehicles which is carry important devices and which can be used again. There are three types for entry dynamic, ballistics entry, glide entry and skip entry. The skip entry is used in this work for describing entry dynamics and determining trajectory. The inertia coordinate system is used to derive equations of motion and determines initial condition for skip entry. The velocity and drag force for entry vehicle, where generate it during entry into earth’s atmosphere are calculated in this work. Also the deceleration during descending and determining entry angles, velocities ratio and altitude ratio have been studied. The c

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Publication Date
Sat Sep 28 2019
Journal Name
Asian Journal Of Chemistry
Preparation, Spectroscopic Characterization and Theoretical Studies of Transition Metal Complexes with 1-[(2-(1H-indol-3-yl)ethylimino)methyl]naphthalene-2-ol Ligand
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A new Schiff base [1-((2-(1H-indol-3-yl)ethylimino)methyl)naphthalene-2-ol] (HL) has been synthesized by condensing (2-hydroxy-1-naphthaldehyde) with (2-(1H-indol-3-yl)ethylamine). In turn, its transition metal complexes were prepared having the general formula; [Pt(IV)Cl2(L)2], [Re(V)Cl2(L)2]Cl and [Pd(L)2], 2K[M(II)Cl2(L)2] where M(II) = Co, Ni, Cu] are reported. Ligand as well as metal complexes are characterized by spectroscopic techniques such as FT-IR, UV-visible, 13C & 1H NMR, mass, elemental analysis. The results suggested that the ligand behaves like a bidentate ligand for all the synthesized complexes. On the other hand, theoretical studies of the ligand as well its metal complexes were conducted at gas phase using Hyp

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Publication Date
Fri Jan 01 2016
Journal Name
Der Pharmacia Lettre
Synthesis, characterization and anticonvulsant evaluation of new derivatives derived from 5-methoxy-2-mercapto benzimidazole
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A new series of 5-methoxy-2-mercapto benzimidazole derivatives were synthesized by the reaction of 5-methoxy- 2-mercaptobenzimidazole with chloroacetic acid and affords 2-((5-methoxy-1H-benzo[d]imidazol-2-yl)thio) acetic acid (1),which on cyclization with acetic anhydride and pyridine gives 7- methoxybenzo[4,5]imidazo[2,1-b]thiazol- 3(2H)-one(2), which on condensation with different aryl aldehydes in the presence of anhydrous sodium acetate in glacial acetic acid, furnishes a arylidene thiazolidinone. The purity of the synthesized compounds was confirmed by melting point and TLC.The structures were established by different spectral analysis such as FTIR,1HNMR, and CHN analysis. The newly synthesized compounds (3a-d) were in vivo evaluated f

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Publication Date
Wed Mar 10 2021
Journal Name
Baghdad Science Journal
SYNTHESIS AND ANTIMICROBIAL ACTIVITY OF SOME (2-AMINO-5-THIOL-1, 3, 4-THIADIAZOLE DERIVATIVES
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Five derivatives of thiadiazole were prepared with aldehydes and alkyl halides, compoundA: 2-amino-5-thiol-1,3,4- thiadiazole, compound B :2-(o-hydroxybenzylidine)amino-5-thiol-1,3,4-thiadiazole, compoundC: 2(2-butan-lidine)amino-5-thiol-1,3,4-thiadiazole, compound E: 2- amino-5-(2-Propanylthio)-1,3,4-thiadiazol) and compound F:2(o-chlorobenzylamino)-5-(2-propanyl thio)-1,3,4 thiadiazol. All prepared compounds were diagnosed by (IR) and (UV) Spectroscopy. All of those compounds were screened for their anti-microbial activity in vitro. The results show that most of the compounds A, B, C exhibited moderate to good activity against Gram-positive bacteria and the same compound exhibit low to moderate activity on most gram-negative bacte

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