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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 Mar 01 2023
Journal Name
Journal Of Molecular Structure
Synthesis, structural investigations, XRD, DFT, anticancer and molecular docking study of a series of thiazole based Schiff base metal complexes
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A novel Schiff base (SB) ligand, abbreviated as HDMPM, resulted from the condensation of 2-amino-4-phenyl-5-methyl thiazole and 4-(diethylamino)salicyaldehyde, and its metal complexes with [Co(II), Cu(II), Ni(II), and Zn(II)] ions in high yield were formed. The physico-chemical techniques such as elemental analysis, molar conductance, IR, 1H and 13C NMR, mass spectroscopy, and electronic absorption studies were utilized to characterize the synthesized compounds. The studied compounds were examined for their possible anticancer activity against a number of human cancerous cell lines, including A549 lung carcinoma, HepG2 liver cancer, HCT116 colorectal cancer, and MCF-7 breast cancer cell lines, with doxorubicin serving as the standard. The s

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Publication Date
Thu Jan 01 2015
Journal Name
International Journal Of Optics And Applications
Modeling and Analysis of a Miniaturized Ring Modulator Using Silicon-Polymer-Metal Hybrid Plasmonic Phase Shifter. Part I: Theoretical Framework
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This paper presents comprehensive analysis and investigation for 1550nm and 1310nm ring optical modulators employing an electro-optic polymer infiltrated silicon-plasmonic hybrid phase shifter. The paper falls into two parts which introduce a theoretical modeling framework and performance assessment of these advanced modulators, respectively. In this part, analytical expressions are derived to characterize the coupling effect in the hybrid phase shifter, transmission function of the modulator, and modulator performance parameters. The results can be used as a guideline to design compact and wideband optical modulators using plasmonic technology

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Publication Date
Sat Oct 28 2023
Journal Name
Baghdad Science Journal
Synthesis, Characterization and Theoretical Investigation of Innovative Charge-transfer Complexes Derived from the N-phenyl 3, 4-selenadiazo Benzophenone Imine
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In the current study, a direct method was used to create a new series of charge-transfer complexes of chemicals. In a good yield, new charge-transfer complexes were produced when different quinones reacted with acetonitrile as solvent in a 1:1 mole ratio with N-phenyl-3,4-selenadiazo benzophenone imine. By using analysis techniques like UV, IR, and 1H, 13C-NMR, every substance was recognized. The analysis's results matched the chemical structures proposed for the synthesized substances. Functional theory of density (DFT)
has been used to analyze the molecular structure of the produced Charge-Transfer Complexes, and the energy gap, HOMO surfaces, and LUMO surfaces have all been created throughout the geometry optimization process ut

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Publication Date
Wed Dec 01 2021
Journal Name
Journal Of Molecular Liquids
Corrosion inhibition behavior of expired diclofenac Sodium drug for Al 6061 alloy in aqueous media: Electrochemical, morphological, and theoretical investigations
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The behavior corrosion inhibition of aluminum alloy (Al6061) in acidic (0.1 M HCl) and saline (3.5% NaCl) solutions was investigated in the absence and the presence of expired diclofenac sodium drug (DSD) as a corrosion inhibitor. The influence of temperature and was studied using electrochemical techniques. In addition, scanning electron microscopy (SEM) was used to study the surface morphology. The results showed that DSD acted as a powerful inhibitor in acidic solutions, while a moderate influence was observed with saline one. Maximum inhibition efficiency was 99.99 and 83.32% in acidic and saline solutions at 150 ppm of DSD, respectively. Corrosion current density that obtained using electrochemical technique was increased with temperat

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Publication Date
Thu Mar 01 2012
Journal Name
Journal Of Accounting And Financial Studies ( Jafs )
The Impact of Islamic Financial Inspection Thought on the Development of Inspection and comparing it with Positive Thought: Theoretical Comparative Study
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You Mohammed, you're prophet of God and I'm Gabriel)). With this heavenly call which Mohammed, the messenger of God (may God's mercies be on him), got and when he left Hiraa cave and after getting the aye ((read with your God's name)), a new period of mankind's history started. From that time, the greatest state was established. There was no public treasury and no public financial resources at that time. Abu Baker (God bless him) spent a lot of money to support the costs of the new mission. After Al-Hijra, the bases of establishing the Islamic state were available but it lacked administrative and financial organizing. Therefore the prophet was very keen to find Islamic system which ensures justice and availability of

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Publication Date
Wed Jun 30 2021
Journal Name
Iraqi Journal Of Market Research And Consumer Protection
ELECTROCHEMICAL PREPARATION OF A MOLECULAR IMPRINTED POLYMER ELECTRODE FOR ESTEMATION OF ASPIRIN USING TWO DIFFERENT FUNCTIONAL MONOMERS.: ELECTROCHEMICAL PREPARATION OF A MOLECULAR IMPRINTED POLYMER ELECTRODE FOR ESTEMATION OF ASPIRIN USING TWO DIFFERENT FUNCTIONAL MONOMERS.
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For aspirin estimated, a molecularly imprinted polymer MIP-ASP electrodes were generated by electro-polymerization process, the electrodes were prepared by combining the template (aspirin) with (vinyl acetate (VA), 1-vinylimidizole (VIZ) as a functional monomer and N, N-methylene bisacrylamide (MBAA) as crosslinkers using benzoyl peroxide (BPO) as an initiator. The efficiency of the membrane electrodes was analyzed by differential pulse voltammetry (DPV). Four electrodes were synthesized using two different plasticizers, di-butyl sebacate (DBS), di-octyl phthalate (DOP) in PVC matrix. Scanning electron microscopy (SEM) was used to describe the generated MIP, studying the electrodes properties, the slope, detection limit, and life

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Publication Date
Sun Jul 22 2018
Journal Name
New Journal Of Chemistry
Jahn–teller distortion in 2-pyridyl-(1, 2, 3)-triazole-containing copper (II) compounds
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The syntheses, characterization and experimental solid state X-ray structures of five low-spin paramagnetic 2-pyridyl-(1,2,3)-triazole-copper compounds, [Cu(Ln)2Cl2], are presented in this study, for the following five Ln ligands: L1 = 2-(1-(p-tolyl)-1H-(1,2,3-triazol-4-yl)pyridine), L2 = 2-(1-(4- chlorophenyl)-1H-(1,2,3-triazol-4-yl)pyridine), L3 = 4-(4-(pyridin-2-yl)-1H-(1,2,3-triazol-4-yl)benzonitril), L4 = 2-(1-phenyl-1H-(1,2,3-triazol-4-yl)pyridine) and L5 = 2-(1-(4-(trifluoromethyl)phenyl)-1H-(1,2,3- triazol-4-yl)pyridine). These five [Cu(Ln)2Cl2] complexes each contain two bidentate 2-pyridyl-(1,2,3)- triazole (Ln) and two chloride ions as ligands, with the Cu–N(pyridine) bonds, Cu–N(triazole) and Cu–Cl bonds trans to each othe

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Publication Date
Tue Jun 18 2019
Journal Name
Journal Of College Of Education For Women
Antonia's Mannish Behavioral Transition in Willa Cather's Novel My
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Publication Date
Wed Jan 09 2019
Journal Name
Journal Of The College Of Education For Women
Time paradox in the Iraqi feminist novel (2003 – 2013)
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This paper deals with novels for group of Iraqi Women novelists published in the time period 2003 – 2013, and the functioning of temporal anomalies in the Iraqi Women's narrative.
In general, the novel contains structural elements such as: the characters, events and the places, these elements must be collected by an artist creating a complete work of fiction. However the time dominates the other elements through progression and regaining called Time paradox, it has a modern critical importance because of its impact in highlighting of political, social and cultural events that make up the fictional environment which cast a shadow over other techniques. And that it is clear in the course of the narrative.

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Publication Date
Tue Mar 28 2017
Journal Name
Iraqi Journal Of Pharmaceutical Sciences ( P-issn 1683 - 3597 E-issn 2521 - 3512)
Guggulusome - A Novel Vesicular Carriers for Enhanced Transdermal Delivery
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The present work describes guggul as a novel carrier for some anti-inflammatory drugs. Guggulusomes containing different concentration of guggul with aceclofenac were prepared by sonication method and characterized for vesicle shape, size, size-distribution, pH, viscosity, spread ability, homogeneity, and accelerated stability in-vitro drug permeation through mouse skin. The vesicles exhibited an entrapment efficiency of 93.2 ± 12%, vesicle size of 0.769 ± 3μm and a zeta potential of - 6.21mV. In vitro drug release was analyzed using Franz’s diffusion cells. The cumulative release of the guggulusomes gel (G2) was 75.8% in 18 hrs, which is greater than that all the gel formulation. The stability profile of prepare

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