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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 Mar 28 2017
Journal Name
Iraqi Journal Of Pharmaceutical Sciences ( P-issn 1683 - 3597 E-issn 2521 - 3512)
Synthesis and Preliminary Pharmacological Evaluation of Esters and Amides Derivatives of Naproxen as Potential Anti-Inflammatory Agents
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4-chloro and 4- nitro substituted phenol and aniline incorporated to a carboxylic group of naproxen a well-known non-steroidal anti-inflammatory drug (NSAID) to increase bulkiness were synthesized for evaluation as  a potential anti-inflammatory agents with expected COX-2 selectivity. In vivo acute anti-inflammatory activity of these compounds (I-IV) was evaluated in rats using egg-white induced edema model of inflammation in a dose equivalent to (2.5 mg/Kg) of naproxen. All tested compounds produced a significant reduction in paw edema with respect to the effect of propylene glycol 50% v/v (control group). Moreover, compounds I and IV might show higher effect comparable to that of naproxen and to that of compounds II & III whic

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Publication Date
Fri Aug 25 2017
Journal Name
Oriental Journal Of Chemistry
Relationship Between the structure of Newly Synthesized derivatives of 1,3,4-oxadiazole Containing 2-Methylphenol and their Antioxidant and Antibacterial Activities
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1, 3, 4-oxadiazole-5-thion ring (2) successfully formed at position six of 2-methylphenol and five of their thioalkyl (3a-e). Furthermore 6-(5-(Aryl)-1, 3, 4-oxadiazol-2-yl)-2-methylphenol (5a-i) were formed at position six by two method. The first method was from cyclization their correspondinghydrazones (4a-e) of 2-hydroxy-3-methylbenzohydrazide (1) using bromine in glacial acetic acid. The second method was from cyclization the hydrazide with aryl carboxylic acid in the presence of phosphorusoxy chloride. The newly synthesized compounds were characterized from their IR, NMR and mass spectra. The antioxidant properties of these compounds were screened by 2, 2-Diphenyl-1-picrylhydrazide (DPPH) and ferric reducing antioxidant power (FRAP) a

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Publication Date
Fri Aug 25 2017
Journal Name
Oriental Journal Of Chemistry
Relationship Between the structure of Newly Synthesized derivatives of 1,3,4-oxadiazole Containing 2-Methylphenol and their Antioxidant and Antibacterial Activities
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1,3,4-oxadiazole-5-thion ring (2) successfully formed at position six of 2-methylphenol and five of their thioalkyl (3a-e). Furthermore 6-(5-(Aryl)-1,3,4-oxadiazol-2-yl)-2-methylphenol (5a-i) were formed at position six by two method. The first method was from cyclization their corresponding hydrazones (4a-e) of 2-hydroxy-3-methylbenzohydrazide (1) using bromine in glacial acetic acid. The second method was from cyclization the hydrazide with aryl carboxylic acid in the presence of phosphorusoxy chloride. The newly synthesized compounds were characterized from their IR, NMR and mass spectra. The antioxidant properties of these compounds were screened by 2,2-Diphenyl-1-picrylhydrazide (DPPH) and ferric reducing antioxidant power (FRAP) assay

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Publication Date
Wed Nov 14 2018
Journal Name
Fiber And Integrated Optics
Design Investigation of 2 × 2 Mach–Zehnder Optical Switch Based on a Metal–Polymer–Silicon Hybrid Plasmonic Waveguide
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In this paper, a miniaturized 2 × 2 electro-optic plasmonic Mach– Zehnder switch (MZS) based on metal–polymer–silicon hybrid waveguide is presented. Adiabatic tapers are designed to couple the light between the plasmonic phase shifter, implemented in each of the MZS arms, and the 3-dB input/output directional couplers. For 6 µm-long hybrid plasmonic waveguide supported by JRD1 polymer (r33= 390 pm/V), a π-phase shift voltage of 2 V is obtained. The switch is designed for 1550 nm operation wavelength using COMSOL software and characterizes by 2.3 dB insertion loss, 9.9 fJ/bit power consumption, and 640 GHz operation bandwidth

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Publication Date
Thu Aug 28 2014
Journal Name
Iraqi National Journal Of Chemistry The Editorial Board
The New C-2,C-3 Substituted Heterocyclic Derivatives of L-Ascorbic acid: Synthesis, Characterization, and Bacterial Activity
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New Schiff bases derivatives [IV]a-e is prepared via condensation of Derythroascorbic acid with p-substituted aldehydes in dry benzene. To obtain these derivatives, the 5,6-O-isopropylidene-L-ascorbic acid[I] was chosen as starting material, compound prepared from the reaction of L-ascorbic acid as starting material. Compound[I] was prepared from the reaction of L-ascorbic acid with dry acetone in the presence of hydrogen chloride. The esterification of hydroxyl groups at C-2 and C-3 positions with excess ofethyl α –chloroacetate in the presence of sodium acetate produce acorresebonding ester [II] , which was condensed with hydrazine hydrate to give new hydrazide [III] . The new Schiff bases [IV]a-e were synthesized by reaction of acid h

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Publication Date
Mon Dec 30 2024
Journal Name
Scientific Reports
Exploring dihydropyrimidone derivatives as modulators of carbohydrate catabolic enzyme to mitigate diabetes
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Publication Date
Wed Aug 01 2018
Journal Name
Ecotoxicology And Environmental Safety
Biochemical and molecular alterations in freshwater mollusks as biomarkers for petroleum product, domestic heating oil
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Publication Date
Thu Aug 20 2020
Journal Name
Al-mustansiriyah Journal Of Science
The Importance of 2-AminoThiazole Schiff Bases as Antimicrobial and Anticancer Agents
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The pharmacophore 2-aminothiazole has an interesting role in pharmaceutical chemistry as this led to the synthesis of many types of compounds with diverse biological activity. Schiff base derivatives at the same time contribute to drug evolution importantly. In this review, the Schiff base derivatives of 2-aminothiazole formed and some of their metal complexes are being focused on, and the antimicrobial and anticancer activity of them is being illustrated.

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Publication Date
Thu Aug 20 2020
Journal Name
Al-mustansiriyah Journal Of Science
The Importance of 2-AminoThiazole Schiff Bases as Antimicrobial and Anticancer Agents
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The pharmacophore 2-aminothiazole has an interesting role in pharmaceutical chemistry as this led to the synthesis of many types of compounds with diverse biological activity. Schiff base derivatives at the same time contribute to drug evolution importantly. In this review, the Schiff base derivatives of 2-aminothiazole formed and some of their metal complexes are being focused on, and the antimicrobial and anticancer activity of them is being illustrated.

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Publication Date
Sun Aug 03 2025
Journal Name
Journal Of Molecular Structure
Synergistic design of carbazole-bearing (D–π)₂-D–π–A architectures for dye-sensitized solar cells: Experimental and theoretical evaluations
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