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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
Mon Jul 10 2023
Journal Name
Russian Journal Of Bioorganic Chemistry
Synthesis and Characterization of New 1,3,4-Oxadiazole Ring on Creatinine Derivatives Using Iodine and Study Their Anticancer Effect
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Publication Date
Sun Jan 01 2012
Journal Name
Kerbala Journal Of Pharmaceutical Sciences
Synthesis of new Schiff bases and nucleoside analogues derivatives derived from D-Glucose and their biological activity study
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Inthis study new derivatives of Schiff bases and nucleoside analogues have been synthesized from the starting material D-glucose after a series of reactions. Derivative 1 was prepared from D-glucose then react with P-bromoacetophenone gave derivative 2 was reacted with dimethyl sulfoxide and acetic anhydride for dehydration a molecule of water gave 3. The spiro ring was prepared at 3-position from the reaction of 3 derivative with 1-phenyl-2–thioureagave 4. The protection group at 1 position was removed by using acetic acid fllowed by periodate oxidation to obtain 6. Reaction of 6 with hydrazide derivative at once and dtriazole derivative at another gave 8 and 9 respectively. Compound 6 was reduced to gave derivative 7. The 1-hydroxylgrou

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Publication Date
Sun Mar 07 2010
Journal Name
Baghdad Science Journal
Synthesis, characterization and antimicrobial Studies of complexes of some metal ions with 5(2-hydroxy benzylidine) -2-thio ether -1, 3, 4-thiadiazole
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A new series of Fe (III) , Co (II) , Ni (II) and Cu (II) complexes of the Schiff base, 5 (2-hydroxy benzylidine) -2-thio ether -1, 3, 4-thiadiazole were prepared and characterized .The imine behaves as a bidentate. The nature of bonding and the stereochemistry of the complexes were deduced from metal analyses, infrared, electronic spectra,magnetic susceptibility and conductivity measurements, an octahedral geometry was suggested for all complexes except the copper complex has a square planar geometry .preliminary in vitro tests for antimicrobial activity show that all the prepared compounds except iron complex display good activity to gram positive Staphelococcus aures and gram negative Escherchia coli.

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Publication Date
Thu Mar 30 2017
Journal Name
Iraqi Journal Of Pharmaceutical Sciences ( P-issn 1683 - 3597 E-issn 2521 - 3512)
AComparative Qualitative and Quantitative Study of Anthraquinone Derivatives in the Roots of Rheum ribes and Rheum emodi by HPLC
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High performance liquid chromatography was applied for the separation and identification of four antharquinone derivatives, aloe emodin, emodin, chrysophanol and physcion. The separation was carried out using Eurospher 100, C18 column (4.6 mm i.d. x 250 mm, 5 µm) under the following conditions: acetonitile (solvent A) and water: acetic acid (99.9: 0.1 v/v, pH 3.5)( solvent B) as a mobile phase with isocratic elution with 30% solvent B at flow rate 0.8 ml/min. The detection wavelength was set at 254 nm. The four antharquinone derivatives were isolated from the Iraqi rhubarb, Rheum ribes root by preparative TLC, their structures were identified by 1H NMR and used as standards for HPLC analysis. The percentages of alo

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Publication Date
Mon Dec 16 2024
Journal Name
Polimery
Synthesis and photochemical stability of polymeric derivatives formed by the reaction of acrylamide and succinic anhydride copolymer with dyes
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A new derivative of PAM, acrylamide was copolymerized with succinic anhydride, and the reaction product reacted with three dyes, anthocyanin, bromophenol, and thymol. The prepared polymers were characterized by X-ray diffraction, FT-IR and UV-visible spectroscopy, proton nuclear magnetic resonance spectrometry, and thermal analysis. FT-IR spectroscopy showed the disappearance of two bands near 3450 and 3380 cm-1 for the stretching vibrations of the primary amine which indicates for the formation of amides. The UV-photolysis of aqueous solutions of different concentrations of the polymers was studied. Polyacrylamide-g-succinic anhydride showed an increase in polymerization under light. An increase of ~ 50% was observed for a 200 mg/L

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Publication Date
Sun Mar 07 2010
Journal Name
Baghdad Science Journal
Synthesis and Polymerization of Poly Acryl Imide and One of Their Derivatives Then Curing the Product with Alkyl Halide
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The present work involved four steps: First step include reaction of acrylamide ,N-?-Methylen-bis(acryl amide) and N-tert Butyl acryl amide with poly acryloyl chloride in the presence of triethyl amine (Et3N) as catalyst, the second step include homopolymerization of all products of the first step by using benzoyl peroxide(BPO) as initiator in (80-90)Co in the presence of Nitrogen gas(N2). In the third step the poly acrylimide which prepare in second step was convert into potassium salt by using alcoholic potassium hydroxide solution. Fourth step include Alkylation of the prepared polymeric salts in third step by react it with different alkyl halides(benzyl chloride, allylbromide , methyl iodide) by using DMF as solvent for(10-12) hours.

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Publication Date
Tue Mar 31 2026
Journal Name
Magna Scientia Advanced Research And Reviews
Bombay and para-Bombay blood group phenotypes: Molecular basis, epidemiology, diagnosis, and transfusion management: An extended review
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Bombay (Oh) and Para-Bombay are rare variants of the ABO blood group system that carry significant clinical importance. They are characterized by the absence or a marked reduction in the expression of the H antigen on red blood cells (RBCs). This deficiency leads to a failure in the synthesis of A and B antigens, predisposing patients—particularly those with the Bombay phenotype—to developing potent anti-H antibodies, which can cause severe hemolytic transfusion reactions. Objective: The primary goal is to provide clinicians and laboratory specialists with a practical and comprehensive framework to prevent avoidable blood mismatch and improve clinical outcomes for patients suffering from H-deficient phenotypes. Methods: This rev

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Publication Date
Wed Jan 01 2020
Journal Name
Veterinary World
Babesia canis spp. in dogs in Baghdad Province, Iraq: First molecular identification and clinical and epidemiological study
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Aim: The aim of this study was to investigate babesiosis in dogs of different breeds and ages and of both sexes in Baghdad Province by molecular detection of Babesia canis using conventional polymerase chain reaction (PCR) and sequencing followed by phylogenetic analyses. Materials and Methods: Blood samples were collected from 310 dogs of different ages and breeds, and of both sexes in different areas of Baghdad Province from December 2018 to September 2019; during clinical examinations, body temperature, pulse, respiratory rate, and signs of diseases were recorded. PCR was used to amplify a specific 450-bp fragment of the 18S rRNA gene of B. canis. PCR products were sequenced, and MEGA 6.0 software was used for analysis. Chi-squar

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Publication Date
Sun Nov 24 2024
Journal Name
Polymer-plastics Technology And Materials
Li <sub>2</sub> CO <sub>3</sub> as a Modifier for PVA/PVP/PEG Blend Polymer Electrolytes: Effects on Structural Integrity, Electrical Performance, Thermal Behavior and Optical Properties
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Publication Date
Fri Jun 16 2023
Journal Name
Iraqi Journal Of Pharmaceutical Sciences ( P-issn 1683 - 3597 E-issn 2521 - 3512)
The Isolation and Identification of Salmosamonella typhi from clinical samples with molecular detection of O-antigen encoded genes
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Abstract

Antibiotic treatment of  S.typhi is difficult as compared to treatment of acute infection. Antibiotic resistance carried against S.typhi  by using 6 kinds of antibiotics from  different classes, their results  showed that all isolates were  high resistance to Ampicillin (99%), Gentamicin (98%), Amikacin (79%) and   less  resistances  Trimethoprim (55%) ,  Imipenem (60%)  and Ceftriaxone(66%)  .

The present study focused on the molecular detection of Wzx flippase, Wzy polymerase genes in some Salmonella typhi isolates, Samples were collected from typhoid patients by classical lab work. Antibiotics susceptibilit

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