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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
Sun Sep 01 2013
Journal Name
Baghdad Science Journal
Synthesis and Characterization of Novel Methyl 2-(1,7,7-Tri methylbicyclo[2.2.1]hept-2-yieldene)hydrazinecarbodithioate Schiff Bases Derived From Methylhydrazine carbodithioate And Their Bi(III) And Ag(II) Complexes
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Novel bidentate Schiff bases having nitrogen-sulphur donor sequence was synthesized from condensation of racemate camphor, (R)-camphor and (S)-camphor with Methyl hydrazinecarbodithioate (SMDTC). Its metal complexes were also prepared through the reaction of these ligands with silver and bismuth salts. All complexes were characterized by elemental analyses and various physico-chemical techniques. These Schiff bases behaved as uninegatively charged bidentate ligands and coordinated to the metal ions via ?-nitrogen and thiolate sulphur atoms. The NS Schiff bases formed complexes of general formula, [M(NS)2] or [M(NS)2.H2O] where M is BiIII or AgI, the expected geometry is octahedral for Bi(III) complexes while Ag(I) is expected to oxidized t

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Publication Date
Fri May 01 2009
Journal Name
Diyala Journal For Pure Science
Synthesis of Schiff bases of 2-thio-5-aryl-1,3,4- oxadiazole derivatives of possible biological activity
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In this study, new derivatives of Schiff bases of 2-thio-5-aryl1,3,4-oxadiazole have been synthesized. The structures of these derivatives were characterized from their melting points, infrared spectroscopy and elemental analysis. The Schiff bases derivatives were tested for inhibition of E-coli and were all found to be active.

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Publication Date
Mon Jan 01 2018
Journal Name
Biochemical Cellular Archive
Immunological and molecular detection of herpes simplex virus type 1 and 2 in patients clinically diagnosed with parkinson’s disease and multiple sclerosis
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To determine the relationship between herpes simplex virus 1, 2 and neurological disorders, sixty samples from patients with neurological diseases were collected (40 patients with Multiple sclerosis and 20 patients with Parkinson’s disease) all of whom attended both the Neurological science Hospital as well as the Neuropathology consultation Department in Baghdad Hospital In Iraq. The samples were collected in the time frame between November 2017 and April 2018. The ages of the patients that were investigated were between (17-76) years and compared to a control group consisting of 25 samples collected from apparently healthy individuals. All the studied groups were subjected to the measurement of anti-HSV 1, 2 IgG antibodies by the means

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Publication Date
Sun Sep 30 2012
Journal Name
Iraqi Journal Of Chemical And Petroleum Engineering
Increasing of Oil Field Productivity by Implementation of Re-entry Horizontal Injection Well, Case study
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Water flooding is one of the most important methods used in enhanced production; it was a pioneer method in use, but the development of technology within the oil industry, takes this subject toward another form in the oil production and application in oil fields with all types of oils and oil reservoirs. Now days most of the injection wells directed from the vertical to re-entry of full horizontal wells in order to get full of horizontal wells advantages.
This paper describes the potential benefits for using of re-entry horizontal injection wells as well as combination of re –entry horizontal injection and production wells. Al Qurainat productive sector was selected for study, which is one of the four main productive sectors of Sout

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Publication Date
Tue Dec 01 2009
Journal Name
Journal Of Economics And Administrative Sciences
Analysis of the theoretical framework of the REA accounting model Used in the design of accounting information systems
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Researchers often equate database accounting models in general and the Resources-Events-Agents (REA) accounting model in particular with events accounting as proposed by Sorter (1969). In fact, REA accounting, database accounting, and events accounting are very different. Because REA accounting has become a popular topic in AIS research, it is important to agree on exactly what is meant by certain ideas, both in concept and in historical origin. This article clarifies the analyzing framework of REA accounting model and highlights the differences between the terms events accounting, database accounting, semantically-modeled accounting, and REA accounting. It als

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Publication Date
Mon Jun 19 2023
Journal Name
Journal Of Polymer Research
Design, and synthesis of a plasticizer- Schiff’s bases complexes as additive for polystyrene
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This work involved the successful synthesis of three new Schiff base complexes, including Ni(II), Mn(II), and Cu(II) complexes. The Schiff base ligand was created by reacting the malonyldihydrazide molecule with naphthaldehyde, and the final step involved reacting the ligand with the corresponding metallic chloride yielding pure target complexes. FTIR, 1 H NMR, 13 C NMR, mass, and UV/Vis spectroscopies were used to comprehensively characterize the produced complexes. These substances have been employed in this study to photo-stabilize polystyrene (PS) and lessen the photo-degradation of its polymeric chains. Several methods, including FTIR, weight loss, viscosity average molecular weight, light and atomic force microscopy, and energy disper

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Publication Date
Sun Mar 04 2018
Journal Name
Baghdad Science Journal
Synthesis, Characterization and Biological Activates Studies of some New Derivatives From 2-aminoo-5-mercapto-1, 3, 4-thiadiazole
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In this work, thiadiazole derivatives were prepared by taking advantage of active sites in (2-amino-5-mercapto-1, 3, 4-thiadiazole) as a starting material base. The main heterocyclic compounds (1, 3, 4-thiadiazole, oxazole) etc, 2-amino-5-mercapto-1,3,4-thiadiazole compound (1) was prepared by cyclic closure of thiosemicarbazide compound with anhydrous sodium carbonate and carbon disulfide. Oxidation of (1) via hydrogen peroxide, to have (2) which was treated with chloro acetyl chloride to get (3). Preparation of thiazole ring (4) was from reacting of (3) with thiourea. Synthesis of diazonium salts (5) from compound (4) using sodium nitrite and HCl. Compound (5) reacted with different ester compounds to prepare a new azo compounds (6–8).C

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Publication Date
Sat Apr 02 2022
Journal Name
Neuroquantology
The Role of Neudesin as a Novel Biomarker – in Iraqi Patients with Parkinson's Disease and Osteoporosis
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Neuron-derived neurotrophic factor [NENF], a human plasma neurotrophic factor, also increases neurotrophic activity in conjunction with Parkinson's disease-related proteins in Neudesin. Although Neudesin (neuron-derived neurotrophic secreted protein) is a member of the membrane-associated progesterone receptor (MAPR) protein subclass, it is not evolutionary related to the other members of the same family. The expression of Neudesin is found in both brain and spinal cord from embryonic stages to adulthood, as w Neudesin levels in Parkinson's patients with osteoporosis disease and Parkinson's patients without osteoporosis disease, as well as the relationship between Neudesin levels, Anthropometric and Clinical Features (Age, Gender, BMI) and

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Publication Date
Wed Mar 10 2021
Journal Name
Baghdad Science Journal
Synthesis of Novel N-Substituted Dimethylmaleimidyl Esters and Their Applications as Plasticizers for Poly(Vinyl Chloride)
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Three N-(hydroxylphenyl) dimethylmaleimides were directly prepared in good yields (81-86)% from the reaction of dimethylmaleic anhydride with amino phenols. The prepared imides were esterified to the corresponding benzoates, methacrylates and cinnamates via their reaction with different acid chlorides in the presence of triethylamine. The prepared esters were tested as plasticizers for PVC via preparing of thirty six samples of PVC with the prepared esters in certain weight ratio followed by recording their softening points. Comparison the results with the universal plasticizers for PVC (DOP) and (DBP) indicated that the prepared esters in general have high plasticizing efficiency.

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Publication Date
Mon Apr 04 2022
Journal Name
Neuroquantology
The Role of Adropin as a Novel Biomarker in Iraqi Patients with Parkinson's Disease and Osteoporosis
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