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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 [2-(carboxy methylene-amino)-phenyl imino] acetic acid (L) and its some metal complexes
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New Schiff base, namely [2-(carboxy methylene-amino)-phenyl imino] acetic acid (L) and its some metal complexes [LCo.2H2O], [LNi.2H2O], [LCu].3H2O, [LCd.2H2O], [LHg.2H2O] and [LPb.2H2O], were reported and characterized by elemental analysis, metal content, spectroscopic methods, magnetic moments and conductivity measurements, it is found that the geometrical structures of these complexes are octahedral [Co(II), Ni(II), Cd(II), Hg(II), Pb(II) and square planar Cu(II).The complexes have been found to posses 1:1 (M:L) stoichiometry

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Publication Date
Mon Mar 01 2010
Journal Name
Iraqi J Pharm Sci,
Synthesis, Characterization and Antibacterial Activities of Ligand Type N2O4 Schiff base and its Novel Complexes with Co(II), Ni(II), Cu(II) and Zn(II) ions
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The reaction of 2-amino benzoic acid with 1,2-dichloroethane under reflux in methanol and KOH as a base to gave the precursor [H4L]. The precursor under reflux and drops of CH3COOH which reacted with (2mole) from salicycaldehyde in methanol to gave a new type N2O4 ligand [H2L], this ligand was reacted with (MCl2) Where [M= Co (II), Ni(II), Cu(II) and Zn(II)] in (1:1) ratio at reflux in methanol using KOH as a base, to give complexes of the general formula [M(L)]. All compounds have been characterized by spectroscopic methods [1H NMR ( just to the ligand), FTIR, uv-vis, atomic absorption], melting point, conductivity, chloride content, as well as magnetic susceptibility measurements. From the above data, the proposed molecular structu

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Publication Date
Fri Jul 28 2017
Journal Name
Ibn Al-haitham Journal For Pure And Applied Sciences
Structural and Spectroscopic Study of Novel Tetradentate Macrocyclic Ligand Type N4 and It’s Complexes with CrIII, MnII, FeII, CoII, NiII ,CuII, PdII and CdII
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   Ethylenediamine was reacted in the first step with 2,5 – hexandion to produce the precursor [A] , then [A] was reacted with diethylmalonate to give the new tetradentate macrocyclic Ligand [H2L].This Ligand was reacted with some metal ions in ethanol to give a series of new metal complexes of the general formula [M(HnL)X]m  ( where : M= CrIII  ,      n = 0 ,  X= Cl2 , m= -1 ;  M = MnII , FeII , NiII , CuII ,      n = 1 , X= Cl2 , m = -1 ;  M = CoII , n = 0 ,       X = Cl , m = -1 ; M = PdII , n = 0 , X=0 , m = 0  ; M = CdII , n = 2 , X = 0 ,     m = +2 .  All compounds were characterize

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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)
Synthesis, Characterization and Antibacterial Activities of Ligand Type N2O4 Schiff base and its Novel Complexes with Co(II), Ni(II), Cu(II) and Zn(II) ions.
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The reaction of 2-amino benzoic acid with 1,2-dichloroethane under reflux in methanol and KOH as a base to gave the precursor [H4L]. The precursor under reflux and drops of CH3COOH which reacted with (2mole) from salicycaldehyde in methanol to gave a new type N2O4 ligand [H2L], this ligand was reacted with (MCl2) Where [M= Co (II), Ni(II), Cu(II) and Zn(II)] in (1:1) ratio at reflux in methanol using KOH as a base, to give complexes of the general formula [M(L)]. All compounds have been characterized by spectroscopic methods [1H NMR ( just to the ligand), FTIR, uv-vis, atomic absorption], melting point, conductivity, chloride content, as well as m

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Publication Date
Thu Sep 30 2004
Journal Name
Iraqi Journal Of Chemical And Petroleum Engineering
Adsorption of Hydrogen and Methane as Single Gases on Activated Carbon
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Publication Date
Wed Dec 01 2010
Journal Name
Journal Of Economics And Administrative Sciences
Openness Management by Figures as a Model of Integrity and Transparency
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Competitive advantage is a substantial  strategic objective for organizations. It requires high levels in the quality of products and services provided to customers, continuous improvement of costing , care for creativity and innovative employees, and speed unique to the marketing and financial engineering, and business re-engineering processes. The situation in this area, requires actors to attract and develop human resources, including help in proper implementation of the strategic tasks that targeted by those institutions. According to the opinions and viewpoints of management scholars, the competitive advantage resource is the most important issue for organizations in the third millennium, which can be a

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Publication Date
Mon Apr 17 2017
Journal Name
Ibn Al-haitham Journal For Pure And Applied Sciences
Synthesis And Imidization Of Disuccinamic Acid As Polyvinyl Alcohol-Composite Polymer
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  Two arylenedisuccinamic acids, namely 1,4-phenylene-disuccinamic acid and 4,4'biphenyl-disuccinamic acid were prepared from the reaction of two moles of succinic anhydride with one mole of 1,4-phenylenediamine dihydrochloride and beinzidine respectively.Dehydration of arylenedisuccinamic acid in the pressence of polyvinyl alcohol (PVA) and catalytic amount of concentrated.H2SO4,gives N,N'-arylenedisuccinimidesPVAcomposite polymers. Dehydration of arylenedisuccinamic acid (without PVA) in the pressence of catalytic amount of conc. H2SO4 gives N,N'-arylenedisuccinimides. Arylenedisuccinamic acid and arylenedisuccinimides characterized by CHN-analysis,FT.IR and 1H,C13-NMR.Spectral analysis

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Publication Date
Fri Jan 17 2020
Journal Name
Cihan University-erbil Scientific Journal
Characterization of Lactobacillus Isolates from Human Mouth and Feces as Probiotics
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Probiotics are live microbes that give many health benefits to human beings and animals, the most studied and commonly used probiotics are Gram-positive bacteria; lactobacilli and bifidobacteria. At nowadays, Lactobacillus spp. constitute more than two-thirds of the total numbers of probiotic species. The present study aimed to characterize Lactobacillus that locally isolated from human mouth and feces as probiotics. A total of three Lactobacillus isolates; Lactobacillus fermentum Lb2, Lactobacillus rhamnosus Lb9, and Lactobacillus paracasei Lb10 were investigated in respect to acid and bile salts tolerance, antibiotics susceptibility, and cell surface hydrophobicity in vitro using bacterial adhesion to hydrocarbons method. In compa

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Publication Date
Mon Dec 25 2023
Journal Name
International Journal Of Drug Delivery Technology
Formulation, Characterization, Optimization, and In-vitro Evaluation of Rosuvastatin as Nanofiber
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Bioavailability is the objective for an optimum formulation. The target of the analysis is to maximize both the fluidity and disintegration profile of class II weakly compounds that are water-soluble. Anti-dyslipidemia drug rosuvastatin calcium (RC) (bioavailability 20%) through formulating as nanofibers (NFs) using electrospinning (ES) technology. Twenty formulas were prepared, and different polymers and polymer combinations with various concentrations were used such as polyethylene oxide (PEO) polyvinyl pyrrolidine (PVPK-30), and hydroxypropyl methylcellulose (HPMC). Three distinct groups of maximum parameters, including polymeric solution, electrospinning method, and ambient parameter, are capable of influencing the creation alon

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Publication Date
Sun Oct 21 2018
Journal Name
Journal Of The Faculty Of Medicine Baghdad
Thrombocytosis and CA125 as Predictor of Malignancy in Gynaecological Pelvic Mass
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Background: Pelvic masses are common in women & can present at any age of woman life, it could be benign or malignant mass and may originate from gynecological organs like cervix, uterus, uterine adnexia, or from other pelvic organs like intestine, bladder, ureters, skeletal muscle, and bone.Objective: We attempted to determine the increasing of platelet counts(> 450.000 /micro liter) and CA125serum level (> 35 U/mL) as useful tools for predicting and confirming malignancy in gynecological pelvic mass.Patients and methods: A prospective unmatched hospital based case-control study carried out at Baghdad Teaching Hospital, about 126 women were enrolled in our study, divided into two groups 60 women were control group (free o

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