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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
Sat Apr 01 2017
Journal Name
Iraqi National Journal Of Chemistry
Synthesis, anti-bacterial and anti-cancer activities of Some Antipyrine Diazenyl Benzaldehyde Derivatives and AntipyrineBased Heterocycles
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The present study envisaged utilizing 4-aminoantipyrine as key intermediate for the synthesis of some new derivatives bearing anti-bacterial and anti-cancer activities moieties viz., antipyrine diazenyl benzaldehydes 2(ad) which were obtained by coupling of diazotized 4-aminoantipyrine (1) with substituted benzaldehydes at 0◦C (iced) temperature. The other antipyrine derivatives where containing bis heterocycles like bis thiazolidinone-antipyrine (4), bis imidazolidinone -antipyrine (5) and bis azetidinone -antipyrine (6).These compounds were prepared through the reaction between 4- aminoantipyrine and terephthaldicarboxaldehyde to get (3) which were reacted with mercaptoacetic acid , glycine or chloroacetyl chloride separately to get com

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Publication Date
Sat Nov 04 2023
Journal Name
Iraqi Journal Of Pharmaceutical Sciences( P-issn 1683 - 3597 E-issn 2521 - 3512)
Synthesis and Preliminary Anti-Inflammatory and Anti-Microbial Evaluation of New 4,5-Dihydro-1H-Pyrazole Derivatives
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Abstract      Organic compounds with pyrazole cores have a variety of uses, notably in the pharmaceutical and agrochemical sectors. The interest in creating pyrazole compounds, examining their many features, and looking for potential uses is growing. Our work has concert with synthesis of  chalcones and pyrazolines, then finally pyrazoline-aniline derivatives and evaluation their anti-inflammatory, antibacterial and antifungal activities

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Publication Date
Thu Aug 16 2012
Journal Name
Journal Of Chemical And Pharmaceutical Research
Synthesis, Characterization, Schiff Base Phenyl 2-(2-hydroxybenzylidenamino)benzoate and its complexes with LaIII,Cr III and Pr III
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The aim of the work is the synthesis and characterization of the tridentate Schiff base (HL) containing (N and O) as donor atoms type (ONO). The ligand is: (HL) phenyl 2-(2-hydroxybenzylidenamino)benzoate . This ligand was prepared by the reaction of (phenyl 2-aminobenzoate) with salicylaldehyde under reflux in ethanol and few drops of glacial acetic acid which gave the ligand (HL). The prepared ligand was characterized by (FT IR,UV–Vis) spectroscopy, Elemental analysis of carbon, hydrogen and nitrogen (C.H.N.) and melting point. The ligand was reacted with some metal ions under reflux in ethanol with (1 metal :2 ligand )mole ratio which gave complexes of the general formula: [M(L)2]Cl , M = Cr III La III and , Pr III Products were found

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Publication Date
Wed Apr 01 2026
Journal Name
Egyptian Journal Of Medical Microbiology
Hepatitis B Virus Molecular Characterization and Prevalent Genotypes in Iraq and Some Middle Eastern Countries
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Hepatitis B virus occurs among the ubiquitous viral pathogens that pose a serious threat to the lives of millions around the globe. As a consequence of lacking proofreading during the replication cycle directed by the reverse transcriptase, HBV became distinguished by a considerable genetic variation. To date, ten different genotypes of this virus have been recognized through our world. Each of these genotypes was linked to various rates of severity and disease outcomes, ranging from cirrhosis to liver carcinoma, and to response to antivirals as well. Therefore, genotypic studies and molecular characterization of the virus may offer unparalleled assistance to predict the most successful treatment approaches. Moreover, this review attempts t

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Publication Date
Thu Dec 19 2024
Journal Name
Ieee Explorer
A Novel Flow Priority and Continuity Control Mechanism in SDN Network
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In recent days, the escalating need to seamlessly transfer data traffic without discontinuities across the Internet network has exerted immense pressure on the capacity of these networks. Consequently, this surge in demand has resulted in the disruption of traffic flow continuity. Despite the emergence of intelligent networking technologies such as software-defined networking, network cloudification, and network function virtualization, they still need to improve their performance. Our proposal provides a novel solution to tackle traffic flow continuity by controlling the selected packet header bits (Differentiated Services Code Point (DSCP)) that govern the traffic flow priority. By setting the DSCP bits, we can determine the appropriate p

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Publication Date
Mon Dec 28 2020
Journal Name
The Iraqi Journal Of Veterinary Medicine
Isolation and Molecular Identification of Nontuberculous Mycobacterium from Different Species of Fish in Karbala Province, Iraq
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This study was designed for isolation and molecular identification of Nontuberculous Mycobacterium (NTM) from fish during the period between October and December 2017 from Karbla province, Iraq. This study included 200 fresh fish samples from four different species including Spondyliosoma cantharus, Liza abu, Carassius carassius and Cyprinuscarpio. Three samples of each fish were taken including gills, muscles and all internal organs. The samples were processed by decontamination, concentration of 4% sodium hydroxide, and 0.1 ml of sediment was streaking on Löwenstein Johnson (LJ) media; then the bacterial cultures were incubated at 28-30 °C for 3days up to 4 weeks and suspected colonies were stained with acid fast stain to confir

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Publication Date
Sun Dec 01 2019
Journal Name
Baghdad Science Journal
Molecular Identification of Fusobacterium Isolates and limitation of Biofilm Formation Adhesion Gene (fadA) in Dental Outpatients
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 Fusobacterium are compulsory anaerobic gram-negative bacteria, long thin with pointed ends, it causes several illnesses to humans like pocket lesion gingivitis and periodontal disease; therefore our study is constructed on molecular identification and detection of the fadA gene which is responsible for bacterial biofilm formation. In this study, 10.2% Fusobacterium spp. were isolated from pocket lesion gingivitis. The isolates underwent identification depending on several tests under anaerobic conditions and biochemical reactions. All isolates were sensitive to Imipenem (IPM10) 42.7mm/disk, Ciprofloxacin (CIP10) 27.2mm/disk and Erythromycin (E15) 25mm/disk, respectively. 100% of

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Publication Date
Sun Jun 04 2017
Journal Name
Baghdad Science Journal
Effect of Ferocene Concentration on the Percent Conversion and Molecular Weight of Poly(Methyl Methacrylate) Homopolymers
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This research is addressing the effect of different ferrocene concentration (0.00, 2.15x10-3, 4.30x10-3, 8.60x10-3, and 12.9x10-3) on the bulk free radical polymerization of methyl methacrylate monomer in benzene using benzoyl peroxide as initiator. The polymerization was conducted at 60º C under free oxygen atmosphere. The resulting polymers were characterized by FTIR. The results were compared with the presence and absence of ferrocene at 10% conversion. The %conversion was 3.04% with no ferrocene present in the polymerization medium and its increase to 9.06 with a first lowest ferrocene concentration added, i.e. 2.15 x10-3mol/l. This was positively reflected on the poly(methyl methacrylate) molecular weight measured by viscosity techniq

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Publication Date
Fri Aug 06 2021
Journal Name
Research Journal Of Pharmacy And Technology
Molecular Detection and Genotyping of Human Herpes Virus 8 in a sample of Iraqi Blood Donors
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Human herpes virus-8 (HHV-8) infection has increased recently in Arabic countries. HHV-8 in healthy persons does not necessarily cause life-threatening infection, and however, it causes a more severe infection among immunocompromised patients. The distribution of HHV-8 genotypes varies according to ethnicity and depends on the geographic region prior rapid development of global travel. A cross sectional prospective study included a hundred healthy blood donor samples with a mean age of (36.60±10.381), 81% were positive for molecular detection of HHV-8 DNA. PCR results for HHV-8 were strongly related with risk factors such as the number of sexual relations, previous surgeries, blood transfusion, dental operation, and the number of b

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Publication Date
Sat Jul 01 2017
Journal Name
Energy Procedia
Preparation and Physical Properties of Doped CdBa 2-x Sr x Ca 2 Cu 3 O 8+δ Compound
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