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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
Thu Jan 02 2025
Journal Name
Ibn Al-haitham Journal For Pure And Applied Sciences
Morphological and Molecular studies of Acanthobra marmid Heckel, 1843 (Piscies, Cypriniformes, Leuciscidae) from the Middle of Iraq
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Leuciscidae species are the abundant and widely distributed fish species in Iraq's inland waters. They are complex species, and morphology makes them difficult to identify. Molecular analysis achieved and confirmed the morphological characters. Twenty specimens of Acanthobrama marmid were collected from two localities at Tigris River, in the middle of Iraq; 15 specimens from the Al-Zubaydia sub-district and five specimens from Al-Tharthar Lake. We used the mitochondrial DNA cytochrome b (cytb) gene to sequence the DNA of A. marmid. The following analysis are compared the sequences with those of other fish genera and species found in the Gene Bank. The barcoding result (DNA sequencing) in fishes found in the same family (Leuciscidae) showed

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Publication Date
Wed Jun 11 2008
Journal Name
Journal Of Al-nahrain University
ANALYSIS OF A MOLECULAR DYNAMICS SIMULATION OF THE ACETYLCHOLINESTERASE ENZYME AND ITS COMPLEX WITH (AXILLARIDINE-A) INHIBITOR
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Molecular dynamics (MD) simulations were carried out in order to investigate the binding mode of axillaridine-A at the active site of human acetylcholinesterase (AChE) enzyme. 2.0 nanosecond of MD simulations was made for the protein and the complex to dynamically explore the active site and the behavior of the ligand at the peripheral AChE binding site. These calculations for the enzyme alone showed that the active site of AChE is located at the bottom of a deep and narrow cavity whose surface is lined with rings of aromatic residues and Tyr72 is almost perpendicular to the Trp286 ring and forms a stable - interaction. The size of the active site of the complex decreases with time due to increase the interaction. Axillaridine-A forms

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Publication Date
Tue Apr 01 2025
Journal Name
Al-rafidain Journal Of Medical Sciences ( Issn 2789-3219 )
Serological and Molecular Detection of Prevalence of Human Parvovirus (B19) in Beta Thalassemia Major Patients in Baghdad
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Background: Beta thalassemia major (β-TM) is an inheritable condition with many complications, especially in children. The blood-borne viral infection was proposed as a risk factor due to the recurrent blood transfusion regimen (hemotherapy) as human parvovirus B19 (B19V). Objective: This study investigated the B19V seroprevalence, DNA presence, B19V viral load, and B19V genotypes in β-TM patients and blood donors. Methods: This is a cross-sectional study incorporating 180 subjects, segregated into three distinct groups each of 60 patients, namely control, β-TM, and β-TM infected with Hepatitis C Virus (HCV).  For the B19V prevalence in the studied group, the ELISA technique and real-time PCR were used. The genotyping was follo

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Publication Date
Wed Feb 22 2023
Journal Name
Iraqi Journal Of Science
Revealed of A novel Allele in Wasit – Iraqi Population
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The developments in forensic DNA technology have led us to perform this study in Iraqi population as reference database of autosomal Short Tandem Repeat (aSTR) DNA markers . A total of 120 unrelated individuals from Wasit province were analyzed at 15 STR DNA markers. Allele frequencies of DNA typing loci included in the AmpFlSTR1 IdentifilerTM PCR Amplification Kit panel from Applied Biosystems (D3S1358, vWA, FGA, D8S1179, D21S11, D18S51, D5S818, D13S317, D7S820, TH01, TPOX, CSF1PO, D19S433, D2S1338, D16S539) and several forensic efficiency statistical parameters were estimated from all the sample. the combined Matching Probability (CMP) using the 15 STR genetic loci in Iraqi population was estimated at 1 in 2.08286E-18 and the Combined

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Publication Date
Sun Jun 12 2011
Journal Name
Baghdad Science Journal
Superconducting Properties of the (Bi0.8Pb0.2)2(Sr0.9Ba0.1)2 Ca2Cu3-x Nix O10+? System.
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The effect of substitution of Ni on Cu in (Bi0.8Pb0.2)2(Sr0.9Ba0.1)2 Ca2Cu3-x Nix O10+? for (x=0,0.1….1,2,3) superconductor system and sintering time has been investigated .The samples were prepared by solid-state reaction methods. The results show that the optimum sintering temperature is equal to 850 ºC, and the sintering time is equal to 140 h. The highest transition temperature (Tc) obtained for (Bi0.8Pb0.2)2(Sr0.9Ba0.1)2 Ca2Cu3-x NixO10+? composition was 113 with x=0.8 Phase analyses of the samples by X-ray diffraction (XRD) analysis showed an orthorhombic structure with a high Tc phases (2223) as a dominant phase and low Tc phase (2212) in addition to some impurity phases.

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Publication Date
Sun Dec 10 2017
Journal Name
Al-academy
The Composition of design according to norm renovation in the interior design space
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The interior spaces represent a true reflection of the concepts and values ​​of humanity and requirements; were interested in current research ongoing changes that have occurred in those human values ​​and requirements over time, even pat each time warp its values ​​and its own requirements. Those changes, which receive Bdilalha the spaces linked by a renewal which guarantees the interior design of the spaces of sustainability and bio-coordinated. Launched search from an initial perception that those associated with the changes of the spaces through time that have not been subject to examination and supervision, they will constitute a continuing threat of losing the ties with the past under the pretext of modernization and mo

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Publication Date
Wed Mar 15 2023
Journal Name
Al-academy
Design requirements according to the formal integration in the design of interior spaces
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The formal integration of the interior spaces in general and the commercial spaces of the watch shops in the large commercial centers in particular is the goal that the designers aim to reach in order for the interior space to become successful in terms of the design idea and its characteristics. Implementation mechanism. One of the reasons for achieving formal integration in the interior spaces of watch shops is the requirements of the design that must be available in these spaces to reach a state of formal integration between the interior and the exterior so that the space becomes fully integrated in all respects. Because of the aforementioned reasons for dealing with the research, through four chapters: The first chapter included the

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Publication Date
Sat Jan 20 2024
Journal Name
Ibn Al-haitham Journal For Pure And Applied Sciences
Novel Approximate Solutions for Nonlinear Blasius Equations
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The method of operational matrices based on different types of polynomials such as Bernstein, shifted Legendre and Bernoulli polynomials will be presented and implemented to solve the nonlinear Blasius equations approximately. The nonlinear differential equation will be converted into a system of nonlinear algebraic equations that can be solved using Mathematica®12. The efficiency of these methods has been studied by calculating the maximum error remainder ( ), and it was found that their efficiency increases as the polynomial degree (n) increases, since the errors decrease. Moreover, the approximate solutions obtained by the proposed methods are compared with the solution of the 4th order Runge-Kutta method (RK4), which gives very

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Publication Date
Mon Mar 15 2021
Journal Name
Al-adab Journal
Alienation in Scapegoat novel by Elie Amir
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 تهدف هذه الدراسة إلى بحث ظاهرة الاغتراب في رواية " ديك الفداء " لايلي عامير ، لأن هذه الظاهرة تبدو أكثر وضوحا في هذه الرواية ، وتمثل تیارا مسيطرة على معطياتها واتجاهاتها الفكرية والفنية، خاصة أن الكاتب استطاع أن يجسد هذه الظاهرة المحورية تجسيدا فنيا متميزا ، وكشف عن طبيعة العلاقة بين عالم الواقع وعالم الحلم لدى الشخصيات، وعما تتسم به من تناقض و تعارض وتصادم و شعور بالإحباط والضياع والاغتراب. وقد اشتملت ال

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Publication Date
Wed Jan 01 2020
Journal Name
Materials Chemistry And Physics
Natural dye extracted from Areca catechu fruits as a new sensitiser for dye-sensitised solar cell fabrication: Optimisation using D-Optimal design
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