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MOLECULAR MODELLING AND THEORETICAL DESIGN OF NOVEL NIRMATRELVIR DERIVATIVES AS SARS-COV-2 ENTRY INHIBITORS

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 May 18 2023
Journal Name
Journal Of Engineering
Thermo-hydrodynamic Analysis of Misaligned Journal Bearing Considering Surface Roughness and Non-Newtonian Effects

This paper presents a numerical simulation for the combined effect of surface roughness and non-Newtonian behavior of the lubricant on the performance of misaligned journal bearing. The modified Reynolds equation to include the effect of non-Newtonian lubricant and bearing surface roughness has been formulated. The model accounts for the lubricant viscosity dependence on temperature and shear rate. In order to make a complete thermo-hydrodynamic analysis (THD) of rough surface misaligned journal bearing lubricated with non-Newtonian lubricant, the modified Reynolds equation coupled with the energy, heat conduction equations, the equation related the viscosity and temperature with appropriate boundary conditions have been solved simultane

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Publication Date
Mon Jan 30 2023
Journal Name
Iraqi Journal Of Science
Histopathological and Biochemical Study on the Kidneys of Male Mice Injected Intraperitoneally with Thioacetamide

      Thioacetamide (TAA) is a thiono-sulfur containing compound with a wide manufacturing application. Humans and animals exposure to TAA may occur in different ways and may cause nephrotoxicity. So, in this study serum creatinine concentration and urea, in addition to renal pathological changes, were examined in mice treated with TAA/P (100 mg/kg B.W). One hundred twenty male albino (BALB/c) mice were used. They were randomly divided into 2 main groups. In the control group 30 mice were fed water only and normal mice pellet.The other TAA-treated group of mice were divided into 3 subgroups as follow: 1st group (G1) was injectsed with TAA for 2 months (injected twice a month), while the 2nd(G2) and 3rd

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Publication Date
Tue Jan 02 2018
Journal Name
Journal Of The Faculty Of Medicine Baghdad
Multiple choice questions and essay questions in assessment of success rate in medical physiology

Background: Assessment is an important part of the learning cascade in education. Students realize it as an influential motivator to direct and guide their learning. The method of assessment determines the way the students reach high levels of learning. It has been documented that one of factor affecting students’ choice of learning approach is the way how assessment is being performed. Many methods of assessment namely multiple choice questions, essay questions and others are mainly used to assess basic science knowledge in undergraduate education. Objectives: The aim of this study is to compare multiple choice questions (MCQ) and essay questions (EQ) (record the success and failure rate of multiple choice questions (MCQ) and essay qu

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Publication Date
Sat Jul 01 2023
Journal Name
Journal Of The Faculty Of Medicine Baghdad
Effect of Covid-19 vaccine on some immunological salivary biomarkers (sIgA and Interleukine-17)

Background: The most widely used vaccination against SARS-associated coronavirus (SARS-CoV-2) is the Pfizer vaccine, which provides protection against this virus. However, its ability to safeguard the oral cavity is unclear, and neither are the exact immunological biomarker levels it activates.

Aim of the study: To investigate the possibility that Pfizer vaccination protects the oral cavity against Covid-19.

Patients and Methods: The study group consisted of a total of 70 subjects (30 as the control group They were followed up before being vaccinated as non-vaccinated (maybe previously infected or non-infected or recovered) and 40 participants followed up three weeks after

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Publication Date
Fri May 15 2015
Journal Name
Euphrates Journal Of Agricultural Science
Performance Evaluation of field and genetic for genotype selection from Tomato Lycopersicon esculeuntum Mill.

The study was conducted at the fields of the Department of Horticulture and Landscape Gardening,College of Agriculture, University of Baghdad during the growing seasons of 2013- 2014 .forPerformance of Evaluation Vegetative growth and yield traits and estimate some important geneticparameter on seven selected breed of tomato which (S1-S7 ) Pure line. the results found significantdifferences between breeds in all study trails except clusters flowering number .S1 significantly plantlength which reached 227.3 .Also S1,S2 and S4 were significantly increased the number fruit for plant,Fruit weight Increased in S3 ,S6 and plant yield. Increased in S1, S4 ,S5. Genetic variation valueswere low in Floral clusters , TSS and fruit firmest and medium i

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Publication Date
Sun Aug 01 2021
Journal Name
Nano Biomedicine And Engineering
In-vivo and In-vitro Anti-Acinetobacter Baumannii Activity of Citrate-Capped Silver Nanoparticles

Silver nanoparticles (AgNPs) are of potential interest because of their effective antibacterial and antiviral activities. Capping agents are used for exhibiting a better antibacterial activity than uncapped Ag NPs. There are very few reports that have shown the usage of AgNPs for in-vivo antibacterial therapy. Citrate-capped silver nanoparticles were synthesized chemically by citrate reduction method; the size of Cit-AgNPs was determined by an atomic force microscope (AFM) and was between 15-90 nm. Acinetobacter baumannii (A. baumannii) isolates were the only sensitive species to Cit-AgNPs. MICs and MBC of Cit-AgNPs were determined by using A. baumannii. The results showed an additive effect of Cit-AgNPs. Four mice groups were infected with

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Publication Date
Tue Jan 01 2019
Journal Name
Advances In Computational Intelligence And Robotics
Groupwise Non-Rigid Image Alignment Using Few Parameters: Registration of Facial and Medical Images

Groupwise non-rigid image alignment is a difficult non-linear optimization problem involving many parameters and often large datasets. Previous methods have explored various metrics and optimization strategies. Good results have been previously achieved with simple metrics, requiring complex optimization, often with many unintuitive parameters that require careful tuning for each dataset. In this chapter, the problem is restructured to use a simpler, iterative optimization algorithm, with very few free parameters. The warps are refined using an iterative Levenberg-Marquardt minimization to the mean, based on updating the locations of a small number of points and incorporating a stiffness constraint. This optimization approach is eff

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Publication Date
Mon Dec 31 2012
Journal Name
Al-khwarizmi Engineering Journal
Evaluation Study of Glass Fiber Reinforced Polyester and Kevlar Reinforced Polyester by Taguchi Method

     In the present investigation two different types of fiber reinforced polymer composites were prepared by hand lay-up method using three different parameters (curing temperature, pressing load and fiber volume fraction). These composites were prepared from the polyester resin as the matrix material reinforced with glass fibers as first group of samples and mat Kevlar fibers as the second group, both with different volume fractions (4%, 8%, and 12%) of fibers. They were then tested by tensile strength and impact strength. The main objective in this study is to use Taguchi method for predicting the better parameters that give the better tensile and impact strength to the composites, and then preparing composites at

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Publication Date
Sun Dec 29 2019
Journal Name
Iraqi Journal Of Science
Ionizing Radiation Effect and DNA damage in the workers of Al-Tuwaitha Nuclear Site

     Single cell gel electrophoresis (SCGE), also called comet assay, is a rapid and sensitive technique used to analyse DNA Fragmentation Index(DFI). This study aimed to evaluate DNA damage in lymphocytes due to ionizing radiation in workers of Al-Tuwaitha nuclear site, which has been used for nuclear activities and contains a potentially significant amount of radioactive waste.The workers in this site are vulnerable to pollution due to a highly polluted environment of ionizing radiation. Blood samples were collected from 36 workerswho were divided into two groups;8 workers without protection and 28workers with protection, in addition to 30 control subjects.Alkaline comet assay was applied for analysis and the result

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Publication Date
Thu May 28 2020
Journal Name
Iraqi Journal Of Science
Evaluation of Thyroid Hormones and Some Biochemical Variables in Patients with Chronic Kidney Disease

Chronic kidney disease (CKD) is a permanent loss of kidney function which is diagnosed when the glomerular filtration rate (GFR) is under 60 ml\min\1.73m2 for more than three months. The present study was conducted at Kidney Transplant and Dialysis Center in the Medical City in Baghdad from October 2018 to April 2019. Sixty CKD patients with an age ranged of 40 to 65 years and 25 healthy subjects were involved in this study. Blood samples were collected to evaluate the levels of kidney function parameters and thyroid hormones. The levels of urea, creatinine and uric acid showed highly significant (p ≤ 0.01) increases in CKD patient in comparison with the control group, while the values of GFR and creatinine clearance showed highly

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