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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
Mon Jul 10 2023
Journal Name
Journal Of Engineering
Uptake of Fluoride from Water Using Recycled Raw Beef Bone as an Environmently Freindly Waste
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Excessive intake of fluoride, mainly through drinking water is a serious health hazard affecting humans worldwide. In this study, the defluoridation capacities of locally available raw waste beef bones have been estimated. Several experimental parameters including contact time, pH, bone dose, fluoride initial concentration, bone grains size, agitation rate, and the effect of co-existence of anions in actual samples of wastewater were studied for fluoride removal from aqueous solutions. Results indicated excellent fluoride removal effeciency up to 99.7% at fluoride initial concentration of 10 mg F/L and 120 min contact time. Maximum fluoride uptake was obtained at neutral pH range 6-7. Fluoride removal kinetic was well described by the ps

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Publication Date
Thu Oct 01 2020
Journal Name
Alexandria Engineering Journal
Biodegradation of reactive dyes by some bacteria using response surface methodology as an optimization technique
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Water pollution as a result of contamination with dye-contaminating effluents is a severe issue for water reservoirs, which instigated the study of biodegradation of Reactive Red 195 and Reactive Blue dyes by E. coli and Bacillus sp. The effects of occupation time, solution pH, initial dyes concentrations, biomass loading, and temperature were investigated via batch-system experiments by using the Design of Experiment (DOE) for 2 levels and 5 factors response surface methodology (RSM). The operational conditions used for these factors were optimized using quadratic techniques by reducing the number of experiments. The results revealed that the two types of bacteria had a powerful effect on biodegradable dyes. The regression analysis reveale

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Publication Date
Wed Mar 19 2025
Journal Name
Chemical Papers
Natural deep eutectic solvents as a green inhibitor of carbon steel corrosion in sulphuric acid
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Publication Date
Mon Apr 01 2019
Journal Name
Journal Of Engineering
Removal of Methyl Orange from Aqueous Solutions by Adsorption Using Corn Leaves as Adsorbent Material
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A comparative study was done on the adsorption of methyl orange dye (MO) using non-activated and activated corn leaves with hydrochloric acid as an adsorbent material. Scanning electron microscopy (SEM) and Fourier Transform Infrared spectroscopy (FTIR) were utilized to specify the properties of adsorbent material. The effect of several variables (pH, initial dye concentration, temperature, amount of adsorbent and contact time) on the removal efficiency was studied and the results indicated that the adsorption efficiency increases with the increase in the concentration of dye, adsorbent dosage and contact time, while inversely proportional to the increase in pH and temperature for both the treated and untreated corn leav

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Publication Date
Sat May 01 2021
Journal Name
Journal Of Physics: Conference Series
Effect of Red Laser Irradiation on The Optical Properties of Cobalt oxide (CoO<sub>2</sub>) Thin Films deposited via Semi-Computerized Spraying Technique
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Abstract<p>The existing investigation explains the consequence of irradiation of red laser on the optic properties of (CoO<sub>2</sub>) films. The film was equipped by the utilization of semi-computerized spray pyrolysis technique (SCSPT), it is the first time that this technique is used in the preparation and irradiation using a laser in this technique. From the XRD analysis, the crystalline existence with trigonal crystal system was when the received films were processed by continuous red laser (700 nm) with power (>1000mW)for different laser irradiation time using different number of times a laser scan (0, 6, 9, 12, 15 and 18 times) with total irradiation time(0,30,45,60,75,90 mi</p> ... Show More
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Publication Date
Fri Feb 01 2019
Journal Name
Journal Of Physics: Conference Series
Study the effect of gamma Irradiation on the Superconducting Properties of HgBaSrCa<sub>2</sub>Cu<sub>3</sub>O<sub>8+δ</sub>
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Publication Date
Wed Jan 30 2019
Journal Name
Journal Of The College Of Education For Women
The Difficulties which Face Public Basic School Principals in Jarash Governorate in Editing Formal Letters and Correspondence and Means of Dealing With These Problems as Perceived by Them
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This study aimed at identity baying the difficulties which face public basic school
principals in jar ash governorate in editing formal letters and correspondence and means of
debating with these problems to collect data the researchers developed a question air were
established the population of the study which represents its sample consisted of 129 principals
65 males and 64 females
The results of the study revealed that the principals face difficulties in office and file
management in preparing plans and reports and writing formal letters and answering them
saved recommendations were presented among which were organizing training sessions and
workshops to train the principals on how to dead with there problems.<

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Publication Date
Sat Jun 25 2022
Journal Name
International Journal Of Drug Delivery Technology
Assessment of Serum Levels of the WNT Pathway Antagonist (Dickkopf-1) in a Sample of Type 2 Diabetic Patients with Retinopathy using Two Groups of Antidiabetics
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Objectives: Dickkopf-1 (DKK-1) is WNT/b-catenin pathway antagonist which plays a detrimental role in the development of diabetic retinopathy (DR). This research aimed to assess serum DKK-1 levels in diabetic patients who have and have not developed DR and, compare them with the control subjects finding out whether we can use it as an indicator for DR early diagnosis and to find out which one of the widely used two groups of antidiabetic treatments had the greater effect on this biomarker and hence on the progression of DR. Methods: The study participants were divided into two subgroups: First, 70 patients (36 male, 34 female) with type 2 diabetes mellitus, among them 35 patients diagnosed with DR and 35 with no evidence of DR, and s

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Publication Date
Fri Dec 31 2021
Journal Name
Journal Of Communicable Diseases
The Relation between RT-PCR and Chest CT Scan Sensitivity as Tools in the Diagnosis of COVID-19 Patients in Al-Najaf Province, Iraq
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The typical test for diagnosis of severe acute respiratory syndrome coronavirus 2 is a reverse transcription-polymerase chain reaction (RT-PCR) technique, but the chest CT scan might play a complementary role at the first detection of Coronavirus Disease 2019 (COVID-19) pneumonia. Objectives: To determine the sensitivity of CT scan on patients with COVID-19 in Al-Najaf, Iraq, and to compare the accuracy of CT scan with that of RT-PCR technique. Material and Method: This is a prospective study. The patients suspicious of having COVID-19 infection and respiratory symptoms were registered. All patients were diagnosed by RT-PCR and chest CT. Diagnostic performance of CT was intended using RT-PCR as the reference sta

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Publication Date
Fri May 10 2019
Journal Name
Research Journal Of Chemistry And Environment
Solid Phase Extraction of Theophylline in Aqueous Solutions by Modified Magnetic Iron Oxide Nanoparticles as an Extractor Material and Spectrophotometry Technique for the Determination
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new, simple and fast solid-phase extraction method for separation and preconcentration of trace theophylline in aqueous solutions was developed using magnetite nanoparticles (MIONPs) coated with aluminium oxide (AMIONPs) and modified with palmitate (P) as an extractor (P@AMIONPs). It has shown that the developed method has a fast absorbent rate of the theophylline at room temperature. The parameters that affect the absorbent of theophylline in the aqueous solutions have been investigated such as the amount of magnetite nanoparticle, pH, standing time and the volume, concentration of desorption solution. The linear range, limit of quantification (LOQ) and limit of detection (LOD) for the determination of theophylline were 0.05-2.450 μg mL-

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