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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
Fri May 25 2018
Journal Name
Open Public Health Journal
Comparative Study on the Clinicopathological Profiles of Breast Cancer Among Iraqi and British Patients

Background: Breast cancer is the most common cancer in Iraq and the United Kingdom. While the disease is frequently diagnosed among middleaged Iraqi women at advanced stages accounting for the second cause of cancer-related deaths, breast cancer often affects elderly British women yielding the highest survival of all registered malignancies in the UK. Objective: To compare the clinical and pathological profiles of breast cancer among Iraqi and British women; correlating age at diagnosis with the tumor characteristics, receptor-defined biomarkers and phenotype patterns. Methods: This comparative retrospective study included the clinical and pathological characteristics of (1,940) consecutive female patients who were diagnosed with invasive b

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Publication Date
Thu Aug 31 2017
Journal Name
Journal Of Engineering
Experimental study on performance of laterally loaded plumb and battered piles in layered sand

       This study introduces a series of single and pile group model tests subjected to lateral loads in . multilayered sand from Karbala, Iraq. The aim of this study is to investigate: the performance of the pile groups subjected to lateral loads; in which the pile batter inclination angle is changed; the effect of pile spacing (s/d) ratio, the influence of using different number of piles and pile group configuration. Results revealed that the performance of single negative (Reverse) Battered piles with inclination of 10° and 20° show a gain of 32% and 76 % in the ultimate lateral capacity over the regular ones. For pile groups, the use of a combination of regular, negative and positive battered piles in

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Publication Date
Sun Mar 02 2014
Journal Name
Baghdad Science Journal
Corrosion Protection Study of Carbon Steel and 316 Stainless Steel Alloys Coated by Nanoparticles

The Corrosion protection effectiveness of Alimina(Al2O3,50nm)and Zinc oxide (ZnO,30nm) nanoparticales were studied on carbon steel and 316 stainless steel alloys in saline water (3.5%NaCl)at four temperatures: (20,30,40,50 OC)using three electrodes potentiostat. An average corrosion protection efficiencies of 65 %and 80% was achieved using Al2O3 NP's on carbon steel and stainless steel samples respectively, and it seems that no effect of rising temperature on the performances of the coated layers. While ZnO NP'S showed protection efficiency around 65% for the two alloys and little effected by temperature rising on the performanes of the coated layers. The morphology of the coated spesiemses was examined by Atomic force microscope.

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Publication Date
Mon Nov 23 2020
Journal Name
Open Access Macedonian Journal Of Medical Sciences
Short- and Long-term Effectiveness of Sacral Nerve Stimulation in Patients with Overactive Bladder

BACKGROUND: Sacral nerve stimulation (SNS) approved for use in North America since 1997 despite the fact that the concept of using SNS to treat patients with voiding dysfunction discussed first almost 50 years ago. AIM: The objectives of the study were to assess the effectiveness of SNS the short and long term for patients with overactive bladder (OAB) dysfunction and its relation to age, gender, and causes. PATIENTS AND METHODS: This is a clinical prospective study that involved 50 cases (32 females and 18 males) with OAB. It was carried out at Ibn Sina Hospital, and the neurosciences hospital in Baghdad/Iraq from April 2015 to April 2018. All the patients were assessed preoperatively and certain inclusion criteria were

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Publication Date
Tue Feb 21 2023
Journal Name
International Journal Of Operational Research
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Publication Date
Fri Jul 21 2023
Journal Name
Journal Of Engineering
Removal of Copper Ions onto Walnut Shells by Using Batch and Continuous Fluidized Bed

An agricultural waste (walnut shell) was undertaken to remove Cu(II) from aqueous solutions in batch and continuous fluidized bed processes. Walnut shell was found to be effective in batch reaching 75.55% at 20 and 200 rpm, when pH of the solution adjusted to 7. The equilibrium was achieved after 6 h of contacting time. The maximum uptake was 11.94mg/g. The isotherm models indicated that the highest determination coefficient belongs to Langmuir model. Cu (II) uptake process in kinetic rate model followed the pseudo-second-order with determination coefficient of 0.9972. More than 95% of the Cu(II) were adsorbed on the walnut shells within 6 h at optimum agitation speed of 800 rpm. The main functional groups responsible for biosorption of

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Publication Date
Mon Feb 25 2019
Journal Name
Iraqi Journal Of Physics
Influence of electrodes area ratios and the discharge volume in RF capacitively coupled plasma

Experimental results on harmonic distortions in 13.56 MHz RF Argon glow discharge using different grounded electrodes areas and electrodes spacing are presented. The experiment is carried out at four pressure values. RF power values used are between 20 and 90 watts. The results indicate significant increase in distortions at two specific values of the cone angle enclosing the two electrodes within its geometrical volume. The computation of the cone head angle gave the symmetry discharge or asymmetry as well as when the angle is small the condition is near symmetry discharge associated with decrease in the nonlinearity.

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Publication Date
Sat Feb 09 2019
Journal Name
Journal Of The College Of Education For Women
The Impact of Arabic Poetry and Proverbs in Teaching English to Non-Native Speakers

Knowledge of literature is an integral part of learning any spoken language. Learning literature expands the learner’s ability to understand the language studied. The field of literature is wide and cannot be limited to poems. It includes the etiquettes of a language and its environment, customs, and traditions etc. The Arabic language is among the languages with a centuries old history. It has achieved remarkable record accomplishments since the pre-Islamic era through to the present. This development is clear evidence of the great importance of literature in the revival of the Arabic language through different eras. As such, in Malaysia and other non-Arabic speaking countries, literature is taught in most schools, institutions and un

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Publication Date
Tue Mar 30 2021
Journal Name
Journal Of Economics And Administrative Sciences
Some Estimation for the Parameters and Hazard Function of Kummer Beta Generalized Normal Distribution

Transforming the common normal distribution through the generated Kummer Beta model to the Kummer Beta Generalized Normal Distribution (KBGND) had been achieved. Then, estimating the distribution parameters and hazard function using the MLE method, and improving these estimations by employing the genetic algorithm. Simulation is used by assuming a number of models and different sample sizes. The main finding was that the common maximum likelihood (MLE) method is the best in estimating the parameters of the Kummer Beta Generalized Normal Distribution (KBGND) compared to the common maximum likelihood according to Mean Squares Error (MSE) and Mean squares Error Integral (IMSE) criteria in estimating the hazard function. While the pr

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Publication Date
Wed Jul 01 2020
Journal Name
Iop Conference Series: Materials Science And Engineering
Predicting the future growth depending on GIS and IDRISI program, city of Najaf-Iraq
Abstract<p>This study aims to employ modern spatial simulation models to predict the future growth of Al-Najaf city for the year 2036 by studying the change in land use for the time period (1986-2016) because of its importance in shaping future policy for the planning process and decision-making process and ensuring a sustainable urban future, using Geographical information software programs and remote sensing (GIS, IDRISI Selva) as they are appropriate tools for exploring spatial temporal changes from the local level to the global scale. The application of the Markov chain model, which is a popular model that calculates the probability of future change based on the past, and the Cellular Automa</p> ... Show More
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