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A Comparative Study for the Accuracy of Three Molecular Docking Programs Using HIV-1 Protease Inhibitors as a Model
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Flexible molecular docking is a computational method of structure-based drug design to evaluate binding interactions between receptor and ligand and identify the ligand conformation within the receptor pocket. Currently, various molecular docking programs are extensively applied; therefore, realizing accuracy and performance of the various docking programs could have a significant value. In this comparative study, the performance and accuracy of three widely used non-commercial docking software (AutoDock Vina, 1-Click Docking, and UCSF DOCK) was evaluated through investigations of the predicted binding affinity and binding conformation of the same set of small molecules (HIV-1 protease inhibitors) and a protein target HIV-1 protease enzyme. The tested sets are composed of eight receptor-ligand complexes with high resolution crystal structures downloaded from Protein Data Bank website. Molecular dockings were applied between approved HIV-1 protease inhibitors and the HIV-1 protease using AutoDock Vina, 1-Click Docking, and DOCK6. Then, docking poses of the top-ranked solution was realized using UCSF Chimera. Furthermore, Pearson correlation coefficient (r) and coefficient of determination (r2) between the experimental results and the top scored docking results of each program were calculated using Graphpad prism V9.2. After comparing saquinavir top scored binding poses of each docking program with the crystal structure, various conformational changes were observed. Moreover, according to the relative comparison between the top ranked calculated ?Gbinding values against the experimental results, r2 value of AutoDock Vina, 1-Click Docking, and DOCK6 were 0.65, 0.41, and 0.005, respectively. The outcome of this study shows that the top scored binding free energy could not produce the best pose prediction. In addition, AutoDock Vina results have the highest correlation with the experimental results.

 

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Publication Date
Mon Aug 01 2022
Journal Name
Baghdad Science Journal
The Patterns of Poisoning Exposure in Different Ages in Duhok Governate: A three Years Study (2016, 2017, 2018)
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Poisoning with toxic substances accidently or deliberately can be life threatening and especially in some countries that lack the essential tests and facilities to identify the types and causes of these toxic substances. In Iraq, as many other countries, poisoning is one of the chronic public health problems. However, very little literature about the pattern of poisoning cases, types and age is available in Duhok Governorate. Therefore, this study was conducted to determine the most common patterns of poisoning and the related age and gender in Duhok Governorate from 2016-2018, which would possibly contribute to the early diagnosis and treatment of poisoning. The present study was conducted for three years, started from 1st of

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Publication Date
Sun Sep 06 2015
Journal Name
Baghdad Science Journal
A New Three Step Iterative Method without Second Derivative for Solving Nonlinear Equations
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In this paper , an efficient new procedure is proposed to modify third –order iterative method obtained by Rostom and Fuad [Saeed. R. K. and Khthr. F.W. New third –order iterative method for solving nonlinear equations. J. Appl. Sci .7(2011): 916-921] , using three steps based on Newton equation , finite difference method and linear interpolation. Analysis of convergence is given to show the efficiency and the performance of the new method for solving nonlinear equations. The efficiency of the new method is demonstrated by numerical examples.

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Publication Date
Wed Sep 22 2021
Journal Name
International Journal Of Corrosion And Scale Inhibition
Synthesis of a CoO–ZnO nanocomposite and its study as a corrosion protection coating for stainless steel in saline solution
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Reaxys Chemistry database information SciVal Topics Metrics Abstract A novel CoO–ZnO nanocomposite was synthesized by the photo irradiation method using a solution of cobalt and zinc complexes and used as a coating applied by electrophoretic deposition (EPD) for corrosion protection of stainless steel (SS) in saline solution. The samples were characterized using powder XRD, scanning electron microscopy (SEM) and electrochemical polarization. It was also found that the coating was still stable after conducting the corrosion test: it contained no cracks and CoO–ZnO nanocomposites clearly appeared on the surface. SEM showed that the significant surface cracking disappeared. XRD confirmed that CoO–ZnO nanocomposites comprised CoO and Zn

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Publication Date
Sat Sep 23 2017
Journal Name
Ibn Al-haitham Journal For Pure And Applied Sciences
Study on Protease Produced by Pseudomonas aeruginosa Isolated From Clinical Cases
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Fifty  isolates   of  Psel.ldomonas  aeruginosa were  obtained   from

(170)  isoiates  of ctlinical cases. Sensitivity  of the isolates t()  antibiotic leveled   showed   a   high   resistance    to   cefotaxime,  ceftazidime, gentamicin  and  tobramycin.  To  less  extent   was  the  resistance   to· amikacin  and  ciprofloxacine.  All isolates of        Pseudomonas aeru,ginosa were highly sensitive  tocefepime and imipenem.

Eighty six  perce

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Publication Date
Wed Jul 31 2019
Journal Name
Journal Of Engineering
Evaluation of the Accuracy of Digital Elevation Model Produced from Different Open Source Data
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This study aims to estimate the accuracy of digital elevation models (DEM) which are created with exploitation of open source Google Earth data and comparing with the widely available DEM datasets, Shuttle Radar Topography Mission (SRTM), version 3, and Advanced Spaceborne Thermal Emission and Reflection Radiometer Global Digital Elevation Model (ASTER GDEM), version 2. The GPS technique is used in this study to produce digital elevation raster with a high level of accuracy, as reference raster, compared to the DEM datasets. Baghdad University, Al Jadriya campus, is selected as a study area. Besides, 151 reference points were created within the study area to evaluate the results based on the values of RMS.Furthermore, th

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Publication Date
Fri Dec 01 2023
Journal Name
Al-khwarizmi Engineering Journal
Working Memory Classification Enhancement of EEG Activity in Dementia: A Comparative Study
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The purpose of the current investigation is to distinguish between working memory ( ) in five patients with vascular dementia ( ), fifteen post-stroke patients with mild cognitive impairment ( ), and fifteen healthy control individuals ( ) based on background electroencephalography (EEG) activity. The elimination of EEG artifacts using wavelet (WT) pre-processing denoising is demonstrated in this study. In the current study, spectral entropy ( ), permutation entropy ( ), and approximation entropy ( ) were all explored. To improve the  classification using the k-nearest neighbors ( NN) classifier scheme, a comparative study of using fuzzy neighbourhood preserving analysis with -decomposition ( ) as a dimensionality reduction technique an

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Publication Date
Thu Dec 15 2022
Journal Name
Journal Of Juridical And Political Science
Civil Liability Arising from Children Abuse. A Comparative Study of American Law
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Researchers are interested in the issue of children abuse and they look for its cause in the past and present. Their interest is limited to identifying penal liability which is caused by children abuse away from focusing on civil liability. So, the study is going to clarify the parents' responsibility for children abuse rather than civil liability of the medic in case he wouldn’t notify the authorities about the case according to the American law rules and the attitude of Iraqi law rather than some judicial application of civil cases that were exposed to American judiciary concerning children abuse.

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Publication Date
Thu Feb 07 2019
Journal Name
Journal Of The College Of Education For Women
Iraqi Third Year College Students' Recognition of English Idioms: A Comparative Study
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An idiom is a group of words whose meaning put together is different from the meaning of
individual words. English is a rich language when it comes to idioms, they represent variety. For
foreign learners, idioms are problematic because even if they know the meaning of individual
words that compose an idiom the meaning of it might be something completely different.
The present study investigates Iraqi third year college students’ recognition of idioms. To
achieve this, the researchers have conducted a test which comprises three questions. Certain
conclusions are reached here along with some suggestions and recommendations.

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Publication Date
Fri Jul 29 2022
Journal Name
Research Journal Of Pharmacy And Technology
Rifampicin versus Doxycycline in Prevention of recurrent Boils (A Comparative Therapeutic Study)
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Background: Suffering from recurrent boils (furunclosis) is a common problem in our locality as it is noticed by many dermatologists especially in association with increasingly hot weather. The most common causative organisms are staphylococci. Objective: The aim of the study was to shed the light upon this problem and compare two systemic therapeutic agents for the prevention of recurrence, doxycycline and rifampicin. Patient and method: One hundred thirty-five (135) Patients with recurrent boils from Al-Yarmouk teaching hospital dermatology outpatient department were included in this study; age ranged from 10 to 64 years old and out of total patients 32 were males and 103 were females. Patients were assessed by full history and cl

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Publication Date
Thu Dec 15 2022
Journal Name
Journal Of Juridical And Political Science
Civil Liability Arising from Children Abuse. A Comparative Study of American Law
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Researchers are interested in the issue of children abuse and they look for its cause in the past and present. Their interest is limited to identifying penal liability which is caused by children abuse away from focusing on civil liability. So, the study is going to clarify the parents' responsibility for children abuse rather than civil liability of the medic in case he wouldn’t notify the authorities about the case according to the American law rules and the attitude of Iraqi law rather than some judicial application of civil cases that were exposed to American judiciary concerning children abuse.

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