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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 Jul 23 2018
Journal Name
Journal Of Clinical Nursing
Factors influencing nurses’ knowledge acquisition of diabetes care and its management: A qualitative study
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Aim

To identify and explore the factors nurses perceive as influencing their knowledge acquisition in relation to diabetes care and its management in Saudi Arabia.

Background

Diabetes continues to pose major healthcare challenges despite advances in diabetes management. Nurses have a crucial role in diabetes care, but diabetes knowledge deficits deter effective collaboration with other healthcare providers in educating patients about diabetes self‐management.

Design

An exploratory descriptive qualitative design.

Method
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Publication Date
Tue Nov 09 2021
Journal Name
Journal Of Accounting And Financial Studies ( Jafs )
Financial technology as one of the recovery strategies of the Iraqi banking sector in the post-Covid-19 stage: An exploratory study
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The research aims to employ one of the most important strategies for recovery from the crisis of the Covid-19 pandemic, which ravaged the economies of the entire world and its various sectors, including the banking sector, through financial technology that is based on digital transformation to achieve financial sustainability and the creation of innovative financial value chains in light of the decline in the banking sector as a result of The negative effects of the Covid-19 pandemic, be guided by the relevant international accounting standards to control the risks associated with financial technology. To recover from the Covid-19 crisis, the research came out with a set of recommendations, most notably financial technology from

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Publication Date
Wed May 12 2021
Journal Name
Annals Of The Romanian Society For Cell Biology
The Speed and Direction of the Ball's Rotation and its Relationship to the Accuracy of the Front and Rear Side Longitudinal Blow in Wheelchair Tennis Players.
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The study aimed to identify the relationship between the speed and direction of the ball's rotation in the accuracy of the front and rear side longitudinal blow in wheelchair tennis players. The descriptive approach wasused in the manner of correlations to suit the nature of the problem to be studied. The research community identified the 32 players aged18 and over, and the search sample was selected from players with a local classification registered with the 2020 Wheelchair Ground Tennis Federation (2020) in the intentional manner of 8 players, using Smart Tennis Sensor technology to measure the speed and direction of the ball and test the accuracy of the front and rear side longitudinalstraightstrike. She conducted the reconnaissance exp

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Publication Date
Tue Feb 14 2023
Journal Name
Journal Of Educational And Psychological Researches
The Effect of Educational Program Based on the (Guttmann) Model for Developing Awareness and Emotional Experience among University Students
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Abstract

The aim of the research is to identify the level of awareness and emotional experience among university students and to identify the effect of the educational program based on (Guttmann) model for developing awareness and emotional experience among university students by verifying the validity of the following zero hypotheses: 1) There are no statistically significant differences in the development of awareness and emotional experience among university students at the level of (0.05) between the mean scores of the experimental group in the pre and post-tests. 2) There are no statistically significant differences in the development of awareness and emotional experience among university students at the lev

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Publication Date
Wed Jan 23 2019
Journal Name
Natural Resources Research
Tigris River Sediments as Abrasive for Polishing Marble
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Publication Date
Sun Mar 02 2014
Journal Name
Baghdad Science Journal
Determination of Advanced Oxidation Protein Products, E3 SUMO-Protein Ligase NSE2[NSMCE2], as a Marker to Predict Child Acute Lymphoblastic Leukemia
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Acute lymphoblastic leukemia (ALL) is a cancer of the blood and bone marrow (spongy tissue in the center of bone). In ALL, too many bone marrow stem cells develop into a type of white blood cell called lymphocytes. These abnormal lymphocytes are not able to fight infection very well. The aim of this study was to investigate possible links between E3 SUMO-Protein Ligase NSE2 [NSMCE2] and increase DNA damage in the childhood patients with Acute lymphoblastic leukemia (ALL). Laboratory investigations including hemoglobin(Hb) ,white blood cell (WBC) , serum total protein , albumin ,globulin , in addition to serum total antioxidant activity (TAA) , Advanced oxidation protein products(AOPP) and E3 SUMO-Protein Ligase NSE2[NSMCE2]. Blood samples

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Publication Date
Thu Dec 14 2023
Journal Name
Optical And Quantum Electronics
Enhancing response characteristics of palladium-doped vanadium pentoxide on a porous silicon substrate as gas sensor synthesized by pulsed laser deposition
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Publication Date
Tue Oct 01 2019
Journal Name
Journal Of Economics And Administrative Sciences
The Time-Cost Trade-off to Manage A Project in a Fuzzy Environment
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In this research, the problem of ambiguity of the data for the project of establishing the typical reform complex in Basrah Governorate was eliminated. The blurry of the data represented by the time and cost of the activities was eliminated by using the Ranking function and converting them into normal numbers. Scheduling and managing the Project in the Critical Pathway (CPM) method to find the project completion time in normal conditions in the presence of non-traditional relationships between the activities and the existence of the lead and lag periods. The MS Project was used to find the critical path. The results showed that the project completion time (1309.5) dinars and the total cost has reached (33113017769) dinars and the

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Publication Date
Fri Mar 01 2024
Journal Name
Journal Of The College Of Languages (jcl)
Picaresque Elements in Selected English and Iraqi Novels: A Comparative Approach عناصر رواية التشرد والرحلة على الطريق في روايات انكليزية وعراقية مختارة: دراسة مقارنة
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The paper attempts to find out the elements of picaresque novel in selected English and Iraqi novels. It studies these elements in Henry Fielding’s Joseph Andrews and Adil Abduljabbar’s Arzal Hamad Al-Salim. The paper is divided into four sections. The first is an introduction to the picaresque novel. It gives a definition, a historical background, and the elements of the genre. The second section studies Fielding’s novel focusing on the elements of this type of novel and how it affects the story itself. The paper follows the novel from the beginning to the end showing these elements. The third is dedicated to Abduljabbar’s novel and how the elements of picaresque genre appear in the novel and play an important role in its developm

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Publication Date
Wed Sep 30 2015
Journal Name
European Journal Of Chemistry
Reaction pathways and transition states of the C-C and C-H bond cleavage in the aromatic pyrenemolecule - A Density Functional study
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The activation and reaction energies of the C-C and C-H bonds cleavage in pyrene molecule are calculated applying the Density Functional Theory and 6-311G Gaussian basis. Different values for the energies result for the different bonds, depending on the location of the bond and the structure of the corresponding transition states. The C-C bond cleavage reactions include H atom migration, in many cases, leading to the formation of CH2 groups and H-C≡C- acetylenic fragments. The activation energy values of the C-C reactions are greater than 190.00 kcal/mol for all bonds, those for the C-H bonds are greater than 160.00 kcal/mol. The reaction energy values for the C-C bonds range between 56.497 to 191.503 kcal/mol. As for the C-H cleavage rea

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