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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 Mar 28 2022
Journal Name
Journal Of Physical Education
The Effect of Using a Teaching Aid on Learning Backswing to Handstand on Rings in Youth Artistic Gymnastics
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               The research aimed at designing a teaching aid for learning backswing into handstand as well as identifying its effect on learning skill performance. The researchers hypothesized statistical differences between pre and post-tests in favor of the research group. They used the experimental method on six (13 – 16) year–old Baghdad club gymnasts. The researchers used the one group design in which all players perform pretests followed by special tests on the teaching aid than are tested posttests. The researchers conclude that the teaching aid positively affected learning the skill as well as the teaching aid was very good and endured the performance of all gymnasts. The researcher recommended making simi

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Publication Date
Fri May 01 2015
Journal Name
Ieee Transactions On Microwave Theory And Techniques
On the Design of Gyroelectric Resonators and Circulators Using a Magnetically Biased 2-D Electron Gas (2-DEG)
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Publication Date
Thu Jun 01 2017
Journal Name
American Journal Of Pharmaceutical Education
Exploring Electronic Communication Modes Between Iraqi Faculty and Students of Pharmacy Schools Using the Technology Acceptance Model
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Publication Date
Tue Jan 01 2019
Journal Name
Technologies And Materials For Renewable Energy, Environment And Sustainability: Tmrees19gr
Study of the effect of using nanomaterial in radiological shielding
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Publication Date
Thu Jun 09 2022
Journal Name
Iraqi Journal Of Pharmaceutical Sciences ( P-issn 1683 - 3597 E-issn 2521 - 3512)
Safety Profile of Biological Drugs in Clinical Practice: A Retrospective Pharmacovigilance Study
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Biological drugs have an active substance that is made by a living organism or derived from a living organism. They are one of the important therapy options used in a wide range of diseases especially life-threatening diseases. Biological therapy opens new opportunities for treating different diseases for which drug therapy is minimal, but they have considerable differences in the safety consequences in comparison with non-biological drugs. The aim of the current study was to assess the post-marketing safety profile of biological drugs used in Iraqi hospitals by the analysis of the reported adverse drug reactions regarding their severity, seriousness, preventability, expectedness, and outcome. It is a retrospective study of the individu

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Publication Date
Fri Oct 20 2023
Journal Name
Al-ameed Journal For Medical Research And Health Sciences
Perceptions of Nursing Students about COVID-19 Transmission: A Multi University Study
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Publication Date
Wed Dec 11 2019
Journal Name
Journal Of The College Of Education For Women
Differences of Style between English and Arabic Political Discourse: A Contrastive Study
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Traditionally, style is defined as the expressive, emotive or aesthetic emphasis added linguistically to the discourse with its meaning is the same. In the current study, however, style is defined as the linguistic choice that the language users can make for specific purposes.

    This study, thus, aims at analyzing political Arabic and English speeches to find out whether there are differences of style between English and Arabic and whether the choices the language users make  can show any traits of their psychological status.

    To fulfill the above aims, the study hypothesizes that English and Arabic  speeches can be analyzed stylistically and that there are stylistic difference

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Publication Date
Sat Jan 05 2019
Journal Name
Iraqi Journal Of Physics
Study of optical bistability in a fully optimized laser Fabry-Perot system
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The analytical study of optical bistability is concerned in a fully
optimized laser Fabry-Perot system. The related phenomena of
switching dynamics and optimization procedure are also included.
From the steady state of optical bistability equation can plot the
incident intensity versus the round trip phase shift (φ) for different
values of dark mistuning 




12
,
6
,
3
,
1.5
0 , o
   
 or finesse (F= 1, 5, 20,
100). In order to obtain different optical bistable loops. The inputoutput
characteristic for a nonlinear Fabry-Perot etalon of a different
values of finesse (F) and using different initial detuning (φ0) are used
in this rese

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Publication Date
Sun Oct 01 2023
Journal Name
Journal Of Medicine And Lifethis Link Is Disabled.
Variations of blood viscosity in acute typhoid fever: A cross-sectional study
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Typhoid fever (TF) is a systemic infection caused by Salmonella Typhi (Salmonella Enterica) transmitted through contaminated water, food, or contact with infected individuals. In various infectious diseases, blood viscosity (BV) is affected by changes in hemoglobin concentrations and acute phase reactants. Inflammatory responses can lead to elevated plasma protein levels and further affect BV. This study aimed to investigate BV changes in patients with acute TF. A cross-sectional study was performed involving 55 patients with acute TF compared to 38 healthy controls. BV and inflammatory parameters were measured in both groups. TF patients showed reduced blood cells compared to healthy controls (p=0.001). Additionally, plasma total protein (

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Publication Date
Sat Jun 20 2020
Journal Name
Neuroquantology
Study of Charge Flow Coefficient Au Metal with a - NPD Molecule Dye
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The coefficient of charge transfer at heterogeneous devices of Au metal with a well-known dyeis investigations using quantum model.Four different solvent are used to estimation the effective transition energy. The potential barrier at interface of Au and dye has been determined using effective transition energy and difference between the Fermi energy of Au metal and ionization energy of dye. A possible transfer mechanism cross the potential barrier dyeand coupling strength interaction between the electronic levels in systems of Au and is discussed.Differentdata of effective transition energy and potential barrier calculations suggest that solvent is more suitable to binds Au with dye.

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