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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
Thu Jun 29 2017
Journal Name
College Of Islamic Sciences
Qur'anic contextual integration of the end of heaven: (a study in scientific interpretation)
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In The Name of Allah Most Gracious Most Merciful

This is a study dedicated to explaining the conditions of the end of heaven, stage by stage; And to draw the final picture of it, through the facts of the Qur’an, and to make the contextual integration of the verses of the end of heaven, and their arrangement in an intentional arrangement, a path that guides us to knowing the integrated picture of it on the Day of Resurrection, according to scientific interpretation.

The importance and usefulness of the research lies in:

Extracting the order of the stages of the end of heaven, from its first state to its last, which came in separate verses of the Qur’an, each one of which was placed in a surah that was consistent w

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Publication Date
Tue Sep 29 2020
Journal Name
International Journal Of Innovation, Creativity And Change
A Pragma-Linguistic Study of Deontic Modals in the Language of International Contracts.
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Deontic modality expresses what is necessary or possible according to the norms of morality and laws of community. It is a cover term for those cases where modal auxiliaries used to express notions like ''obligation'', ''prohibition'' and, ''permission''. Deontic modals are basically performatives, having the ''so-be-it'' component of directives in that the speaker directs the behavior of the addressee to get things done. The present study identifies the use of deontic models in international contracts to prove that there are major pragmatic strategies employed in writing them. To achieve the aim of the study, a modified model of Danet’s (1980) and Trosborg’s (1995) in accordance to Searle (1969) is used to analyze 16 texts selected fro

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Publication Date
Thu Jan 04 2024
Journal Name
Journal Of Accounting And Financial Studies ( Jafs )
The role of financial technology in improving the financial performance of banks: A field study on a sample of private banks in Erbil governorate
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Abstract:

               Today, the financial and banking sector is witnessing a qualitative shift thanks to financial technology services, which provide their services to many individuals and companies in quick, easy and less expensive ways compared to traditional means. Financial technology is a new form of financial science that combines financial transactions and technological skills concerned with providing financial services and improving the work environment within Banking institutions, and financial technology provides many advantages such as lower transaction costs, instant payment, and saving more time and effort in conducting banking

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Publication Date
Thu Jan 04 2024
Journal Name
Journal Of Accounting And Financial Studies ( Jafs )
Using the Sherrod model in predicting financial failure in Iraqi private banks: an applied study in the Iraqi commercial and Iraqi Islamic banks
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Abstract:

              The phenomenon of financial failure is one of the phenomena that requires special attention and in-depth study due to its significant impact on various parties, whether they are internal or external and those who benefit from financial performance reports. With the increase in cases of bankruptcy and default facing companies and banks, interest has increased in understanding the reasons that led to this financial failure. This growing interest should be a reason to develop models and analytical methods that help in the early detection of this increasing phenomenon in recent year   . The research examines the use of

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Publication Date
Wed Sep 14 2016
Journal Name
Journal Of Baghdad College Of Dentistry
Comparison of Shear Bond Strength of Three Different Brackets Bonded on Zirconium Surfaces (In Vitro Study)
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Background: With the increased in the demands of adult orthodontics, the challenge of direct bonding to non-enamel surface (zirconium) had been increased. The present study was carried out to compare the shear bond strength of three different brackets (stainless steel, sapphire and composite) bonded to zirconium surface and study the mode of bond failure. Materials and methods: The sample was comprised of 30 models (8mm *6mm*1.5mm) of full contour zirconium veneers. They were divided into three groups according to the brackets type; all samples were treated first by sandblast with aluminum oxide particle 50 µm then coated by z-prime plus primer. A central incisor bracket of each group was bonded to the prepared zirconium surface with lig

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Publication Date
Sun Feb 10 2019
Journal Name
Iraqi Journal Of Physics
Experimental study for the properties of Fe3O4 dusty plasma using the air in vacuum chamber system
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In this work, we carried out an experimental study of thedusty
plasma by taking the dust material Fe3O4 with radius of the any grain
0.1μm - 0.5μm. In experiment we use air in the vacuum chamber
system under different low pressure (0.1-1) Torr. The results
illustrated that the present of dust particles in the air plasma did not
effect on Paschen minimum which is 0.5 without dust and with Fe3O4
dusty grains.
The effect of Fe3O4 dust particles on plasma parameters can be
notice in direct current system in glow discharge region. The plasma
parameters which were studied in this work represent plasma
potential, floating potential,electron saturation current, temperatu

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Publication Date
Sun Oct 01 2023
Journal Name
Journal Of Medicine And Life
Evaluating the effect of ursodeoxycholic acid (UDCA) in comparison with dexamethasone and diclofenac in a rat model of rheumatoid arthritis
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Publication Date
Sat Jul 01 2023
Journal Name
International Journal Of Research In Management
The role of network marketing for the Iraqi cement company in improving entrepreneurial behavior (An exploratory study of the opinions of a sample of company leaders)
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Publication Date
Mon Feb 01 2016
Journal Name
Journal Of Engineering
Deterioration Model for Sewer Network Asset Management in Baghdad City (case study Zeppelin line)
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Asset management involves efficient planning of economic and technical performance characteristics of infrastructure systems. Managing a sewer network requires various types of activities so the network can be able to achieve a certain level of performance. During the lifetime of the network various components will start to deteriorate leading to bad performance and can damage the infrastructure. The main objective of this research is to develop deterioration models to provide an assessment tool for determining the serviceability of the sewer networks in Baghdad city the Zeppelin line was selected as a case study, as well as to give top management authorities the appropriate decision making. Different modeling techniques

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Publication Date
Sun Sep 07 2008
Journal Name
Baghdad Science Journal
Corrosion Inhibition of Al-Si-Cu Alloy in the Basic Media by UsingSix Inhibitors at Four Temperatures
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The research involved attempt to inhibit the corrosion of Al-Si-Cu alloy in 2.5x10-3 mol.dm-3 NaOH solution (pH=11.4) by addition of six different inhibitors with three concentrations (1x10-3, 1x10-2, and 0.1 mol.dm-3). These inhibitors include three organic materials (sodium acetate, sodium benzoate, and sodium oxalate) and three inorganic materials (sodium chromate, disodium phosphate, and sodium sulphate). The data that concerning polarization behaviour are calculates which include the corrosion potential (Ecorr) and current density (icorr), cathodic and anodic Tafel slopes (bc & ba), and polarization resistance (Rp). Protection efficiency (P%) and activation energy (Ea) values were calculated for inhibition by the six inhibitors. The

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