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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
Fri Nov 03 2023
Journal Name
Iraqi Journal Of Pharmaceutical Sciences( P-issn 1683 - 3597 E-issn 2521 - 3512)
Professional Challenges Facing Pharmacists Working at Public Hospitals in an Iraqi Province: A Qualitative Study
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In Iraq, because of the dramatic turnovers facing the country for three decades, pharmacists continue to experience significant professional challenges in both the public and private sectors. The present study aimed to explore the professional challenges and obstacles facing Iraqi pharmacists working in public hospitals. This qualitative study included face-to-face semi-structured interviews with open-ended questions with hospital pharmacists. The participants were selected purposefully (with ≥ 3 years of experience) to work at governmental hospitals in Karbala province between December 2022 and April 2023. The audio-recording interviews were scripted. Thematic analyses were used to generate themes and subthemes from the interview

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Publication Date
Sat Jul 01 2023
Journal Name
Journal Of Accounting And Financial Studies ( Jafs )
The impact of the financing structure on investment decisions : Applied research in a sample of commercial banks listed in the Iraq Stock Exchange for the period (2011-2020)
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               The research aims to shed light on the financing structure, which is one of the important pillars of financial management in the commercial banking sector, which enhances its financial position through financing its various investments, which is one of the pillars of the successful economy of the commercial banking sector. in which country. The contents of the research variables, which were represented by the independent variable, financing structure, the dependent variable, and investment decisions in commercial banks, which the researcher tried to address, as the research began with a basic variable that depends on diagnosing the impact of the financin

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Publication Date
Wed Jun 01 2016
Journal Name
Journal Of Economics And Administrative Sciences
Assessing the financial performance of the Chambers of the municipalities of Babylon , Karbala ,applied research comparative ((Search unsheathed))
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Abstract
             Shorten the research problem that there is no system or model to evaluate the financial performance of the departments of municipalities where it is not possible for a person or institution both to know or to know their success in terms of the financial work of failure and where it is now than those without assessing the financial performed, authorized to be and necessities FATF is the financial performance assessment, which is the work unfinished aspects without Hence the work came in this study to study and diagnose and analyze financial data in a sample of municipal departments in order to develop a model to assess the financ

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Publication Date
Thu Feb 01 2024
Journal Name
Journal Of Orthodontic Science
Presurgical management trends and nasoalveolar molding usage for infants with cleft lip and palate in the capital of a developing country
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BACKGROUNDS Nasoalveolar molding (NAM) application is among presurgical management (PSM) techniques used for infants with cleft lip and palate (CLP). It helps to approximate the palatal cleft and to reshape the nasoalveolar complex prior to primary lip repair. This study aimed to explore types of PSM and the dental speciality provision for infants with CLP in Baghdad. The status of NAM usage and surgeons’ perceptions toward NAM usage were assessed. MATERIALS AND METHODS This is a cross-sectional paper-based questionnaire study that collected responses of surgeons perform primary lip and nose repair regarding PSM. The questionnaire was distributed amongst public and private hospitals in Baghdad. Twenty surgeons were enrolled (only those su

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Publication Date
Mon Aug 08 2022
Journal Name
Archives Of Phytopathology And Plant Protection
First molecular confirmation of the fungus <i>Leveillula taurica</i> causing powdery mildew disease on sweet pepper in Iraq
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Publication Date
Thu Mar 17 2016
Journal Name
International Journal Of Computer Applications
Analysis of Wind Speed Data and Annual Energy Potential at Three locations in Iraq
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Publication Date
Tue Dec 20 2022
Journal Name
Bulletin Of The Iraq Natural History Museum (p-issn: 1017-8678 , E-issn: 2311-9799)
FIRST RECORD OF TWO DIPLECTANID MONOGENOIDS FROM THREE SPARID FISHES IN IRAQI MARINE WATERS
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Parasitological examination of gills of three species of sparid fishes in the territorial waters of Iraq was performed, two diplectanid monogenoids were isolated and described; Lamellodiscus indicus Tripathi, 1959 from both Haffara seabream Rhabdosargus haffara (Forsskål, 1775) and Goldline seabream R. sarba (Forsskål, 1775) and Protolamellodiscus senilobatus Kritsky, Jiménez-Ruiz and Sey, 2000 from King soldierbream Argyrops spinifer (Forsskål, 1775). The record of the parasites is considered new to the parasite fauna of Iraq. The redescription of L. indicus for the first time which is collected from a new distribution area (Arabian Gulf). R. haffara is considered a new host record .

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Publication Date
Sat Jan 01 2022
Journal Name
Journal Of Applied Biology &amp; Biotechnology
Field treatment of three wheat varieties with Trichoderma harzianum bioagent to control Anguina tritici
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Publication Date
Wed Mar 11 2026
Journal Name
Modern Sport
Design and standardization of two scoring tests for the initial selection of people with simple mental disabilities in five-a- Side Soccer
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The five-a- Side Soccer for simple mental disability is as interesting and caring as many other sporting events. Therefore, the researchers believe that their basic skills tests are compatible with then level of the tested individuals in terms of age and mental ability. As a means of selecting those who are qualified to practice this game in a simple way, the problem of research has been identified in the design and standardization of two scoring skills that belong to this category and are approved by the training staff during the initial selection process. The research community is determined by people with mental disabilities who belong to the governmental and private institutes and the Special Olympics Union in Baghdad and for the year 2

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Publication Date
Fri Oct 01 2021
Monitoring and controlling the speed and direction of a DC motor through FPGA and comparison of FPGA for speed and performance optimization
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<span lang="EN-US">We are living in the 21<sup>st</sup> century, an era of acquiring necessity in one click. As we, all know that technology is continuously reviving to stay ahead of advancements taking place in this world of making things easier for mankind. Technology has been putting his part in introducing different projects as we have used the field programmable gate arrays (FPGAs) development board of low cost and programmable logic done by the new evolvable cyclone software is optimized for specific energy based on Altera Cyclone II (EP2C5T144) through which we can control the speed of any electronic device or any Motor Control IP product targeted for the fan and pump. Altera Cyclone FPGAs’ is a board thro

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