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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 Jun 20 2025
Journal Name
Bulletin Of The Iraq Natural History Museum
A SURVEY OF GASTROPODS IN THE GREENHOUSES OF IRAQ
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The humid and warm conditions in greenhouses provide an excellent environment for pests’ living conditions, and therefore, they provide ideal medium for alien introductions. Molluscs are among the most significant pests that infest plastic covered greenhouses. To identify and report their mollusc species, 23 greenhouses in Iraq were surveyed between March 2023 and April 2024. Of these, 11 were found to be infested with snails. A total of 158 specimens were collected and morphologically identified to seven species: Monacha obstructa (L. Pfeiffer, 1842), Eobania vermiculata (O.F. Müller, 1774), Xeropicta krynickii (Krynicki, 1833), Rumina decollata (Linnaeus, 1758), Polygyra cereolus (Megerle Von Mühlfeld, 1818), Cochlicella barba

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Publication Date
Thu Dec 15 2022
Journal Name
Arab World English Journal
Investigating Teachers of English Knowledge and Awareness of Dyslexia: A case study in Primary Iraqi Schools
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Dyslexia is a learning disability in which people face difficulty reading though they are intelligent and have motivation for reading. Therefore; it impacts the portion of the brain responsible for processing language. Such a condition compromises the learning efficiency of the affected person, which generally gets unnoticed. Even affected children are unaware of their state. The study investigates the knowledge and awareness of dyslexia among teachers of English in Iraqi primary schools. this study has three objectives: (i) To investigate the amount of awareness and knowledge among the primary school teachers of English in Baghdad City about dyslexia.; (ii) To examine how English teachers’ awareness of dyslexia is affected by the

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Publication Date
Mon Nov 24 2025
Journal Name
Al–bahith Al–a'alami
Students and Watching Specialized Satellite Channels (Applied Study on a Sample of University of Baghdad’s Students
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This research is one of the public research aimed at identifying the communication habits and the implications of the content on the communication process, especially as the audience of specialized media is often characterized by effectiveness, depth and active in tracking the media message and interaction with its content. It means such audience is a positive, very active, dynamic, and very alert audience driven by his interests and psychological needs to watch specific programs meet his desires.

This satisfaction can only be achieved through the use of specialized media capable of producing programs that will communicate and interact between the ideas you present and this audience.

The phenomenon of specialized satellit

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Publication Date
Fri Jan 01 2021
Journal Name
Journal Of Stomatology
Association of self-reported symptoms of xerostomia with vaping and cigarette smoking: a cross-sectional study
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Publication Date
Mon Aug 21 2023
Journal Name
Sport Tk-revista Euroamericana De Ciencias Del Deporte
Determining the grades and standard levels of some mental skills as an indicator for the selection of young volleyball players
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ABSTRACT Purpose: The determination of standard scores and levels for some mental skills by researchers is of great importance, especially if it matches the target research sample, Method: as the researchers used the descriptive approach in the survey method, and the researchers chose the sample of youth players for clubs for the season (2022-2021), numbering (127) players, and the researchers identified the scale and procedures and applied it to the research sample, Results: obtained the results that were processed, extracted grades and standard levels, and then interpreted them and obtained conclusions, Conclusion: the most important of which are: The standard levels of mental skills reached the results of the sample studied within the

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Publication Date
Mon Nov 24 2025
Journal Name
Journal Of Baghdad College Of Dentistry
Periodontal health status and salivary enzymes level in smokers and non-smokers (comparative, cross sectional study)
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Background: Smoking is considering a major risk factor for development and progression of periodontal disease. Investigations regarding the association between smoking and periodontal disease have consistently demonstrated negative periodontal effects and greater probabilities of established periodontal disease among smokers in comparison with non smokers. The purpose of this study was to evaluate the effects of smoking on periodontal health status and on the salivary levels of alkaline phosphatase (ALP), lactate dehydrogenase (LDH) and creatine kinase (CK), and to correlate the clinical parameters of periodontal health with the biochemical findings in smokers and non-smokers. Materials and methods: Unstimulated saliva sample was collected

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Publication Date
Wed Aug 30 2023
Journal Name
Al-kindy College Medical Journal
Comparative Study between RIPASA Scoring System and ALVARADO Scoring System in Diagnosing Acute Appendicitis in Adults
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Background: Acute appendicitis is regarded as one of the most common inflammation that needs surgical intervention. Different scoring systems have been used for diagnosing of acute appendicitis. ALVARADO score is one of the most widely used score in diagnosing of acute appendicitis, but the accuracy of the latter is insufficiently low in Middle-East patients. Thus a new scoring system called RIPASA score has been designed for diagnosing of acute appendicitis in those patients. The aim of this study is to use RIPASA score and compare its result with ALVARADO score in diagnosing of acute appendicitis.

Subjects and Methods: The study includes 200 patients with symptoms and signs of

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Publication Date
Sun Aug 30 2020
Journal Name
Journal Of Economics And Administrative Sciences
Creative thinking and its impact on reengineering hotel service )Comparative field study in premium class hotels(
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The research seeks to identify the dimensions of creative thinking and its impact on the re-engineering of hotel service operations by analyzing the correlation and impact between research variables as well as comparing the research sample The importance of the research comes from the need to motivate managers the importance of creative thinking among workers in the researched hotels because it is an essential part in the re-engineering of hotel services. To achieve this a questionnaire was designed containing (33) items that include the independent research variables (creative thinking) and the accredited (re-engineering the hotel service) and distributed to a sample of (50) individuals represented by (Commissioner Director, Dep

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Publication Date
Wed Aug 01 2018
Journal Name
Journal Of Economics And Administrative Sciences
Adoption of multi – model Assignment Fuzzy to find Optimizing for the use of internet line in the Ministry of Science and Technlogy
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We have provided in this research model multi assignment  with  fuzzy function goal has been to build programming model is correct Integer Programming fogging  after removing the case from the objective function data and convert it to real data .Pascal triangular graded mean using Pascal way to the center of the triangular.

The data processing to get rid of the case fogging which is surrounded by using an Excel 2007 either model multi assignment  has been used program LNDO to reach the optimal solution, which represents less than what can be from time to accomplish a number of tasks by the number of employees on the specific amount of the Internet, also included a search on some of the

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Publication Date
Tue Apr 01 2025
Journal Name
Iop Conference Series: Earth And Environmental Science
Molecular Detection and Antiserum Preparation of Begomoviruses Infecting Zucchini Squash in Iraq
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Abstract<p>Begomoviruses infecting zucchini squash were investigated. Leaf samples were collected from zucchini squash growing areas in Baghdad (Jhadryaa and Yusufiyah), Babylon (Jibela and Mahmudiyah) and Diyala (Khan Bani Saad) Provinces. Samples were screened for the presence of begomoviruses using polymerase chain reaction (PCR) and Deng genus specific primers. Sixteen out of 40 samples were begomovirus positive. Sequence analysis confirmed the detection of Tomato leaf curl Palampur virus (TLCPALV) <italic>Begomovirus solanumpalampurense</italic>, Squash leaf curl virus (SLCuV) <italic>B. cucurbitapeponis</italic> and Tomato yellow leaf curl virus (TYLCV) <italic>B. </italic></p> ... Show More
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