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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 Mar 31 2017
Journal Name
Iraqi Journal Of Pharmaceutical Sciences ( P-issn 1683 - 3597 E-issn 2521 - 3512)
A Study of the Furocoumarin Derivative of Ruta Chalepensis L. (Rutaceae)
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  The content of Furocoumarin derivatives (Psoralens) of Ruta Chalepensis L. (Whole plant) was studied by simple extraction with petroleum ether (b.p. 60-80Co). The results indicated that the plant contains a total of about (0.015%).

       Investigation of these compounds by thin layer chromatography (TLC) revealed the presence of at least four compounds of which methoxsalen (8-methoxypsoralen) was isolated.     It was identified and authenticated with a standard by spectral method, IR, NMR, Mass spectra and HPLC.This plant could be considered as a good source for supplying this compound, which is widely used in dermatological preparations.

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Publication Date
Fri Jul 15 2022
Journal Name
Bmc Health Services Research
Design and evaluation of a new mobile application to improve the management of minor ailments: a pilot study
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Abstract<sec> <title>Background

Seeking pharmacist advice about minor ailments is a common practice among Iraqi patients because such advice is free and quick. Unfortunately, the assessment and management of minor ailments by Iraqi pharmacists were inappropriate. Therefore, this study aimed to develop a model for a mobile application that can assist community pharmacists in the diagnosis and management of minor ailments.

Methods

The scientific content of the application was based on the information in the symptoms in the pharmacy and British Nati

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Publication Date
Sat Apr 02 2022
Journal Name
Journal Of Accounting And Financial Studies ( Jafs )
The Role of Artificial Intelligence in achieving Ambidextrous Performance A case study in a sample of private banks
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The research aims to shed light on the role of artificial intelligence in achieving Ambidexterity performance, as banks work to take advantage of modern technologies, artificial intelligence is an innovation that is expected to have a long-term impact, as well as banks can improve the quality of their services and analyze data to ensure that customers' future needs are understood. . The Bank of Baghdad and the Middle East Bank were chosen as a community for the study because they had a role in the economic development of the country as well as their active role in the banking market. A sample of department managers was highlighted in collecting data and extracting results based on the checklist, which is the main tool for the stu

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Publication Date
Sun Feb 10 2019
Journal Name
Journal Of The College Of Education For Women
Woman’s Identity Crisis in the Clash of Cultures: A Study of Betool Khedairi’s Novel: A Sky So close
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This paper is an attempt to clarify the impact of Postcolonialism, one of the most
challenging fields of study that has emerged in recent years, on representations of women in
once-colonised countries and in Western locations. It discusses the influence of cultural
differences on the status and identity of a woman who experience ‗multiculturalism‘. The
study is an analytical reading of a contemporary novel written by the Iraqi writer Betool Al-
Kudairi. The emphasis lies on the clash between two different cultures and traditions
represented by the British mother and the Iraqi father and its effect on the life and identity of
the protagonist. The main focus is on idea of ‗hybrid identity‘ and the absence of th

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Publication Date
Sat Mar 30 2013
Journal Name
College Of Islamic Sciences
The comparative approach (stabilizer) and the need for Arabic to it
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Linguistic research according to modern curricula:
   It is one of the important matters that occupy the ideas of those concerned with linguistic studies, whether Arabic or otherwise. Recent years have witnessed the advancement of this methodological approach, and books and studies in Arabic have been written on important, multifaceted issues, of grammatical and linguistic origins, and their balance with new developments and ideas attracted mostly from Western studies.
    The comparative approach - as they call it - is one of the modern approaches that is based on balancing a language with other sisters belonging to its family, to reach similarities and differences between them, and to know the c

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Publication Date
Sat Feb 01 2014
Journal Name
Journal Of Economics And Administrative Sciences
Strategic Human Resource Management Practices and their reflections for Organizational Performance Improvement A Survey Study of the views of a sample of Managers Baghdad Soft Drinks company/ Zafaraniya
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The aims of research is to identify the role of strategic human resource management Practices in organizational performance improvement in the Baghdad soft drinks company, as well as the implications of the results for both managers and practitioners.

In order to achieve the objectives of the research, the researcher designed questionnaire included (40) items to collect the initial data from the research sample consisting of (53) Single. In light of that has been collecting and analyzing data and test hypotheses using the statistical package for Social Sciences (SPSS21), and use a number of statistical methods to achieve the goal of the research, including the means, standard deviations and simple correla

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Publication Date
Thu Dec 30 2021
Journal Name
College Of Islamic Sciences
Controls Scanning on the slippers: a study fiqhiat Comparison
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Controls Scanning on the slippers a study fiqhiat Comparison

The subject of this research is an important topic, which is frequently repeated, and people need to know its wisdom, and has made it in front and the preface and three detectives, showed through discussion the meaning of the survey on the socks, its wisdom, its rules and conditions, and the duration of the survey on it, spoiled and reasoned and compared to the doctrinal doctrines, And the most correct statement of words I have concluded with a number of things, as follows:

  1. The need to ensure that the slippers are clean, visible and inwa

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Publication Date
Sun Sep 30 2012
Journal Name
College Of Islamic Sciences
He saw a linguistic study, in the Noble Qur’an
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In the name of God, praise be to God, and prayers and peace be upon the best of God’s creation, Muhammad bin Abdullah, and upon his family and companions, and from his family:
And after:
     He saw from verbs that transcend one effect if it is visual and to two effects if it is heart and this action has several strokes and it is an awareness of the sense and illusion and imagination and reason and in addition to that it has many meanings dealt with in the glossary books and as for what the verb included in the audio studies it is the explanation and deletion and slurring The heart of my place. As for what the grammatical studies included, it focuses on one or two effects according to its l

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Publication Date
Sun May 15 2016
Journal Name
Iraqi Journal Of Market Research And Consumer Protection
Population growth and the culture of consumption A field study in the city of Arbil.: Population growth and the culture of consumption A field study in the city of Arbil.
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research objectives to:
1. identify the social, economic and cultural factors affecting consumption.
2. detect the consumption culture among the population in the city of Erbil.
3. Identify the GATT consumer protection and rights.
The most important results:
1. that there is variation in the answers of respondents about keep up with modernity in the basic consumption (necessary), it swallowed the proportion of yes answers about keep up with modernity in food consumption (72%), and is an indication of growing consumer awareness of the individual in the side of nutrition. The clothing on the side of the proportion of yes answers amounted to (85%), in the health field note that the percentage of yes answers (83%), who are abr

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Publication Date
Sun Jan 01 2023
Journal Name
Journal Of Pakistan Association Of Dermatologists
The role of epigenetics in immunosuppression in patients with infectious diseases as a fascinating applied observation
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