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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 Apr 04 2022
Journal Name
Journal Of Educational And Psychological Researches
Towards a proposed conception of the role of the professional practice specialist for social work In the field of social care for corona patients (A field study at the Iraqi Ministry of Social Affairs)
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This study aimed to identidy the role of a professional social worker practice specialist in the field of social care for Corona patients, in light of some demographic variables such as (gender, marital status, economic status,), through a field study at the Iraqi Ministry of Social Affairs. A random sample of (50) social workers in the Iraqi Ministry of Social Affairs in various places affiliated with the ministry was chosen. a questionnaire developed by the researcher about the role of the social worker in the field of social care for Corona patients was administered to the study sample to collect the needed data. The results showed that there is a positive statistically significant correlation relationship at the level (0.01) between

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Publication Date
Wed Jul 02 2025
Journal Name
Journal Of Baghdad College Of Dentistry
Dental arches dimensions, forms and its association to facial types in a sample of Iraqi adults with skeletal and dental class II-division 1 and class III malocclusion(A cross sectional study)
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Background: The association between facial types and dental arches forms has considerable implications in orthodontic diagnosis and treatment planning. The aim was to establish the maxillary and mandibular dental arches width and length in skeletal and dental class II division 1 and class III malocclusion groups, find out the most frequent dental arch form and facial type and the association between them and to check the gender differences. Materials and Methods: Frontal and lateral facial photographs and maxillary and mandibular occlussal photographs for 90 iraqi subjects with age 18-25 years old (45 males and 45 females) divided equally into three groups, the 1st group with class II division 1malocclusion (overjet more than 3mm but less t

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Publication Date
Sun Jun 07 2009
Journal Name
Baghdad Science Journal
Use of Nicotiana tobaccum extractions as a molluscicide to the snail of Bulinus truncates
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Nicotiana tobaccum L (Solanacea) extracts are used as a mollusciede to the snail Bulinus truncatus the intermediate host of urinary Schistosomiasis. LC50 of the extracts to the snail with 24 hour was 3.27 ml/l? 48 hour was 3.33 ml/l? 72 hour was 2.67 ml/l and 96 hour was 2.28ml/l. This study showed the ability to use the leaf extracts in the control of this type of snail.

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Publication Date
Thu Jan 01 2009
Journal Name
Iraqi Journal Of Science, Supplement 0f 2009
THE RELATIVE QUANTUM EFFICIENCY OF ANTHRACENE SOLUTION AS A FUNCTION OF LIGHT EXPOSURE DURATION
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Abstract In this paper the effect of light exposure duration on Anthracene solution in chloroform is studied. It is found that: the Anthracene solution change its color when it is exposed to light, and that its relative quantum efficiency, Φ, decreases as the light exposure duration, t, increases and this govern by following empirical equation:- Φ = 0.7918-0.0762 In (t)

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Publication Date
Sat Oct 01 2022
Journal Name
Al–bahith Al–a'alami
HISTORY AND MODERNITY OF POETRY AS : A Reference Of The Modern Poem In Iraq
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One of the most important intellectual issues, which receive attention is the issue of modernity, it has occupied the scholars of all time. However, modern poetry used to have special care in Iraq and in the Arab countries .. it is not strange that the concept of modernity is linked to history .. or having history as the most important dimension of its dimensions .. because Arab poetry is historical and it is moving into an area of ​​the past that is still active in terms of language and literary image .. When some poets found that changing and modernizing poetry became a necessity of evolution, and one of the fundamentals of modernization, the cultural impact did not respond to the desire of poets, and their impulse in modern poetry

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Publication Date
Sun Jan 30 2022
Journal Name
Gsc Biological And Pharmaceutical Sciences
Comparative anatomical study for fruits of some species of Bunium L. (Umbelliferae) in Iraq
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Bunium is one of the interested genus that grow in different region of Iraq, it is within the family Umbelliferae (Apiaceae), and the species within this family have a considerable fruit characteristics. The species that were chosen in this study are: B. brachyactis (Post) H. Wolff, B. caroides (Boiss.) Hausskn. Ex Bornm., B. chaerophylloides (Regel& Schmalh.) Drude, B. rectangulum Boiss. & Hausskn., B. verruculosum C.C.Towns. and B. avromanum (Boiss.& Hausskn) Drude., the study found that the fruits of these species have 5 protrusions different in size but all have the same number of vittae, but some are semiler in size and some are not, the number of vascular element are varied between these species, anatomical charact

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Publication Date
Wed Feb 01 2017
Journal Name
Journal Of Economics And Administrative Sciences
The added value of the knowledge assets using a scale (VAIC) in a sample of the industrial sector companies
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The sustainable competitive advantage for organizations is one of the requirements for value creation, which centered on the possession of scarce resources that achieve maximum flows to invest in intellectual capital, if what has been interest in them, measured and employed the way properly and style, so I figured the need for new technologies to enable organizations to measure the intellectual and physical assets and to assess its performance accordingly, so it sheds search light on the measurement of the added value of existing knowledge using the standard value-added factor is the intellectual (value added intellectual coefficient) (VAIC) and to develop a set of assumptions about the extent of the difference between the sample

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Publication Date
Fri Sep 30 2022
Journal Name
College Of Islamic Sciences
Style ''Affirmative say'' in the holy Quran Ibn Ashour's interpretation is a model
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Abstract

This study talks about a wonderful Qur'anic style. relates to one of the methods used in it. And it's the rhetorical style:  ''Affirmative say''. It is useful in arguing with the opponent, nullifying his reasoning, and proving the opposite meaning of the opponent. The study will be conducted from a Qur'anic perspective based on the study of examples of it, and partly in interpretive treatment through the book of editing and enlightenment of Taher Ibn Ashour, known for his art in matters of rhetoric and methods of controversy. This is with the rooting of this issue, and the relationship of industrial sciences to it as a Qur'anic style.

Keywords: ''Affirmative say, style, Qur'anic rhetoric, Arabic rhetoric, Co

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Publication Date
Wed Apr 20 2011
Journal Name
Journal Of Al-qadisiyah For Computer Science And Mathematics
Chaos in a harvested prey-predator model with infectious disease in the prey
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A harvested prey-predator model with infectious disease in preyis investigated. It is assumed that the predator feeds on the infected prey only according to Holling type-II functional response. The existence, uniqueness and boundedness of the solution of the model are investigated. The local stability analysis of the harvested prey-predator model is carried out. The necessary and sufficient conditions for the persistence of the model are also obtained. Finally, the global dynamics of this model is investigated analytically as well as numerically. It is observed that, the model have different types of dynamical behaviors including chaos.

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Publication Date
Mon Oct 01 2018
Journal Name
Al–bahith Al–a'alami
Electronic media and social issues in Algeria The podcast technique is a model
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This study we have made a subject of fanny podcast in electronic media, as a new way to express different issues by the public, This study focuses started on how to address social issues in Alegria by ANAS TINA vidéo on the youtube network , you are to know the trends of young amateur about the various issues dealt with as well as the most important methods used to convince browsers.
The researcher used the survey method based on studying 10 episodes videos of blogger ANAS TINA.
The result of the study found that the most important issues are the abduction of children, teaching in Algeria; women in Algeria, The negative aspects of the issues addressed have been established in order to direct public opinion and awareness of ph

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