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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 Feb 08 2019
Journal Name
Journal Of The College Of Education For Women
Problematic intervention in the new international order and its impact on international relations - the U.S. role a model
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Intervention in International Relations from the concepts that are still highly
controversial among those he considers a breach of international law and the UN Charter and
in violation of the rule , and those who felt that the need provided, however, that this is linked
motives humanity recognized by the international community , because the international
variables proved the inadequacy of the principle of non-interference and the principle of
sovereignty as the traditional variables international , and therefore most of the international
practice came a bus with many of the behaviors that reflect a decline in its entirety to these
principles , and became adapt these principles with international reality is too compl

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Publication Date
Fri Sep 21 2012
Journal Name
Open Journal Of Obstetrics And Gynecology
Evaluation of thalamus echogenicity by ultrasound as a marker of fetal lung maturity
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Publication Date
Wed Dec 01 2021
Journal Name
Journal Of Economics And Administrative Sciences
The Effect of Using Information and Communication Technology to Improving the Quality of Blended Learning Elements’, a Survey Study at the Technical College of Management /Baghdad
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 The research has been based on two main variables (information and communication technology) and the quality of blended education (physical and electronic), aiming to reveal the relationship between four dimensions (physical devices, software, databases, communication networks) and the elements of education represented by (the teacher, the student, the teaching process, curriculum).  The methodology and post-analysis-based research were conducted at the Technical College of Management / Baghdad through polling the opinions of a random sample that included (80) teachers out of (86) and the number of students (276) representing a random sample from all departments of the college (for the morning study) out of (3500) stud

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Publication Date
Fri Sep 30 2022
Journal Name
Modern Sport
A historical study of the Iraqi national team’s participation in the blind men’s goalball in the Asian Championships for the period (2014-2022)
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من الاهمية دراسة التاريخ كونه يمدنا بحلول للمشكلات المعاصرة في ضوء خبرات الماضي، ودراسة سلبيات وايجابيات هذه الحلول، وانطلاقا من مبدأ أن ذوي الإعاقة البصرية طاقة بشرية لابد من استثمارها بما يخدم تقدم وازدهار المجتمع، فمن الأهمية تسليط الضوء على هذه الفئة والإسهام بنقل صورة مشرفة عنها، قد تكون دافعا للآخرين ممن اوقفهم انطفاء شعاع النور والبصيرة عن اكمال حياتهم لشرارة امل تعيد لهم شغفهم في الحياة، وته

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Publication Date
Tue Dec 15 2020
Journal Name
Al-academy
Dramatic Construction in Quranic Text Surah Taha – A model: جبار خماط حسن
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There are many varied studies that dealt with the dramatic construction, especially books and studies that addressed drama in its construction and the method of writing it, that no textbook or a general cultural content is void of tackling the dramatic text in its construction and how the dramatic action develops in it. Therefore, a question occurs to the mind about the feasibility of dealing with the dramatic construction in this time, where many contemporary studies of dramatology and its relation and the contemporary critical directions are accumulating. This question many have two realistic aspects, yet the novelty and originality that this research shows lie in addressing a refined linguistic text in its style and connotations, such

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Publication Date
Thu Aug 01 2019
Journal Name
Nanomedicine: Nanotechnology, Biology And Medicine
Listeria innocua Dps as a nanoplatform for bioluminescence based photodynamic therapy utilizing Gaussia princeps luciferase and zinc protoporphyrin IX
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Publication Date
Thu Dec 15 2022
Journal Name
Al-academy
The dramatic act and its transformations in the Iraqi theatrical show "Black Astronomy play as a sample"
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The subject of the act and its transformations in the presentation is of great importance at the level of study, analysis and interpretation, and through that the researcher adopted the following title (The Dramatic Act and Its Transformations in the Iraqi Theatrical Show). The play of Black Astronomy was chosen as a sample for analysis, and the aim of the research came in order to achieve a special knowledge of the extent of the transformation that occurred between the dramatic structure of the act and theatrical embodiment and its multiple elements of operation in the Iraqi theatrical shows. It was limited to the show of the Iraqi theater in the year (2020) and included the theoretical framework that accommodated three sections. As for

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Publication Date
Sun Dec 31 2023
Journal Name
International Journal For Humanities & Social Sciences (ijhs)
‘Ambivalence’ as a Concept in John Clare's Middle and Late Poetry
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        This paper signifies the contradictory point of view in John Clare’s poetry. Clare (1794-1864) is an English romantic poetry in the nineteenth century, who writes more than ten volumes about nature. So, this study highlights the concept of Psychoanalytic theory which is ‘ambivalence’ and how through this theory can interpret any literary text on the basis of utilizing psychoanalytic methods to literary texts in order to reveal the author's inner emotions such as motives, dreams, as well as wishes. Consequently, the concept of  ‘ambivalence’ has a lot in common with the human psyche and its struggles. Sometimes the reader finds the author/poet talking about something real or a notion with pleasant sentiments

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Publication Date
Mon Jul 25 2022
Journal Name
International Journal Of Health Sciences
Ca242 as a potential prognostic marker in colorectal cancer Iraqi patients
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Background: Colorectal cancer is the third most common cancer-related mortality worldwide, and its prevalence is increasing among many nations.  Aim of the study: Investigate the predictive value of carbohydrate antigen 242 (CA242) in comparison to the CEA biomarker and to estimate the significance of CA242 as prognosis maker in colorectal cancer patients. Methods: a case-control study with a total of 150 individuals, 100 patients (59 males, 41 females) and 50 healthy controls (26 males, 24 females). using an enzyme-linked immunosorbent (ELISA) to determine the serum levels of CA242 and CEA. The study was carried out at the gastroenterology consultation clinic of the oncology teaching hospital between November 2020 and February

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Publication Date
Sat Jan 01 2022
Journal Name
International Journal Of Research In Social Sciences & Humanities
COLLABORATIVE WRITING AS A MEANS IN DEVELOPING EFL LEARNERS’ WRITING PERFORMANCE
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Collaborative learning is a way that prepares students practically for real-world applications. Working together as teamwork to execute various writing skills is essential in most professions since it increases the level of experience. Thus, the current study aims to identify the role collaborative writing in developing students' level of performance in writing. It is qualitative in nature since the researcher depended on the extant literature in achieving the objective of the study. The researcher touched upon related theories that addressed Collaborative learning, categories, and problems .It concluded that collaborative writing increases the students’ self-confidence, self-esteem, creativity, and motivation through the interact

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