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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
Sat Mar 31 2018
Journal Name
Journal Of Engineering
Potential of Microalgae Cultivation in Dairy Wastewater as a Step in Low-Cost Biofuel Production
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The present study addresses adopting the organic and nutritious materials in dairy wastewater as media for cultivation of microalgae, which represent an important source of renewable energy. This study was carried out through cultivation of three types of microalgae; Chlorella sp., Synechococcus, and Anabaena. The results shows the success the cultivation of the Synechococcus and  Chlorella Sp, while the Anabaena microalgae were in low-growth level. The highest growth was in the Synechococcus farm, followed by Chlorella and Anabaena. However, the growth of Synechococcus required 10 days to achieve this increase that re

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Publication Date
Tue Jun 30 2015
Journal Name
Al-kindy College Medical Journal
Serum anti-Mullerian hormone level as a marker of polycystic ovarian syndrome in Iraqi women
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Background: Polycystic ovarian syndrome is one of the common gynaecological diseases encountered nowadays in the gynaecological clinic. Many criteria and diagnostic test had been evolved to be used with different classifications methods.Objectives: The present study aimed to measure the anti-mullerian hormone levels in serum of the women with Polycystic Ovary Syndrome and to test the possibility that if it can be used as a marker for diagnosis of polycystic ovary syndrome patients.Methods: A cross sectional study that had been conductedat Kamal AL-Samaraee Hospital, AL-Suwayrah Hospital andAl-Elwiya Maternity Teaching Hospital during the periodfrom July, 1st, 2013 – Jan. 1st, 2014. Where forty women withPolycystic ovarian syndrome (wit

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Publication Date
Mon Feb 04 2019
Journal Name
Journal Of The College Of Education For Women
The Islamic Terms in Moufdi Zakaria’s Poems : A Lexicographic and Semantic Study
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This study seeks to examine the language context of the prominent Revolution’s poet, Moufdi Zakaria, in his anthology “ The Algerian Odyssey " )إلياذة الجزائر( in which he makes use of the Coranic terms explicitly and implicitly. Besides, it seeks to explore the content of his terms from a lexicographic and semantic point of view in their Islamic and human dimensions

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Publication Date
Sun Mar 01 2020
Journal Name
مجلة البحوث والدراسات الإسلامية
Religious and Psychological guidance in the Qur’an and Sunnah, a descriptive study
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God saw his servants with truth and light, and made him easy for them, and he commanded those who help them, including a counselor, guide and preacher, so if a Muslim sees deficiencies or defects, he must help him to reform and refine it. That it was in the hands of the prophets, God Almighty created the human being together straight, then melted on those scholars and researchers in all religions on psychological counseling and religious sychotherapy, stressing the importance of religious values in the process of understanding man in the process of psychotherapy and in controlling human behavior. A lot of research and studies have been published. I dealt with the religious approach in the process of treating mental disorders and the aim of

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Publication Date
Thu Mar 19 2015
Journal Name
Al-academy
Ideology and Film : a study in the expressive requirement: عمار هادي العرادي
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Film and literature exchanges it’s influences since the early beginning of the motion pictures appearance .it was a phenomenon in other genres such as theatre ,short stories and novels .the film used out of this interaction with literature the content , themes and subjects whish were more attached to the society. based on that , the film gains it’s successes and wide spread of influences on it’s audiences who became more familiar with the motion picture style.Astrok , the French film critic wrote about “Camera the pain “ and called it as the a way of writing in the future .he was talking about the future’s role of the film .It is the importance of the film in the creation and documenting the life and its various fields.Becaus

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Publication Date
Wed Mar 13 2024
Journal Name
Al-rafidain Journal Of Medical Sciences ( Issn 2789-3219 )
Dispensing of Antimicrobial Agents Without a Prescription in Iraq: A Call for Upholding the Legislations to Change Long-Standing Practices
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Background: Antimicrobial prescribing patterns have an important role in the emergence of resistance, and community pharmacists have a substantial influence on this issue. Objective: To assess community pharmacists' behaviors and attitudes toward antimicrobial dispensing, determine their proportions and categories, and examine the underlying rationales for this practice. Methods: A descriptive cross-sectional survey of community pharmacists in Iraq was conducted from June to August 2023, using a self-administered validated questionnaire. The attitudes, practices, and motivations driving the distribution of antimicrobials without a prescription (AWP) were explored in three areas. Results: A sizable proportion (61.6%) of respondents rejected

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Publication Date
Sat Nov 22 2025
Journal Name
Journal Of Baghdad College Of Dentistry
A Comparison between the Horizontal Condylar and Bennett Angles of Iraqi Full Mouth Rehabilitation Patients by Using Two Different Articulator Systems (An In-Vivo Study)
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Background: Errors of horizontal condylar inclinations and Bennett angles had largely affected the articulation of teeth and the pathways of cusps. The aim of this study was to estimate and compare between the horizontal condylar (protrusive) angles and Bennett angles of full mouth rehabilitation patients using two different articulator systems. Materials and Methods: Protrusive angles and Bennett angles of 50 adult males and females Iraqi TMD-free full mouth rehabilitation patients were estimated by using two different articulator systems. Arbitrary hinge axis location followed by protrusive angles and Bennett angles, estimation was done by a semiadjustable articulator system. A fully adjustable articulator system was utilized to locate th

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Publication Date
Wed Dec 29 2021
Journal Name
Al-khwarizmi Engineering Journal
Comparison of Prediction Programs for Short Wave Circuit Link from Iraq to Test points on Both Earth Hemispheres during Solar Minimum
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This paper compare  the accurecy of HF propagation  prediction programs for  HF circuits links between Iraq and  different points world wide  during August 2018 when  solar cycle 24 (start 2009 end 2020) is at minimun activity and also find out the best communication mode  used. The prediction   programs like Voice of America Coverage Analysis Program (VOACAP) and ITU Recommendation RS 533 (REC533 )  had been used to generat HF circuit link  parameters like Maximum Usable Frequency ( MUF) and Frequency of Transsmision (FOT) .Depending  on the predicted parameters (data)  , real radio contacts had been done using a radio transceiver from Icom  model IC 7100 with 100W RF

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Publication Date
Fri Jan 01 2010
Journal Name
Conference Proceedings
Assessing the accuracy of 'crowdsourced' data and its integration with official spatial data sets
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Publication Date
Tue Oct 01 2019
Journal Name
Biochem. Cell. Arch
MORPHOLOGICAL COMPARATIVE STUDY OF THE STOMACH IN THE FELIS CATUS (DOMESTIC CAT) AND SCIURUS CAROLINESIS (EASTERN GRAY SQURRIEL)
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