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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
Sun Mar 07 2010
Journal Name
Baghdad Science Journal
Serum ceruloplasmin ,copper and iron levels as a risk factors for coronary heart diseases(CHD)
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Ceruloplasmin (Cp) is one of the acute phase protein, in this review ,we studied the level of ceruloplasmin with copper (Cu) and iron in 90 patients with coronary heart diseas ( those patients are divided into three groups, whom are stable angina , unstable angina and myocardial infarction compared with 30 healthy volunteers) and the roles of them as diagnostic and prognostic tools.The diagnosis was attend by a clinical examination carried out by the consult medical staff in Ibn AL-Nafis hospital. The result: ceruloplasmin recorded a significantly(p<0.05)higher level in all patient groups compared with the control, so this result supports the hypothesis that a high serum ceruloplasmin level is a risk factor for coronary heart di

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Publication Date
Thu Jan 24 2019
Journal Name
Journal Of Education College Wasit University
“They’ve damaged your uniqueness”: Technology as a Source of Dystopia in Caryl Churchill’s A Number
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This study focuses on the impact of technology on creating a dystopian world as presented by the English playwright Caryl Churchill in her play A Number (2002). This dramatic work came as a reaction to the most crucial and valuable turning point in the scientific achievements of human engineering, namely, the cloning of the sheep called Dolly. Therefore, A Number is a play that presents an analytical stage for imagining the biotechnological and scientific future. This dramatic vignette captures the playwright’s fears towards the abnormal progress of technology and science and how far such technological progress affects human relationships and identity. It also portrays how technological progress results in the feeling of a lack of

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Publication Date
Mon Jan 01 2024
Journal Name
Journal Of Engineering
Evaluating the Moisture Susceptibility of Asphalt Mixtures Containing Aluminum Dross as a Filler
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One of the most essential components of asphalt pavements is the filler. It serves two purposes. First, this fine-grained material (diameter less than 0.075 mm) improves the cohesiveness of aggregate with bitumen. Second, produce a dense mixture by filling the voids between the particles. Aluminum dross (AD), which is a by-product of aluminum re-melting, is formed all over the world. This material causes damage to humans and the environment; stockpiling AD in landfills is not the best solution. This research studies the possibility of replacing part of the conventional filler with aluminum dross. Three percent of dross was used, 10, 20, and 30% by filler weight. The MarshallMix design method was adopted to obtain the op

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Publication Date
Fri Jun 01 2007
Journal Name
Journal Of The College Of Languages (jcl)
Old Age as a Motif In the Poetry of W.B. Yeats (1865-1939)
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In 1908 , the American poet Ezra Pound (1885-1972) , the central figure in the modern movement who was the driving force behind several movements , notably Imagism and Vorticism , met the Irish poet W. B. Yeats in London . Pound was employed as his secretary and the two soon became close friends . He found Yeats a realist, symbolist and a metaphysical poet with an uncanny power over words and regarded him the greatest living poet .The poetical style and the occult beliefs of the Irish poet drew the attention of the American Imagist .During the war, Pound and Yeats lived together at Stone Cottage in Sussex studying Japanese literature .Speaking of Yeats , T. S. Eliot described him as "one of those few whose history is the history of their

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Publication Date
Sun Dec 13 2020
Journal Name
Clinical And Experimental Dental Research
The efficacy of polyether‐ether‐ketone wire as a retainer following orthodontic treatment
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Abstract<sec><title>Objectives

To investigate the efficacy of polyether‐ether‐ketone (PEEK) wire as a fixed orthodontic retainer, by comparing its performance to other retainer wires and optimizing its adhesion to composite bonding materials.

Materials and methods

Retainer wires of 15 mm segments were used, PEEK wires were prepared in cylindrical form with 0.8 mm diameter, and had two surface treatments namely air‐abrasion and conditioning with adhesive system. Three different metallic retainer wires were used for comparison and three tests were performed; two tests measured debonding force and associated wire deflec

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Publication Date
Wed Jun 01 2022
Journal Name
Journal Of The College Of Languages (jcl)
The Existential Dilemma as a Philosophical Problem in The Beggar by Naguib Mahfouz
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     The Beggar (1965) is a story of isolation and depression which is written by the Egyptian novelist Naguib Mahfouz who is considered the father of Arabic Literature in the modern era. Specifically, he refers in his great novel called The Beggar that the man unable to achieve psychological revival after Nasser’s revolution, the man sacrificed his own job and his family for a desire that increases his feelings of alienation and depression which leads him to an emotional outcry against the indifferent. The main aim of the study highlights the concept of existential dilemma as a philosophical problem and personality crisis by the protagonist of The Beggar novel, Omer Al-Hamzawi who had acc

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Publication Date
Wed Aug 16 2017
Journal Name
Ibn Al-haitham Journal For Pure And Applied Sciences
Comparative study of CA19-9 levels as tumor marker in sera and tissues of breast, prostate and thyroid cancer patients
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Carbohydrate antigen 19-9 (CA 19-9) levels were measured in sera and tissues of 40 patients with breast cancer (01), 8 patients with prostate cancer (G2)and 12 patients with thyroid cancer (G3), by the enzyme­ linked immunosorbent assay (ELISA) technique.

The patients were admitted to Medical City Hospitals (Baghdad Teaching Hospital and Nursing Home Hospital). The sera were taken just before surgery, where the specimens were taken immediately after surgery and kept in saline solution at -20°C until the time of homogenizing process.

The results of CA 19-9 levels in sera were (16.309±7.143; 31.281±0.766;

11.5±0.707 U/ml respectively compared with serum CA 19-9 level of control group G4 which was 7.74

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Publication Date
Sun Oct 15 2023
Journal Name
Bionatura
Nesfatin-1 is a biomarker that plays a role in the inflammatory process of coronary artery diseases in Iraqi patients with non-alcoholic fatty liver disease.
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Amis: NAFLD is considered to be the most common cause of liver conditions worldwide. Also, it is a primary reason that leads to coronary artery diseases, limiting blood flow to the heart. Therefore, This study aimed to evaluate the serum level of Nesfatin-1 and its ability to indicate the prognosis of CAD in patients with NAFLD. Material & Methods: one-hundred eighty Individuals were enrolled in the study, including In both genders, blood was collected from each Individual and sent to the laboratory for biochemical tests. Findings: Data from the current study showed a significant increase in Nesfatin-1 in the CAD group and a significant decrease in Nesfatin-1 in the NAFLD group compared to the control group. In addition, there w

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Publication Date
Fri Oct 04 2024
Journal Name
Chemical Review And Letters
Newly designed 2-(aminomethyl)benzimidazole derivatives as possible tyrosine kinase inhibitors: synthesis, characterization, preliminary cytotoxic evaluation and in Silico studies
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Publication Date
Wed Apr 19 2017
Journal Name
Ibn Al-haitham Journal For Pure And Applied Sciences
A Study Mechanical Properties for Bark Fiber Reinforced Polyester Composit
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Bark fiber has high potential use for composite reinforcement in biocomposite material. The aim of this study is the mechanical properties of Bark fiber reinforced polester composite with varying fiber weight fraction (0% , 5% , 10% , 20%, 30% and 40%) hand lay-up technique which  was used to prepare the composite , specimens for tensile , flexural and impact test according to the ASTM D638 , ASTMD790 , and Iso-179. The over all results showed that  the composite is reinforced with  Bark fiber at weight (10%) higher mechanical properties , and the composite showed improved  mechanical (Flexural).

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