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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 Jun 29 2025
Journal Name
Revista Iberoamericana De Psicología Del Ejercicio Y El Deporte, Issn 1886-8576, Vol. 16, Nº. 3, 2021
The effect of a rehabilitation program using a tens device for the treatment of pain and impaired mobility of the wrist and limbs joint in basketball players
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Autorías: Hadeer Idan Ghanim, Ishraq Mahmood. Localización: Revista iberoamericana de psicología del ejercicio y el deporte. Nº. 3, 2021. Artículo de Revista en Dialnet.

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Publication Date
Sun Dec 03 2017
Journal Name
Baghdad Science Journal
CFIA-Turbidimetric and Photometric Determination of Vitamin B9 (Folic acid) Using LEDs as a Source of Irradiation and Two Solar Cells as an Energy Transducer
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A specific, sensitive and simple method was used for the determination of: vitamin B9 (Folic acid) in pure and pharmaceutical formulations using continuous flow injection analysis. The method is based on formation of ion pair compound between folic acid and ammonium molybdate in an aqueous medium to obtain a gray precipitate complex, using homemade; Ayah-6SX1-ST-2D solar cell CFI Analyzer. Optimum parameters was studied to increase the sensitivity for developed method. The linear range for the calibration graph was 0.01-0.6 mMol.L-1 of vitamin B9 and LOD was 131.994 ng/sample with correlation coefficient ( r ) of 0.9810, RSD% was lower than 0.1%, (n=9) for the determination of vitamin B9 at concentration (0.07and 0.5) mMol.L-1 respectiv

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Publication Date
Sat Jan 01 2011
Journal Name
International Journal Of Data Analysis Techniques And Strategies
A class of efficient and modified testimators for the mean of normal distribution using complete data
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Publication Date
Mon Jul 04 2016
Journal Name
University Of Plymouth
‘History Engraved on his Shoulder’: A Comparative Study of the Influence of British First World War Poetry on Post 1980 Iraqi War Poetry "embargoed indefinitely"
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Abstract This study aims to compare British war poetry of the First World War with Iraqi poetry from the mid-20th century with special reference to Iraqi war poetry of the 1980’s Iraq-Iran War and the period that followed it. It will also investigate the influence of the designated British war poetry on the chosen body of Iraqi poetry. Through the comparison of sample poems the study presents, firstly, the direct influence of the British poetry of the Great War and its translation which formed the seeds of a more radical movement in Iraqi poetry during the 1980’s Iran/Iraq War and the period that followed it. The study also presents a comparison of the works of British and Iraqi civilian poets during and after the war time and their con

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Publication Date
Wed Oct 09 2019
Journal Name
Journal Of The College Of Education For Women
Naber and toning in the modern Arab poetry Mahmoud Darwish, a model
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Naber and toning in the modern Arab poetry Mahmoud Darwish, a model

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Publication Date
Mon Mar 07 2022
Journal Name
Journal Of Educational And Psychological Researches
Math Word Problems in Mathematics Books for the First Three Grads of the Basic Stage in Palestine (An analytical and Evaluative Study)
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This study aimed at revealing the degree of availability of standards of word problems in mathematics books for the first three grades of the basic stage in Palestine. For this purpose, the researcher prepared an analysis tool and a list of criteria consisting of two areas: linguistic formulation and mathematical content. Every area had seven items. The results of the study showed that the third-grade mathematics book has the highest degree of availability of the standards with 85.75%, and then came the second-grade mathematics book with 83.12%. Finally, the first-grade mathematics book came with 80.13%. In the light of the previous results, the researcher recommended to develop the language of word problems, to take into account their i

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Publication Date
Sat Dec 18 2021
Journal Name
Egyptian Journal Of Chemistry
Coumarin based-histone deactylace HADC inhibitors
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Coumarins have been recognized as anticancer competitors. HDACis are one of the interesting issues in the field of antitumor research. In order to achieve an increased anticancer efficacy, a series of hybrid compounds bearing coumarin scaffolds have been designed and synthesized as novel HDACis, In this review we present a series of novel HDAC inhibitors comprising coumarin as a core e of cap group of HDAC inhibitors that have been designed, synthesized and assessed for their enzyme inhibitory activity as well as antiproliferative activity. Most of them exhibited potent HDAC inhibitory activity and significant cytotoxicity

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Publication Date
Tue Jan 12 2021
Journal Name
Pollution Research
DETERMINATION OF ANILINE IN WASTEWATER BY CLOUDPOINT EXTRACTION FOLLOWED BY HPLC USING 8-HYDROXYQUINOLINE AS A DERIVATIZATION AGENT
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A procedure, depending on the derivatization and determination of aniline was depicted andvalidated in this study. 8-hydroxyquinoline (8-HQ) was used as the derivatizing agent for thedetermination of aniline. An optimization study was performed for the derivatization reaction, i.e.,the diazonium coupling reaction, the optimum parameters were as follows: 22 mM of hydrochloricacid, 54mM of sodium hydroxide, and 1.8mM of sodium nitrate. The optimization study of themethod of cloud point extraction (CPE) revealed that the extraction solvent was 0.5 ml of Triton X-100, the optimum temperature was 90 °C, and the incubation time was 25 min. The linearity,correlation coefficients, molar absorptivities, and limits of detection were improved using t

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Publication Date
Wed Nov 01 2023
Journal Name
Iraqi Journal Of Pharmaceutical Sciences ( P-issn 1683 - 3597 E-issn 2521 - 3512)
Preparation and characterization of Posaconazole as a Nano-micelles using d-α-Tocopheryl polyethylene glycol 1000 succinate (TPGS)
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It is important to note that Posaconazole (POCZ) is a newly developed extended-spectrum triazole that belongs to BCS class II and has a solubility of less than 1µg/ml. In patients with a weakened immune system, POCZ has been shown to be effective as an antifungal treatment for invasive infections caused by candida and aspergillus species. The nano-micelles technique can be used to increase POCZ solubility. In order to increase their apparent solubility in water, nano-micelles are made by combining macromolecules that self-assemble into ordered structures capable of entrapping hydrophobic drug molecules in the interior domain. Dispersed colloidal systems, of which nano-micelles are a subset, are a large and diverse group. Composed of a p

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Publication Date
Sun Mar 06 2022
Journal Name
Al–bahith Al–a'alami
DEPENDENCE OF MEDIA OFFICES ON THE CABINET'S WEBSITE AS A SOURCE OF INFORMATION
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     The research aimed to identify the extent to which the media offices in the ministries depend on the website of the Iraqi Council of Ministers as a source of information. Such goal includes a set of sub-goals: Knowing the reasons for media offices' reliance on the information provided by the Cabinet's website; and revealing the benefit derived from relying on the Cabinet's website.

The researcher used the survey method to screen and comprehend the extent to which the media offices in the ministries depend on the website of the Iraqi Council of Ministers as a source of information.

The mechanism of comprehensive account of the limits of research wa

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