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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
Wed Jan 01 2020
Journal Name
Materials Chemistry And Physics
Natural dye extracted from Areca catechu fruits as a new sensitiser for dye-sensitised solar cell fabrication: Optimisation using D-Optimal design
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Publication Date
Wed Feb 11 2026
Journal Name
Chemistryselect
Gelatin Nanoparticles as a Carrier for Acriflavine and Triethylenetetramine: Cytotoxicity and Antibacterial Activity
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ABSTRACT<p> Despite extensive investigation as biocompatible drug carriers, gelatin nanoparticles (GNPs) have not been thoroughly assessed for carrying chemically distinct cationic molecules such as acriflavine (ACF) and triethylenetetramine (TETA). In this study, we hypothesize that GNPs can effectively encapsulate ACF and TETA, forming stable delivery systems with distinct antibacterial and cytotoxic activities. ACF encapsulated in gelatin was prepared adapting desolvation technique. The procedure involved stirring of an aqueous solution of gelatin and ACF at room temperature, the pH was titrated to eight using NaOH followed by addition of ethanol. The resulting nanopart</p> ... Show More
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Publication Date
Fri Nov 09 2018
Journal Name
Iraqi National Journal Of Nursing Specialties
Promoting Clinical Breast Examination as A screening Tool for Breast Cancer in Iraq
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Breast cancer constitutes about one fourth of the registered cancer cases among the Iraqi population (1)
and it is the leading cause of death among Iraqi women (2)
. Each year more women are exposed to the vicious
ramifications of this disease which include death if left unmanaged or the negative sequels that they would
experience, cosmetically and psychologically, after exposure to radical mastectomy.
The World Health Organization (WHO) documented that early detection and screening, when coped
with adequate therapy, could offer a reduction in breast cancer mortality; displaying that the low survival rates
in less developed countries, including Iraq, is mainly attributed to the lack of early detection programs couple

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Publication Date
Tue Mar 28 2017
Journal Name
Iraqi Journal Of Pharmaceutical Sciences ( P-issn 1683 - 3597 E-issn 2521 - 3512)
Comparison between Rowatinex and Tamsulosin as a Medical Expulsion Therapy for Ureteral Stone
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The objective of this study is to evaluate the efficacy and safety of rowatinex and tamsulosin in the treatment of patients with ureteric stone.

Forty patients with ureteric stone ranged (4- 12) mm, were included in this study. They were randomized into two groups where the first group includes twenty patients treated with Rowatinex three times daily (Group 1), and the second group includes twenty patients treated with tamsulosin 0.4mg/day (Group 2). All patients were randomly assigned to receive the designed standard medical therapy for a maximum of 3 weeks.

Each group was given an antibiotic as prophylaxis and an injectable non-steroidal anti-inflammatory drug used on demand. At the outpatient clinic all subjects were a

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Publication Date
Sat Nov 01 2025
Journal Name
Journal Of Molecular Liquids
Chitosan salt as a dual-function agent for CO₂ sequestration and acidizing enhancement
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The utilization of carbon dioxide (CO₂) to enhance wellbore injectivity presents a cost-effective and sustainable strategy for mitigating greenhouse gas emissions while improving reservoir performance. This study introduces an environmentally friendly method employing a water-soluble chitosan salt (CS) that generates a carbonated-rich acid solution upon contact with dry CO₂ at 25 °C and 508 psi. CS solutions (100–2000 ppm) were prepared and evaluated for CO₂ uptake, acid generation, and rheological behavior. Results show that 1000 ppm achieves an optimal CO2 uptake (2612 mg/l), with moderate viscosity increase (from 1.52 to 3.37 cp), while higher concentrations exhibit a sharp rise due to polymer-like network formation. Core floodi

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Publication Date
Sun Dec 01 2013
Journal Name
Journal Of Economics And Administrative Sciences
Assess the Reality of the Process of Applying the strategic Innovation In Business organizations : A prospective Study of comparative analysis in anumber of business organizations the Iraqi Industrial
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Abstract :

      The research aims to Estimate the Strength of Strategic Innovation application in terms of application strength , and on the overall level in number of Iraqi Industrial business organizations . After wards determine whether their is differerences among those organizations in application process for the dimensions , and for the overall process .

      The Research revealed number of conclusions including that the process of strategic innovation is applied in a good Level , and demonstrates the desier of the industrial companies Leaders to Launch beyond the familiar products , and to provide new products that

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Publication Date
Sun Sep 27 2020
Journal Name
Journal Of The College Of Education For Women
Imagination and Emotional Impact by Constructional Methods:Al-Almohdeen’s (Believers’) Poetry in AhlAl-Bayt, (peace be upon them) as a Model
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The language that consists of only twenty-eight letters, but it is so broad that we are unable to understand it from all sides and this expansion is mainly caused by imagination, so Arab imagination, whose language goes in all directions And as it always responds to our ears, ancient critics divide imagination into holistic and partial But the language is not limited to these parts only. Do we wonder, where is the structural method of wishing, hope, questions and other methods of all this? In this paper, we try to show the importance of the method of writing in moving imagination in an interactive way, and what is related to human feelings in most, if not all, of its methods By studying the poetry of the believers in the Ahl al-Bayt, pea

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Publication Date
Sun Jan 02 2022
Journal Name
Journal Of The College Of Languages (jcl)
Ideological Polarization as a Deception Strategy in the Discourse of American Think Tanks: A Critical Discourse Analysis
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Deception is an inseparable facet of political discourse in attaining strategic political gains though compromising public opinion. However, the employment of discursive deception strategies by the policy-making institutions of think tanks has not received due attention in the literature. The current study aims at exploring how the ideologizing deception strategies are utilized by the conservative American think tank of the Washington Institute to reproduce socio-political realities and re-shape public opinion. To fulfill this task, van Dijk’s (2000) notion of ideological polarization which shows positive self-representation and negative other representation is adopted to conduct a critical discourse analysis of four Arabic texts relea

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Publication Date
Wed Jun 15 2022
Journal Name
Linguistics And Translation Studies
Metaphor as a method of forming the lexical meaning of a word (on the material of Russian and Arabic languages)
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The article aims to consider the concept of language metaphor in Russian and Arabic languages and the problem of metaphor functioning in language, since it is one of the most important figurative components of the structural organization of the text and an important means of reflecting the national culture of each people. and often in revealing the image of a metaphor one can feel the full flexibility of the language and its beauty.

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Publication Date
Wed Dec 01 2021
Journal Name
Journal Of Physics: Conference Series
Study of the matter density distributions of halo nuclei 6He and 16C using the binary cluster model
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The harmonic oscillator (HO) and Gaussian (GS) wave functions within the binary cluster model (BCM) have been employ to investigate the ground state neutron, proton and matter densities as well as the elastic form factors of two- neutron 6He and 16C halo nuclei. The long tail is a property that is clearly revealed in the density of the neutrons since it is found in halo orbits. The existence of a long tail in the neutron density distributions of 6He and 16C indicating that these nuclei have a neutron halo structure. Moreover, the matter rms radii and the reaction cross section (𝜎𝑅 ) of these nuclei have been calculated using the Glauber model.

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