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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 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
Fri Mar 31 2017
Journal Name
Al-khwarizmi Engineering Journal
Design of Nonlinear PID Neural Controller for the Speed Control of a Permanent Magnet DC Motor Model based on Optimization Algorithm
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In this paper, the speed control of the real DC motor is experimentally investigated using nonlinear PID neural network controller. As a simple and fast tuning algorithm, two optimization techniques are used; trial and error method and particle swarm optimization PSO algorithm in order to tune the nonlinear PID neural controller's parameters and to find best speed response of the DC motor. To save time in the real system, a Matlab simulation package is used to carry out these algorithms to tune and find the best values of the nonlinear PID parameters. Then these parameters are used in the designed real time nonlinear PID controller system based on LabVIEW package. Simulation and experimental results are compared with each other and showe

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Publication Date
Sat Sep 30 2017
Journal Name
College Of Islamic Sciences
The ignorant poem and the body language: (The sieve of the Sikkhar sieve is a model)
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This study is marked by: The ignorant poem and body language
 Its main objective is to reveal the manifestations of this language in the text mentioned, and accordingly, the sieve poem has been read semantic (semantic) and hermeneutic, revealing the poet's ability to employ symbols and signals (body language) in the poem chosen for this purpose; The existence of such language in pre-Islamic poetry. After a long reflection and reading, the signs and symbols of the physical movement of the body, and its feminine and aesthetic manifestations were identified, and this was achieved through the use of modern critical methodologies that directly affect this language. The study consisted of an introduction and three topics, followed by t

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Publication Date
Fri Mar 01 2024
Journal Name
Baghdad Science Journal
Deep Learning Techniques in the Cancer-Related Medical Domain: A Transfer Deep Learning Ensemble Model for Lung Cancer Prediction
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Problem: Cancer is regarded as one of the world's deadliest diseases. Machine learning and its new branch (deep learning) algorithms can facilitate the way of dealing with cancer, especially in the field of cancer prevention and detection. Traditional ways of analyzing cancer data have their limits, and cancer data is growing quickly. This makes it possible for deep learning to move forward with its powerful abilities to analyze and process cancer data. Aims: In the current study, a deep-learning medical support system for the prediction of lung cancer is presented. Methods: The study uses three different deep learning models (EfficientNetB3, ResNet50 and ResNet101) with the transfer learning concept. The three models are trained using a

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Publication Date
Thu Nov 20 2025
Journal Name
Journal Of Physical Education
A comparative analysis , for some Elkinmetekih variables , in the performance of the skill (Nick shot the front reverse ) , between the players of the Iraqi team and the Egyptian , for young people in squash
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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
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
Thu Nov 20 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
Tue Mar 24 2020
Journal Name
Mintage Journal Of Pharmaceutical & Medical Sciences
CD44 AS A TUMOR MARKER DIAGNOSTIC, THE ROLE IN CANCER PROGRESSION
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Publication Date
Sat Jan 05 2019
Journal Name
Iraqi Journal Of Physics
Characterization of (SnO2)1-x(TiO2:CuO)x films as NH3 gas sensor
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Tin dioxide (SnO2) were mixed with (TiO2 and CuO) with concentration ratio (50, 60, 70, 80 and 90) wt% films deposited on single crystal Si and glass substrates at (523 K) by spray pyrolysis technique from aqueous solutions containing tin (II) dichloride Dihydrate (SnCl2, 2H2O), dehydrate copper chloride (CuCl2.2H2O) and Titanium(III) chloride (TiCl3) with molarities (0.2 M). The results of electrical properties and analysis of gas sensing properties of films are presented in this report. Hall measurement showed that films were n-type converted to p- type as titanium and copper oxide added at (50) % ratio. The D.C conductivity measurements referred that there are two mechanisms responsible about the conductivity, hence it possess two act

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