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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 Jun 30 2021
Journal Name
Journal Of Economics And Administrative Sciences
Evaluation of the reality of applying a number of Iraqi institutional accreditation standards/study in a number of Iraqi public and private universities
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     The study aims to find out the extent to which several Iraqi institutional accreditation standards (governance and administration, scientific research, curricula) are applied in two public universities (Baghdad and Middle Technical University) and two private universities (Uruk and Al-Mansour College) by diagnosing strengths and weaknesses and proposing a mechanism and procedures to help educational institution aims to reduce or eliminate the gap. The study stems from the extent of application of several Iraqi institutional accreditation standards represented as it was worked on through observation and field coexistence to reach scientific and practical facts. The method of case study and comparison betwe

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Publication Date
Mon May 29 2017
Journal Name
Iraqi Journal Of Market Research And Consumer Protection
APPLICATION OF TQM REQUIREMENTS AND THEIR RELATIONSHIP TO ORGANIZATIONAL PERFORMANCE FROM THE POINT OF VIEW OF THE INTERNAL CUSTOMER/ COMPARATIVE STUDY.: APPLICATION OF TQM REQUIREMENTS AND THEIR RELATIONSHIP TO ORGANIZATIONAL PERFORMANCE FROM THE POINT OF VIEW OF THE INTERNAL CUSTOMER/ COMPARATIVE STUDY.
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This study aims to Statement of the relationship between Total Quality Management philosophy and Organizational performance from the point of view of the internal customer. A comparison has been made between two companies, one of which applies the requirements of TQM well and the other does not apply these requirements as the (General Company for Electrical Industries/ Diyala) and (General Company for Electrical Industries/ Baghdad) to conduct the search, During the questionnaire prepared for this purpose and distributed to a sample of 30 employees in the General Company for Electric Industries/ Diyala and (20) employees of the General Company for Electrical Industries/ Baghdad. Their answers were analyzed using a simple correlation coef

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Publication Date
Wed Aug 01 2018
Journal Name
Collegian
Behaviour change interventions to improve medication adherence in patients with cardiac disease: Protocol for a mixed methods study including a pilot randomised controlled trial
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Publication Date
Sat Jan 01 2022
Journal Name
3rd International Scientific Conference Of Alkafeel University (iscku 2021)
Investigations for the critical vehicle velocities on a curved path
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􀀨􀀅􀀆􀀔􀀜􀀄􀀂􀀆􀀈􀀓􀀌􀀩􀀏􀀆􀀉􀀅􀀆􀀉􀀅􀀉􀀚􀀝􀀔􀀄􀀗􀀉􀀚􀀆􀀂􀀓􀀚􀀁􀀔􀀄􀀓􀀅􀀆􀀄􀀂􀀆􀀔􀀓􀀆􀀃􀀂􀀔􀀄􀀟􀀉􀀔􀀃􀀆􀀔􀀜􀀃􀀆􀀛􀀃􀀜􀀄􀀗􀀚􀀃􀀆􀀗􀀌􀀄􀀔􀀄􀀗􀀉􀀚􀀆􀀂􀀘􀀃􀀃􀀊􀀂􀀆􀀓􀀖􀀆􀀓􀀛􀀃􀀌􀀔􀀁􀀌􀀅􀀄􀀅􀀕􀀢􀀆􀀪􀀜􀀃􀀆􀀄􀀅􀀛􀀃􀀂􀀔􀀄􀀕􀀉􀀔􀀄􀀓􀀅􀀂􀀆 􀀉􀀌􀀃􀀆􀀙􀀉􀀂􀀃􀀊􀀆􀀓􀀅􀀆􀀉􀀁􀀔􀀓􀀟􀀓􀀙􀀄􀀚􀀃􀀆􀀚􀀉􀀔􀀃􀀌􀀉􀀚􀀆􀀂􀀘􀀉􀀗􀀃􀀆􀀟􀀄􀀊􀀂􀀔􀀆􀀔􀀜􀀃􀀆􀀗􀀃􀀅􀀔􀀃􀀌􀀚􀀄􀀅􀀃􀀂􀀆􀀓􀀖􀀆􀀔􀀜􀀃􀀆􀀙􀀉􀀂􀀃􀀆

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Publication Date
Mon Sep 03 2018
Journal Name
Al-academy
A new vision for the classic in contemporary fashion designResearch
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        fashion designers who have benefited greatly from the mobilization of ancient aesthetic ideas in the heritage of the people and guaranteed in their productions so that there is no change In the aesthetic value created by the designers of the research in the ancient heritage to find new signs that reflect the connection of man to the present as the aesthetic value of all the man created by the designs of fabrics and fashion through the ages      The problem of research was determined in the absence of a precise understanding of the nature of classical thought in fashion and the absence of a clear perception of the sustainability of this thought in contemporary fashion. He

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Publication Date
Fri Mar 01 2019
Journal Name
Al-khwarizmi Engineering Journal
A Finite Element Analysis for the Damaged Rotating Composite Blade
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In this paper, the finite element method is used to study the dynamic behavior of the damaged rotating composite blade. Three dimensional, finite element programs were developed using a nine node laminated shell as a discretization element for the blade structure (the same element type is used for damaged and non-damaged structure). In this analysis the initial stress effect (geometric stiffness) and other rotational effects except the carioles acceleration effect are included.  The investigation covers the effect speed of rotation, aspect ratio, skew angle, pre-twist angle, radius to length, layer lamination and fiber orientation of composite blade. After modeling a non-damaged rotating composite blade, the work procedure was to ap

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Publication Date
Sat Apr 29 2023
Journal Name
Research Journal Of Pharmacy And Technology
The Wound Healing effect of the Green Synthesized Iron Oxide Nanoparticles: A Study on Mice
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The extract of fig fruit has shown significant medical usefulness in various fields. The entrance of nanotechnology into the field of medicinal and pharmacology has shown remarkable advantages. Plants contain diverse molecules thatcan reduce metals, and provide a safe, eco-friendly approach for synthesizing nanoparticles. Iron oxide nanoparticles (IONPs) have been reported to possess an antimicrobial effect against some strains of bacteria and moulds. We have aimed to synthesize IONPs from fig fruit extract and investigate the influence of fig extract and IONPs in wound healing of mice. UV-Vis spectroscopy, X-ray diffraction (XRD), and field emission scanning electron microscopy were used to characterize the IONPs that were produced

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Publication Date
Sun Jun 30 2013
Journal Name
College Of Islamic Sciences
ا Hadiths prohibiting the intimidation of a Muslim in the six books - an analytical study
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This research deals with the hadiths of intimidation. An analytical study of the serious effects of intimidation in society. Intimidation and intimidation of a Muslim is a serious matter, because of the anxiety, intimidation, and dispossession of others ’rights, but some consider it easy, and others intimidate jokingly or seriously, which may lead to such intimidation to have effects Serious.
For intimidation entails the death of the individual, the disappearance of his mind, or the loss of his money, etc., from here the need was urgent; to show the vision of the prophetic Sunnah in denouncing intimidation, so we had this humble research tagged with (hadiths prohibiting the intimidation of a Muslim in the books The six are an analyt

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Publication Date
Sat Nov 22 2025
Journal Name
Albahith Alalami
Tendencies of Scientific Research in the Specialized Journalism the Media Researcher Magazine A survey study
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Publication Date
Thu Sep 08 2022
Journal Name
Al-khwarizmi Engineering Journal
Assessment of Ornamental Plants Tolerance for Acute Exposure of Acetaminophen and Methylparaben in Constructed Wetlands- a Preliminary Study
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The study aims to select suitable ornamental plant species that can survive relatively with high concentrations of acetaminophen and methylparaben in constructed wetlands. Alternanthera spp, Asparagus aethiopicus and Chlorophytum comosum are examined to withstand three initial concentrations, 20, 100 and 200 mg/L of acetaminophen and methylparaben. A total of 21 plastic pails with each 3 L capacity consisting of nine pails are used for each pharmaceutical and personal care products (PPCPs) compounds (acetaminophen and methylparaben) for three ornamental plants (Alternanthera spp, Asparagus aethiopicus and Chlorophytum comosum), with three pails as plant controls. The results reveales

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