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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 24 2018
Journal Name
Journal Of Pharmacy Research
Transdermal drug delivery system: A review
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Transdermal drug delivery has made an important contribution to medical practice but has yet to fully achieve its potential as an alternative to oral delivery and hypodermic injections. Transdermal therapeutic systems have been designed to provide controlled continuous delivery of drugs through the skin to the systemic circulation. A transdermal patch is an adhesive patch that has a coating of drug; the patch is placed on the skin to deliver particular amount of drug into the systemic circulation over a period of time. The transdermal drug delivery systems (TDDS) review articles provide information regarding the transdermal drug delivery systems and its evaluation process as a ready reference for the research scientist who is involved

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Publication Date
Fri Nov 18 2022
Journal Name
International Journal Of Nanoscience
Plasma Production and Applications: A Review
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Large amounts of plasma, the universe’s fourth most common kind of stuff, may be found across our galaxy and other galaxies. There are four types of matter in the cosmos, and plasma is the most common. By heating the compressed air or inert gases to create negatively and positively charged particles known as ions, electrically neutral particles in their natural state are formed. Many scientists are currently focusing their efforts on the development of artificial plasma and the possible advantages it may have for humankind in the near future. In the literature, there is a scarcity of information regarding plasma applications. It’s the goal of this page to describe particular methods for creating and using plasma, which may be us

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Publication Date
Thu Dec 01 2016
Journal Name
2016 Asia-pacific Microwave Conference (apmc)
A Q-band gyroelectric waveguide isolator
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Publication Date
Fri Jan 01 2021
Journal Name
Psychology And Education
Women's Psychological Migration ... A Conceptual Framework
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Migration today is a global problem and is an extraordinary social phenomenon that affects countries around the world. Globalization, demographic shifts, political persecution, wars, armed conflicts, natural and environmental disasters, lack of skills, employment and other reasons in many countries have accelerated global migration rates. It has been observed in recent years that there is a rapid feminization of all forms and stages of migration. Women now make up nearly half of the migrant population around the world, and it appears that women have their own motives for migration in addition to family reunification in escaping Gender discrimination, political violence, and social independence, economic motives and the desire for better opp

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Publication Date
Wed Jun 01 2022
Journal Name
Baghdad Science Journal
A Tile with Nested Chain Abacus
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This study had succeeded in producing a new graphical representation of James abacus called nested chain abacus. Nested chain abacus provides a unique mathematical expression to encode each tile (image) using a partition theory where each form or shape of tile will be associated with exactly one partition.Furthermore, an algorithm of nested chain abacus movement will be constructed, which can be applied in tiling theory.

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Publication Date
Thu Dec 29 2022
Journal Name
Iraqi Journal Of Computer, Communication, Control And System Engineering
Combinatorial Testing Approaches: A Systematic Review
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Testing is a vital phase in software development, and having the right amount of test data is an important aspect in speeding up the process. As a result of the integrationist optimization challenge, extensive testing may not always be practicable. There is also a shortage of resources, expenses, and schedules that impede the testing process. One way to explain combinational testing (CT) is as a basic strategy for creating new test cases. CT has been discussed by several scholars while establishing alternative tactics depending on the interactions between parameters. Thus, an investigation into current CT methods was started in order to better understand their capabilities and limitations. In this study, 97 publications were evalua

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Publication Date
Thu Mar 30 2023
Journal Name
Iraqi Journal Of Computer, Communication, Control And System Engineering
Data Analytics and Blockchain: A Review
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Blockchain technology relies on cryptographic techniques that provide various advantages, such as trustworthiness, collaboration, organization, identification, integrity, and transparency. Meanwhile, data analytics refers to the process of utilizing techniques to analyze big data and comprehend the relationships between data points to draw meaningful conclusions. The field of data analytics in Blockchain is relatively new, and few studies have been conducted to examine the challenges involved in Blockchain data analytics. This article presents a systematic analysis of how data analytics affects Blockchain performance, with the aim of investigating the current state of Blockchain-based data analytics techniques in research fields and

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Publication Date
Thu Nov 01 2018
Journal Name
Al-kindy College Medical Journal
Brain Endoscopy, a big neurosurgical revolution
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Endoscopy is a rapidly growing field of Neurosurgery, it is defined as the applying of endoscope to treat different conditions of brain pathology within cerebral ventricular system and beyond it, endoscopic procedures performed by using different equipment and recording system to make a better visualization enhancing the surgeon's view by increasing illumination and magnification to look around corner and to capture image on video or digital format for later studies.

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Publication Date
Sat Jun 30 2001
Journal Name
Iraqi Journal Of Chemical And Petroleum Engineering
Gas Holdup in a Bubble Column
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Publication Date
Sat Jan 12 2019
Journal Name
Journal Of The College Of Education For Women
Divine Beauty from A Psychological Perspective
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This research which is entitled (Devine Beauty), aims at studying the philosophical and literary extensive visions of Andalusian poets in search of pleasure in the beauty of divine self and its impact on the formation of a philosophical frame of mind. It also attempts to investigate the aesthetic aspects that highlight the prestige and greatness and majesty of that absolute beauty.
The most important conclusion of the reach is the Bany Ahmar poets use the beauty of women and the pleasure of wine as cods to reach divine beauty and get the happiness desired with the reflection of absolute beauty in a clear philosophy and thinking of the kingdom of God Almighty.

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