Preferred Language
Articles
/
bijps-1604
A Comparative Study for the Accuracy of Three Molecular Docking Programs Using HIV-1 Protease Inhibitors as a Model
...Show More Authors

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.

 

Scopus Crossref
View Publication Preview PDF
Quick Preview PDF
Publication Date
Fri Aug 01 2014
Journal Name
Int. J. Mod. Eng. Res
Exact solutions for MHD flow of a viscoelastic fluid with the fractional Burgers’ model in an annular pipe
...Show More Authors

This paper presents an analytical study for the magnetohydrodynamic (MHD) flow of a generalized Burgers’ fluid in an annular pipe. Closed from solutions for velocity is obtained by using finite Hankel transform and discrete Laplace transform of the sequential fractional derivatives. Finally, the figures are plotted to show the effects of different parameters on the velocity profile.

View Publication
Publication Date
Wed Oct 09 2019
Journal Name
International Journal Of Drug Delivery Technology
The comparative study among the MRSAcin, Nisin A and vancomycin, on biofilm formation by Methicillin resistance Staphylococcus aureus isolated from food sources.
...Show More Authors

Biofilms formation by pathogens microbial Control considered important in medical research because it is the hazarded virulence factor leading to becoming difficult to treat because of its high resistance to antimicrobials. Glycopeptide antibiotic a (Vancomycin) and the commercial bacteriocin (Nisin A) were used to comparative with purification bacteriocin (MRSAcin) against MRSA biofilm. One hundred food samples were collected from Baghdad markets from July 2016 to September 2016, including (cheese, yogurt, raw milk, fried meat, grilled meat, and beef burger). All samples were cultures; S. aureus was confirmation by macroscopic culture and microscopic examination, in addition to biochemical tests. Methicillin resistance S. asureus (

... Show More
View Publication
Scopus (11)
Crossref (3)
Scopus Crossref
Publication Date
Thu Jun 01 2023
Journal Name
Journal Of Engineering
Proposing a General Formula for Evaluating the Parametric Cost Using MLR Method
...Show More Authors

This research takes up address the practical side by taking case studies for construction projects that include the various Iraqi governorates, as it includes conducting a field survey to identify the impact of parametric costs on construction projects and compare them with what was reached during the analysis and the extent of their validity and accuracy, as well as adopting the approach of personal interviews to know the reality of the state of construction projects. The results showed, after comparing field data and its measurement in construction projects for the sectors (public and private), the correlation between the expected and actual cost change was (97.8%), and this means that the data can be adopted in the re

... Show More
View Publication Preview PDF
Crossref
Publication Date
Sat Mar 31 2018
Journal Name
Iraqi Journal Of Chemical And Petroleum Engineering
Study of the Performance of Paraffin Wax as a Phase Change Material in Packed Bed Thermal Energy Storage System
...Show More Authors

The present work deals with an experimental investigation of charging and discharging processes in thermal storage system using a phase change material PCM. Paraffin wax was used as the PCM which is formed in spherical capsules and packed in a cylindrical packed column which acted as an energy storage system. Air was used as the heat transfer fluid HTF in thermal storage unit. The effect of flow rate and inlet temperature of HTF on the time of charging and discharging process were studied. The results showed that the faster storage of thermal energy can be made by high flow rate of heat transfer fluid HTF and high inlet temperature of heat transfer fluid. It was found that at 65°C HTF inlet temperature, the melting and solidification pr

... Show More
View Publication
Publication Date
Thu Nov 01 2018
Journal Name
Journal Of Economics And Administrative Sciences
The research is based on a thesis not discussed: Test the strategy of the General Organization based on the model Wichler and Bakov A case study at the Iraqi Ministry of Interior
...Show More Authors

The study aimed at identifying the strategic gaps in the actual reality of the management of public organizations investigated to determine the strategy used based on the study model. The study relied on the variable of the general organization strategy in its dimensions (the general organization strategy, the organization's political strategy and the defense strategy of the organization) The sample of the study was (General Directorate of Traffic, Civil Status Directorate and Civil Defense Directorate), formations affiliated to the Ministry of the Interior, for the importance of the activity carried out by these public organizations by providing them In order to translate the answers into a quantitative expression in the analysi

... Show More
View Publication Preview PDF
Crossref
Publication Date
Mon Mar 08 2021
Journal Name
Baghdad Science Journal
A study of fermi hole for some atomic systems
...Show More Authors

the electron correlation effect for inter-shell can be described by evaluating the fermi hole and partial fermi hole for Li atom comparing with Be+ and B+2 ions

View Publication Preview PDF
Publication Date
Wed Jul 01 2015
Journal Name
Al–bahith Al–a'alami
Iraqi Press and its Role in Shaping Electoral Awareness (Iraqi Parliamentary Elections on 30 April, 2014 as a Model)
...Show More Authors

The parliamentary election is one of the features of democratic systems that give individuals the right to participate in government and political election-making. Typically, the process of parliamentary elections received wide attention from media, as well as attention from large segments of the public because they understand the vast importance to assume political positions and associated fates of people and their destinies. Its importance comes from the fact that it allows citizens the right to participate in managing the public affairs by granting their confidence and voices to the elected president or his representatives in the parliamentary.
Media task is to emerge democratic societies, in particular, in the mission of urging p

... Show More
View Publication Preview PDF
Crossref
Publication Date
Mon Jan 01 2018
Journal Name
Al–bahith Al–a'alami
The Communicative Integration in New Media: Building a Communicative Model
...Show More Authors

The internet, unlike other traditional means of communication, has a flexibility to stimulate the user and allows him to develop it. Perhaps, the reason for the superiority of the internet over other traditional means of communication is the possibility of change and transmission from one stage to another in a short period. This means that the internet is able to move from the use to the development of the use and then the development of means and innovation as the innovation of the internet is a logical product of the interaction of the user with the network. The internet invests all the proposals and ideas and does not ignore any even if it is simple. This is represented in social networking sites which in fact reflects personal emotio

... Show More
View Publication Preview PDF
Crossref
Publication Date
Wed Sep 30 2015
Journal Name
College Of Islamic Sciences
Orbital factors in the hair Alberdony: (Denial is a model
...Show More Authors

The theory of Pilgrims in the Magra is based on Dekru's view that the mgha is considered a pilgrim, and that the pilgrims are pilgrims
Tujia purely exposes the abstract temptation structure, and that the discharge of the Mfezouz Mfarouz is through factors
This theory tends to highlight the role of pilgrim function as a language
There is no preservation unless directed towards a particular outcome. Gemma can include morphine blindness
Or formulas that allow for the presentation of a pilgrimage to a writer in addition to the content of the news, and the guidance of the recipient
In one direction or another.
 The orbital masses are one of these morphines and functional components that achieve function
The Togolese

... Show More
View Publication Preview PDF
Publication Date
Wed Nov 01 2017
Journal Name
Journal Of Engineering
Calculating Production Rate of each Branch of a Multilateral Well Using Multi-Segment Well Model: Field Example
...Show More Authors

Multilateral wells require a sophisticated type of well model to be applied in reservoir simulators to represent them. The model must be able to determine the flow rate of each fluid and the pressure throughout the well. The production rate calculations are very important because they give an indication about some main issues associated with multi-lateral wells such as one branch may produce water or gas before others, no production rate from one branch, and selecting the best location of a new branch for development process easily.                                &nbsp

... Show More
View Publication Preview PDF