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
Tue Jan 30 2024
Journal Name
International Journal Of Pharmacy Practice
A Comprehensive Review of Drivers influencing Flu Vaccine Acceptance in the Middle East: Using Health Belief Model
...Show More Authors

Rationale, aims and objectives: A review of studies published over the last six years gives update about this hot topic. In the middle of COVID-19 pandemic, this study findings can help understand how population may perceive vaccinations. The objectives of this study were to review the literature covering the perceptions about influenza vaccines and to determine factors influencing the acceptance of vaccination using Health Belief Model (HBM). Methods: A comprehensive literature search was performed utilizing PubMed and Google Scholar databases. Three keywords were used: Influenza vaccine, perceptions, and Middle East. Empirical studies that dealt with people/ HCW perceptions of influenza vaccine in the Middle East and writt

... Show More
View Publication Preview PDF
Crossref
Publication Date
Mon Feb 21 2022
Journal Name
Applied Sciences
The Behavior of Hybrid Fiber-Reinforced Concrete Elements: A New Stress-Strain Model Using an Evolutionary Approach
...Show More Authors

Several stress-strain models were used to predict the strengths of steel fiber reinforced concrete, which are distinctive of the material. However, insufficient research has been done on the influence of hybrid fiber combinations (comprising two or more distinct fibers) on the characteristics of concrete. For this reason, the researchers conducted an experimental program to determine the stress-strain relationship of 30 concrete samples reinforced with two distinct fibers (a hybrid of polyvinyl alcohol and steel fibers), with compressive strengths ranging from 40 to 120 MPa. A total of 80% of the experimental results were used to develop a new empirical stress-strain model, which was accomplished through the application of the parti

... Show More
Scopus (32)
Crossref (31)
Scopus Clarivate Crossref
Publication Date
Tue Sep 01 2020
Journal Name
Journal Of Engineering
Optimization and Modeling the Performance of a Mediator-less Microbial Fuel Cell using Butler-Volmer-Monod Model
...Show More Authors

In this study, a one-dimensional model represented by Butler-Volmer-Monod (BVM) model was proposed to compute the anode overpotential and current density in a mediator-less MFC system. The system was fueled with various organic loadings of real field petroleum refinery oily sludge to optimize the favorable organic loading for biomass to operate the suggested system. The increase in each organic loading showed higher resistance to electrons transport to the anode represented by ohmic loss. On the contrary, both activation and mass transfer losses exhibited a noticeable decrement upon the increased organic loadings. However, current density was improved throughout all increased loads achieving a maximum current density of 5.2 A/m3

... Show More
View Publication Preview PDF
Crossref (2)
Crossref
Publication Date
Thu Jun 30 2022
Journal Name
Journal Of Economics And Administrative Sciences
Using a hybrid SARIMA-NARNN Model to Forecast the Numbers of Infected with (COVID-19) in Iraq
...Show More Authors

Coronavirus disease (COVID-19) is an acute disease that affects the respiratory system which initially appeared in Wuhan, China. In Feb 2019 the sickness began to spread swiftly throughout the entire planet, causing significant health, social, and economic problems. Time series is an important statistical method used to study and analyze a particular phenomenon, identify its pattern and factors, and use it to predict future values. The main focus of the research is to shed light on the study of SARIMA, NARNN, and hybrid models, expecting that the series comprises both linear and non-linear compounds, and that the ARIMA model can deal with the linear component and the NARNN model can deal with the non-linear component. The models

... Show More
View Publication Preview PDF
Crossref
Publication Date
Mon Nov 30 2020
Journal Name
Journal Of Economics And Administrative Sciences
Strategic leadership skills as a moderate of the impact of environmental challenges on effective management of the environment according to the model (VUCA Prime)
...Show More Authors

Purpose – The main purpose of this research is to highlight the main role of strategic leadership skills for top managements in accessing to effective management in accordance with the (VUCA Prime) methodology in (VUCA) environment as Miniature virtual environment, which refers to (Volatility), (Uncertainty), (Complexity), and (Ambiguity).

methodology – To achieve the research objective, this study selected the quantitative approach in research design, Questionnaire was used as the main instrument for data collection, the sample comprised the opinion poll (106) individual who functions as a head department. (Structural equation modelling by (Smart Pls3)

... Show More
View Publication Preview PDF
Crossref (1)
Crossref
Publication Date
Sun Jan 01 2012
Journal Name
كلية التربية-الجامعة المستنصرية
Study the diffusion of Hydrogen in metals using a Runge-Kutta method
...Show More Authors

Publication Date
Tue Jun 14 2022
Journal Name
Chemical Papers
Nile red based dye D–π–A as a promising material for solar cell applications
...Show More Authors

A recently reported Nile red (NR) dye conjugated with benzothiadiazole species paves the way for the development of novel organic-based sensitizers used in solar cells whose structures are susceptible to modifications. Thus, six novel NR structures were derived from two previously developed structures in laboratories. In this study, density functional theory (DFT) calculations and time-dependent DFT (TD-DFT) were used to determine the optoelectronic properties of the NR-derived moieties such as absorption spectra. Various linkers were investigated in an attempt to understand the impact of π-linkers on the optoelectronic properties. According to the findings, the presence of furan species led to the planarity of the molecule and a reduction

... Show More
View Publication
Scopus (2)
Crossref (2)
Scopus Clarivate Crossref
Publication Date
Tue Jul 11 2017
Journal Name
The 39th Annual International Conference Of The Ieee Engineering In Medicine And Biology Society (embc'17)
Higuchi fractal dimension of the electroencephalogram as a biomarker for early detection of Alzheimer's disease
...Show More Authors

It is widely accepted that early diagnosis of Alzheimer's disease (AD) makes it possible for patients to gain access to appropriate health care services and would facilitate the development of new therapies. AD starts many years before its clinical manifestations and a biomarker that provides a measure of changes in the brain in this period would be useful for early diagnosis of AD. Given the rapid increase in the number of older people suffering from AD, there is a need for an accurate, low-cost and easy to use biomarkers that could be used to detect AD in its early stages. Potentially, the electroencephalogram (EEG) can play a vital role in this but at present, no reliable EEG biomarker exists for early diagnosis of AD. The gradual s

... Show More
View Publication
Scopus (50)
Crossref (32)
Scopus Crossref
Publication Date
Sat Oct 04 2025
Journal Name
Journal Of Baghdad College Of Dentistry
Fracture strength of laminate veneers using different restorative materials and techniques (A comparative in vitro stuy)
...Show More Authors

Background: Esthetic correction represents one of the clinical conditions that required the use of laminate veneers in premolars region. Aim of the study: The purpose of this study was to evaluate the fracture strength of the laminate veneers in maxillary first premolars, fabricated from either composite (direct and indirect techniques) or ceramic CAD/CAM blocks. Materials and Methods: Fifty sound human maxillary premolar teeth were used in this in vitro study. Teeth were divided randomly into one control group and four experimental groups of ten teeth each; Group A: Restored with direct composite veneer (Filtek Z250 XT), Group B: Restored with indirect composite veneers (Filtek Z250 XT), Group C: Restored with lithium disilicate ceramic CA

... Show More
View Publication Preview PDF
Publication Date
Wed Aug 01 2018
Journal Name
Ecotoxicology And Environmental Safety
Biochemical and molecular alterations in freshwater mollusks as biomarkers for petroleum product, domestic heating oil
...Show More Authors

View Publication
Scopus (8)
Crossref (9)
Scopus Clarivate Crossref