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 Nov 01 2016
Journal Name
Journal Of Economics And Administrative Sciences
The role of public relations in enhancing the quality of governmental service-a Field study in the Iraqi Airlines
...Show More Authors

Abstract
        The research has discussed the public relations as dependent variable of its branch dimensions( confidence , commitment, control and satisfaction ) and the governmental service quality as independent variable of its branch dimensions (response, dependency, emphasis, tangibility and sympathy), and the research problem has represented by weakness of service quality presented to the customers dealing with company, which is observed via  field co-existence of the researcher, where he observe that the quality presented in the company services, are inappropriate with the customers expectations level, also there is weakness of attention and recognition by the

... Show More
View Publication Preview PDF
Crossref
Publication Date
Sat Nov 22 2025
Journal Name
Journal Of Economics And Administrative Sciences
The role of public relations in enhancing the quality of governmental service-a Field study in the Iraqi Airlines
...Show More Authors

View Publication
Publication Date
Thu Jan 13 2022
Journal Name
Journal Of Water And Land Development
A study of the climate and human impact on the future survival of the Al-Sannya marsh in Iraq
...Show More Authors

Polish Academy of Sciences

View Publication Preview PDF
Scopus (5)
Crossref (1)
Scopus Crossref
Publication Date
Sat Feb 02 2019
Journal Name
Journal Of The College Of Education For Women
The Reasons behind the decadence of the studies concerning the evening school in Salah al Deen A field study
...Show More Authors

The Reasons behind the decadence of the studies concerning the evening school in Salah al Deen A field study

View Publication Preview PDF
Publication Date
Sun May 02 2021
Journal Name
Journal Of Accounting And Financial Studies ( Jafs )
Application of banking institutions' governance variables and their impact on financial performance as measured by (ROA & ROE): an applied study on a sample of local Islamic banks listed on the Iraq Stock Exchange
...Show More Authors

The research seeks to achieve its goal of demonstrating the impact of applying banking governance variables on the financial performance of Islamic banks, and the independent research variables are represented by (X) by (the number of independent members in the board (X1), the number of directors in the board (X2), the number of committees emanating from the board ( X3), the percentage of shares owned by major shareholders in the board (X4), the number of members of the Sharia supervisory board (X5)), and the dependent variable (Y) is represented by (rate of return on assets (Y1), rate of return on equity (Y2)).

The research sample included (4) Islamic banks, namely (Iraqi Islamic Bank, National Islamic Bank, Jihan Islamic Bank,

... Show More
View Publication Preview PDF
Publication Date
Wed Jun 01 2022
Journal Name
Analytical Methods In Environmental Chemistry Journal
Design a continuous microfluidic flow cell for turbidimetric-flow injection technology: A new approach for routine analysis of active pharmaceutical formulations
...Show More Authors

View Publication
Scopus (3)
Crossref (2)
Scopus Crossref
Publication Date
Sun Mar 28 2021
Journal Name
Journal Of The College Of Education For Women
Social Protection and its Impact on the Cohesion of Vulnerable Groups: A Field Study of a Sample Social Protection Network Beneficiaries: دينا داود محمد المولى
...Show More Authors

Social protection meets different aspects of the needs of vulnerable groups, such as the economic, health, education, and family relations and ties in the Iraqi society. This is because vulnerable groups have suffered from social and economic influences that have negative implications on the social reality as a whole. Poverty is a case in point, which paved the way to frequent setbacks that have led to social structure instability. Accordingly, the present study aims to examine the role and effect of the Net of Social Protection Program in equally distributing social protection to curb or mitigate any negative consequnces that might happen to the poor segments and vulnerable people, who are succeptible to shocks, such as: the orphans, un

... Show More
View Publication Preview PDF
Crossref
Publication Date
Wed Dec 01 2021
Journal Name
International Journal Bioautomation
Model for Prediction of the Weight and Height Measurements of Patients with Disabilities for Diagnosis and Therapy
...Show More Authors

Background: Accurate measurement of a patient’s height and weight is an essential part of diagnosis and therapy, but there is some controversy as to how to calculate the height and weight of patients with disabilities. Objective: This study aims to use anthropometric measurements (arm span, length of leg, chest circumference, and waist circumference) to find a model (alternatives) that can allow the calculation of the height and the body weight of patients with disabilities. Additionally, a model for the prediction of weight and height measurements of patients with disabilities was established. Method: Four hander patients aged 20-80 years were enrolled in this study and divided into two groups, 210 (52.5%) male and 190 (47.5%) fe

... Show More
View Publication
Scopus (5)
Crossref (3)
Scopus Crossref
Publication Date
Sat Jan 21 2023
Journal Name
Indian Journal Of Health Sciences And Biomedical Research (kleu)
Vitamin D status of children at a tertiary care hospital of Agartala, North-East India: A cross-sectional study
...Show More Authors

xxxxxx

View Publication Preview PDF
Crossref
Publication Date
Wed Apr 01 2020
Journal Name
Isa Transactions
Design of a Complex fractional Order PID controller for a First Order Plus Time Delay system
...Show More Authors

View Publication
Scopus (50)
Crossref (42)
Scopus Clarivate Crossref