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 Jan 01 2021
Journal Name
Journal Of Social, Humanities And Administrative Sciences
QUESTIONING GENDER ROLES IN THE AWAKENING: A BEAUVOIRIAN STUDY (UYANIŞ ROMANINDA CİNSİYET SORUNU: BEAUVOİR'IN DÜŞÜNCEİNE DAYALI BİR ÇALIŞMA)
...Show More Authors

View Publication
Crossref
Publication Date
Sun Oct 01 2006
Journal Name
Modern Sport
The effect of using a treadmill with different incline angles in developing some functional variables among Diyala University basketball team players
...Show More Authors

تعد لعبة كرة السلة من الألعاب الرياضية التي تحتاج متطلبات بدنية ووظيفية خاصة بها، وذلك من خلال الانتقال داخل الملعب بالكرة أو بدونها والسبل للتخلص من ملاحقة الخصم أثناء الدفاع وكيفية المناورة أثناء الهجوم مع إجادة التصويب بكافة أنواعه داخل الملعب، ومن هنا تكونت مشكلة البحث في كيفية تطوير تلك العوامل الوظيفية والتي لها الأثر في الارتقاء بمستوى أداء اللاعب أثناء اللعب، وعن طريق استخدام الباحثان لطريقة جهاز ا

... Show More
View Publication Preview PDF
Publication Date
Thu Sep 05 2019
Journal Name
Journal Of Engineering / University Of Baghdad
Subsurface Water Retention a Technology for Increasing the Field Use Efficiency and Water Saving Values of Cucumber Plant
...Show More Authors

The technology of subsurface soil water retention (SWRT) uses a polyethylene trough that is fixed under the root zone of the plant. It is a modern technology to increase the values of water use efficiency, plant productivity and saving irrigation water by applying as little irrigation water as possible. This study work aims at improving the crop yield and water use efficiency of a cucumber plant with less applied irrigation water by installing membrane trough below the soil surface. The field experiment was conducted in the Hawr Rajab District of Baghdad Governorate in Winter 2018 for testing various trickle irrigation systems. Two agricultural treatment plots were utilized in a greenhouse for the comparison. Plot T1 has used a subsurface t

... Show More
View Publication
Crossref (1)
Crossref
Publication Date
Fri Jan 01 2021
Journal Name
Microchemical Journal
A flow analysis system integrating an optoelectronic detector for the quantitative determination of active ingredients in pharmaceutical formulations
...Show More Authors

View Publication Preview PDF
Scopus (24)
Crossref (17)
Scopus Clarivate Crossref
Publication Date
Fri Jan 01 2021
Journal Name
Microchemical Journal
A flow analysis system integrating an optoelectronic detector for the quantitative determination of active ingredients in pharmaceutical formulations
...Show More Authors

Scopus (24)
Crossref (17)
Scopus Clarivate Crossref
Publication Date
Sun Nov 07 2021
Journal Name
Review Of International Geographical Education Online
Requirements of Formulating a National Strategy for Developing the Cybersecurity System in Iraq According to GCI.v4(2019) Index
...Show More Authors

The present study aims to present a proposed realistic and comprehensive cyber strategy for the Communications Directorate for the next five years (2022-2026) based on the extent of application and documentation of cybersecurity measures in the Directorate and the scientific bases formulating the strategy. The present study is significant in that it provides an accurate diagnosis of the capabilities of the cyber directorate in terms of strengths and weaknesses in its internal environment and the opportunities and threats that surround it in the external environment, based on the results of the assessment of the reality of cybersecurity according to the global Cybersecurity index, which provides a strong basis for building its strategic dire

... Show More
Preview PDF
Scopus (3)
Scopus
Publication Date
Sat Jul 08 2017
Journal Name
Neural Computing And Applications
A new algorithm of modified binary particle swarm optimization based on the Gustafson-Kessel for credit risk assessment
...Show More Authors

View Publication
Scopus (35)
Crossref (34)
Scopus Clarivate Crossref
Publication Date
Wed Aug 28 2019
Journal Name
Journal Of Engineering
Subsurface Water Retention a Technology for Increasing the Field Use Efficiency and Water Saving Values of Cucumber Plant
...Show More Authors

The technology of subsurface soil water retention (SWRT) uses a polyethylene ‎trough that is fixed under the root zone of the plant. It is a modern technology to increase the values of water ‎use efficiency, plant productivity and saving irrigation water by applying as little irrigation water ‎as possible. This study work aims at improving the crop yield and water use efficiency of a cucumber plant with less applied irrigation water by installing membrane trough below the soil surface. The field experiment was conducted in the Hawr Rajab District of ‎Baghdad Governorate in Winter 2018 for testing various trickle irrigation ‎systems. Two agricultural ‎treatment plots were utilized in a greenhouse for the compa

... Show More
View Publication Preview PDF
Crossref (1)
Crossref
Publication Date
Mon Oct 01 2018
Journal Name
Al–bahith Al–a'alami
President Trump›s media discourse in the US election Study in electronic news sites - CNN ARABIC Model
...Show More Authors

The letter is defined as a message directed by the sender to another party, the future. The aim is to convey, clarify or explain a particular point or subject, and in the form of direct oral communication through speech that contains a set of words and words, The future can discuss the sender directly to exchange ideas with each other, or it may be written and in this case does not require direct interaction between the matchmaker and the recipient. As a result of the different sources and topics of the discourse, and the different types of categories addressed to the speech, and the number, it has been divided into several types.
And schools of discourse analysis emerged in the early eighties of the last century and has spread and ha

... Show More
View Publication Preview PDF
Crossref (2)
Crossref
Publication Date
Wed Aug 30 2023
Journal Name
Baghdad Science Journal
Comparative Analysis of MFO, GWO and GSO for Classification of Covid-19 Chest X-Ray Images
...Show More Authors

Medical images play a crucial role in the classification of various diseases and conditions. One of the imaging modalities is X-rays which provide valuable visual information that helps in the identification and characterization of various medical conditions. Chest radiograph (CXR) images have long been used to examine and monitor numerous lung disorders, such as tuberculosis, pneumonia, atelectasis, and hernia. COVID-19 detection can be accomplished using CXR images as well. COVID-19, a virus that causes infections in the lungs and the airways of the upper respiratory tract, was first discovered in 2019 in Wuhan Province, China, and has since been thought to cause substantial airway damage, badly impacting the lungs of affected persons.

... Show More
View Publication Preview PDF
Scopus (4)
Scopus Crossref