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
Sun Jun 22 2025
Journal Name
Journal Of Baghdad College Of Dentistry
An evaluation of canal transportation and centering ability at different levels of root canals prepared by self-adjusting file using computed tomography (A comparative study)
...Show More Authors

Background: The new concepts and technologies continue to change the dynamics of endodontic practices in the world. Rapid and significant changes in techniques, instrument design, and the type of metals used to manufacture endodontic instruments which have been made during the last few years in an attempt to overcome canal preparation errors. The purpose of this study is to measure and compare canal transportation and centering ability of Self Adjusting File with two rotary nickel-titanium (Ni-Ti) systems, ProTaper and BioRaCe at different levels. Material and Methods: Forty five distal roots of mandibular first molars with moderate curvature were selected using Schneider method. Roots were divided randomly into 3 groups of 15 each and were

... Show More
View Publication Preview PDF
Publication Date
Fri Sep 22 2017
Journal Name
Ibn Al-haitham Journal For Pure And Applied Sciences
B(Ml) and (I1 II f<MJ) II li) for one and two bodies of even-even Ba(A=l30-136) isotopes using IBM-1
...Show More Authors

In   the   present    work    the    nuclear    structure   of   even-even

Ba(A=130-136,   Z=56)  isotopes   was  studied   using  (IBM-1).  The reduced matrix  element of magnetic dipole moment  (11  II f(Ml) II/,) and the magnetic dipole transitions probability B(M 1) were calculated

for one and two bodies of even-even Ba(A=lJ0-136, Z=56). A good

agreement had been found of present with available experimental  data.

View Publication Preview PDF
Publication Date
Sun Jun 22 2025
Journal Name
Journal Of Baghdad College Of Dentistry
Nutritional Status among a Group of Preschool Children in Relation to Concentration of Selected Elements in Saliva and Caries Severity (A Comparative Study)
...Show More Authors

Background: Nutritional status during childhood is very important for individual development and growth. Nutrition has local and systemic effect on the oral health by affecting dental health and salivary composition. This study was aimed to determine effect of iron, sodium and potassium ions in saliva on the nutritional status and to determine the effect of nutritional status on caries severity among preschool children. Material and Methods: The sample consists of 90 children aged 4 and 5 years of both genders, selected from 6 kindergartens in Al-Resafa aspect of Baghdad province. Children classified according to their nutritional status into three groups (normalweight, underweight and overweight). Nutritional status was determined by usi

... Show More
View Publication Preview PDF
Crossref (1)
Crossref
Publication Date
Mon Dec 31 2018
Journal Name
Journal Of The Faculty Of Medicine Baghdad
Dyslipidemia and CA15-3 serum level in Iraqi Women with Breast Tumor: A Comparative Study
...Show More Authors

View Publication Preview PDF
Crossref
Publication Date
Wed Jun 14 2023
Journal Name
Al-academy
Expressive Topics in Plastic Art Achievement A comparative study between Gustav Klimt and Star Kauusch
...Show More Authors

 Schools and artistic trends derive their themes from artistic styles and styles as methods followed by the artist to express his themes embodied in the values of artistic and plastic elements as symbols and signs that can be described according to the type of art school and the extent to which the artist is influenced in employing them as a goal to achieve the plastic achievement in the painting, and from those vocabulary (human beings nature Life) as encoded messages that have an appearance and an interior, the appearance of which are forms, colors, formats and distributions of space and their interior meanings and semantics embody attitudes, events and circumstances that stem from the social depth and daily life and derive their comp

... Show More
View Publication Preview PDF
Crossref
Publication Date
Tue Dec 06 2022
Journal Name
International Journal Of Professional Business Review
A Comparative Study to Reveal Earnings Management in Emerging Markets: Evidence from Tunisia and Iraq
...Show More Authors

Purpose: The purpose of the study is to compare and evaluate Earnings Management in Tunisia and Iraq.   Theoretical framework: Earnings Management is an important topic that has been studied by a significant number of researchers, as well as those who are interested in the accounting profession. Earnings Management has gotten a lot of attention from academics, professionals, and other interested parties in recent years (e.g. Kliestik et al., 2020; Rahman et al., 2021; Gamra &Ellouze, 2021)   Design/methodology/approach: The sample includes ten banks listed on the Bourse of Tunisia and Iraq Stock Exchanges for the year 2017. We have used a model of Kothari et al., (2005) as a tool to measure Earnings Management in both mark

... Show More
View Publication
Scopus (23)
Crossref (2)
Scopus Crossref
Publication Date
Thu Aug 01 2024
Journal Name
Misan Journal For Physical Education Sciences
A comparative study of the reasons for the reluctance of female physical education teachers in “Baqubah” to participate in refereeing sports competitions according to the variable of years of service
...Show More Authors

When searching for an answer to the following question: What are the reasons for the reluctance of female physical education teachers in secondary schools to referee sports competitions according to the variable of years of service? It was found that the research aimed to reveal the differences between the opinions of the research sample of physical education teachers in secondary schools (girls) about refereeing sports competitions according to the variable of years of service. To achieve the research goal, it is assumed that there are significant differences between the average opinions of the research sample of female teachers and their reluctance and the reasons for the differences in the practice of refereeing sports competitions accor

... Show More
View Publication Preview PDF
Publication Date
Wed Mar 25 2020
Journal Name
International Journal Of Drug Delivery Technology
Study of Molecular Interaction for Antibiotic Drug with Sugar Solutions at Different Temperature
...Show More Authors

The interactions of drug amoxicillin with maltose or galactose solutions with a variation of temperature have been discussed by taking in the volumetric and viscometric procedures. Physical properties [densities (ρ) and viscosities (η)] of amoxicillin (AMOX) aqueous solutions and aqueous solutions of two type saccharides (maltose and galactose 0.05m) have been measured at T = (298.15, 303.15 and 308.15) K under atmospheric pressure. The apparent molar volume (ϕv cm3mole-1) has been evaluated from density data and fitted to a Redlich-Mayer equation. The empirical parameters of the Mayer-Redlich equation and apparent molar volume at infinite dilution ذv were explicated in terms of interactions from type solute-solvent and solute

... Show More
View Publication
Scopus (3)
Crossref (2)
Scopus Crossref
Publication Date
Wed Sep 15 2021
Journal Name
Al-academy
Processes directing the scenographic space in the Iraqi theatrical show Shakespeare texts as a model: فرحان عمران موسى - سماء محي عطية محمد
...Show More Authors

The operative system of theatrical performance depends on the construction of the scenographic space, as it constitutes the most aesthetic effect of the recipient, and the body of the theatrical discourse that contains the signs of the show, and it comes as an embodiment of the directing vision of the show director, so most of the world directors resorted to attention to the output treatment to establish the scenographic space, and thus it possesses a contrast in The embodiment of the directing vision according to the stylistic and hermeneutical dimension of the director, so the two researchers found the importance of studying the topic, and the study came under the title (Directing Treatments of the Scenographic Space in the Iraqi Theat

... Show More
View Publication Preview PDF
Crossref
Publication Date
Sun Jul 01 2007
Journal Name
Journal Of Faculty Of Medicine Baghdad
A Comparative Study of the Frequency of Occurrence of Genetic Skeletal Disorders in Iraq before and after the Second Gulf War, 1991
...Show More Authors

BACKGROUND: Genetic skeletal abnormalities are a heterogeneous group of genetic disorders frequently presenting with disproportionate short stature. AIM OF THE STUDY: To give an idea about the frequency of genetic skeletal abnormalities, and to find out whether these disorders are really increasing in the last 16 years or not. METHODS: During the period extending from (Jan, 1st 2003-April, 1st 2007), all cases of genetic skeletal disorders referred to the Genetic Counseling Clinic, Medical City – Baghdad who were born after 1991 were included in this study as the post-war group; the pre-war group, included all cases of skeletal disorders referred prior to 1991 (Jan., 1st 1987-Jan., 1st 1990). The demographic parameters, family history of

... Show More