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
Mon Jan 01 2024
Journal Name
Therapeutic Advances In Cardiovascular Disease
Diversity in the editorial boards of medical journals: a perspective from the Middle East
...Show More Authors

Despite the significant increase in women in academic medicine over the last 50 years, women are still under-represented in leadership positions in academia. However, there is a lack of data on the diversity of editorial boards in Middle Eastern medical journals. So, we aim to portray the diversity of editorial boards of Iraqi medical journals by conducting a cross-sectional analysis of the editorial boards’ members of all Iraqi medical journals. Gender, affiliation and specialty were extracted from the journals’ websites and/or from the professional profiles of the editorial board members. Twenty-five journals and 446 editorial board members were analysed. More than half of editorial board members specialized in basic scienc

... Show More
View Publication
Scopus (4)
Crossref (4)
Scopus Crossref
Publication Date
Thu Mar 30 2017
Journal Name
Iraqi Journal Of Pharmaceutical Sciences ( P-issn 1683 - 3597 E-issn 2521 - 3512)
Synthesis and Preliminary Pharmacological Study of Sulfonamide Conjugates with Ibuprofen and Indomethacin as New Anti-Inflammatory Agents
...Show More Authors

          4-aminobenzenesulfonamide conjugates of ibuprofen (compound 10) and indomethacin (compound 11) have been designed and synthesized by the reaction of sulfanilamide (compound 7) with 2-(4-isobutylphenyl) propanoic acid (ibuprofen) and 2-(1-(4-chlorobenzoyl)-5-methoxy-2-methyl-1H-indol-3-yl)acetic acid (indomethacin) for the evaluation as potential anti-inflammatory agents with expected selectivity against COX-2 enzyme. In vivo acute anti-inflammatory activity of the synthesized final compounds (10 and 11) was evaluated in rats using egg-white induced edema model of inflammation in a dose equivalent to (10mg/Kg) of ibuprofen and (2mg/kg) of indomethacin. The tested compounds pr

... Show More
View Publication Preview PDF
Crossref (1)
Crossref
Publication Date
Sun Jan 01 2023
Journal Name
Open Veterinary Journal
Plasma-activated water application for detoxification of aflatoxin B1, ochratoxin A, and fumonisin B1 in poultry feeds
...Show More Authors

Background: Plasma-activated water (PAW) is considered one of the emerging strategies that has been highlighted recently in the food industry for microbial decontamination and mycotoxin detoxification, due to its unique provisional characteristics. Aim: The effectiveness of PAW for aflatoxin B1 (AFB1), ochratoxin A (OTA), and fumonisin B1 (FB1) detoxification in naturally contaminated poultry feeds with its impacts on the feed quality were inspected. Methods: PAW-30 and PAW-60 were utilized for feed treatment for six time durations (5, 10, 15, 20, 40 and 60 min) each. The alterations in the physicochemical properties of PAW after different time durations of plasma inducement and treatment with and without feed samples were monit

... Show More
View Publication
Scopus (5)
Crossref (6)
Scopus Clarivate Crossref
Publication Date
Wed Jun 01 2022
Journal Name
Journal Of Engineering
Assessment Strategies of Fixed Firefighting system in Residential Multi-Story Building for Improving Fire Safety: A Review
...Show More Authors

A fixed firefighting system is a key component of fire safeguarding and reducing fire danger. It is installed as a permanent component in a structure to protect the entire or a portion of the building and its contents. The study aims to review the previous studies that deal with the evaluation of fire safety measures and their use in resolving problems associated with fire threats in buildings. For this reason, a number of previous studies in this field were reviewed compared with the NFPA code. The findings revealed that regulatory developments over the last several decades had created an atmosphere conducive to innovation. This has resulted in a growth in the number of fixed firefighting system types now obtainable. Th

... Show More
View Publication Preview PDF
Crossref (2)
Crossref
Publication Date
Mon Mar 18 2019
Journal Name
Civil Engineering Journal
Circularization Technique for Strengthening of Plain Concrete Short Square Columns Subjected to a Uniaxial Compression Compressive Pressure
...Show More Authors

This paper presents an experimental study for strengthening existing columns against axial compressive loads. The objective of this work is to study the behavior of concrete square columns strengthening with circulation technique. In Iraq, there are significantly more reinforced rectangular and square columns than reinforced circular columns in reinforced concrete buildings. Moreover, early research studies indicated that strengthening of rectangular or square columns using wraps of CFRP (Carbon Fiber Reinforced Polymer) provided rather little enhancement to their load-carrying capacity. In this paper, shape modification technique was performed to modify the shape (cross section) of the columns from square columns into circular colu

... Show More
View Publication
Crossref (2)
Crossref
Publication Date
Mon Nov 17 2025
Journal Name
International Journal Of Environmental Analytical Chemistry
A critical review of precision analytical methods for detecting heavy metals in alcoholic and non-alcoholic beverages
...Show More Authors

View Publication
Scopus (1)
Crossref (1)
Scopus Crossref
Publication Date
Wed Nov 02 2016
Journal Name
Ibn Al-haitham Jour. For Pure & Appl. Sci.
Synthesis, Spectroscopic and Adsorption Studies of Cobalt (II) Complex for a ligand β-enaminone Derived from Sulfamethoxazole
...Show More Authors

This paper concerns is the preparation and characterization of a bidentate ligand [4-(5,5- dimethyl-3-oxocyclohex-1-enylamino)-N-(5-methylisoxazol-3-yl) benzene sulfonamide]. The ligand was prepared from fusing of sulfamethoxazole and dimedone at (140) ºC for half hour. The complex was prepared by refluxing the ligand with a bivalent cobalt ion using ethanol as a solvent. The prepared ligand and complex were identified using Spectroscopic methods. The proposed tetrahedral geometry around the metal ions studied were concluded from these measurements. Both molar ratio and continuous variation method were studied to determine metal to ligand ratio (M:L). The M to L ratio was found to be (1:1). The adsorption of cobalt complex was carried out

... Show More
Publication Date
Tue Jun 15 2021
Journal Name
Al-academy
A suggested curriculum for musical appreciation in Art Education Departments - Faculties of Fine Arts: فاضل عرام لازم
...Show More Authors

The Department of Art Education in the College of Fine Arts is one of the educational institutions that aims to prepare teachers specialized in teaching art education in secondary schools and other educational institutions, which forces those in charge of preparing the curricula for this section and developing it, taking into account the rapid scientific and technological development. And the subject (Music Appreciation) is one of the subjects taught for the third grades in Art Education departments, and through the exploratory study carried out by the researcher it became clear to him that the Faculties of Fine Arts agreed to define their educational objectives and outputs in the subject (Music Appreciation) in Art Education departments

... Show More
View Publication Preview PDF
Crossref
Publication Date
Sat Feb 27 2021
Journal Name
Journal Of Engineering
Design and Simulation of a controller for Double Fed Induction Generator turbine Utilized Solar Up Draft Tower
...Show More Authors

This paper introduces a complete design and simulation of a controller for the double fed induction generator (DFIG) turbine. The work also included the solar updraft tower (SUT) design to supply Al-Mahmoudia hospital in Baghdad/Iraq. The design includes the daily average load estimation, annual solar irradiance and, temperature monitoring, and logging.

According to the data obtained from the Ministry of Science and Technology, Baghdad has low wind speed. Therefore, the (SUT) has been designed to generate electrical power depending on the difference between the external and internal air temperature. The temperature difference will generate a suitable airspeed to drive the wind turbine, connected to the proposed (DFIG) generators

... Show More
View Publication Preview PDF
Crossref (1)
Crossref
Publication Date
Thu Apr 01 2021
Journal Name
Journal Of Alloys And Compounds
A holistic approach to optical characterizations of vacuum deposited Cu2ZnSnS4 thin film coatings for solar absorbing layers
...Show More Authors

View Publication
Scopus (11)
Crossref (12)
Scopus Clarivate Crossref