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
Thu Mar 12 2026
Journal Name
Journal Of Baghdad College Of Dentistry
Salivary cortisol among low birth weight 5 years old kindergarten children in relation to dental caries (comparative study)
...Show More Authors

Background: Birth weight is a powerful predictor of infant growth and survival. Evidence now shows that children born with low birth weight face an increased risk of chronic diseases and have many health problems including oral health. The aims of this study were to assess the salivary flow rate, viscosity, and salivary cortisol among low birth weight kindergarten children aged 5 years old in Hilla centre, in relation to dental caries and compares them with the normal birth weight children of the same age and gender. Materials and methods: The total sample involved 80 children (40 low birth weights and 40 normal birth weights) aged 5 years old. The diagnosis and recording of severity of dental caries was recorded through the application of

... Show More
View Publication Preview PDF
Publication Date
Sat Dec 31 2022
Journal Name
Al-kindy College Medical Journal
Comparative study on Various Tube Voltages and Contrast Media Doses in CT Pulmonary Angiography to detect Pulmonary Thromboembolism
...Show More Authors

Background: Lowering the amount of iodinated contrast material and tube voltage may increase pulmonary artery opacification and thrombus identification without compromising picture quality.

Objectives: To explore the efficiency of using lower tube voltage and a lower contrast medium dose for conducting computed tomography for pulmonary angiography (CTPA) aiming to increase its accuracy in detecting pulmonary thromboembolism (PTE).

Subjects and Methods:100 patients scheduled for CTPA with a preoperative diagnosis of PTE were grouped into two: group A, (50 patients) got 1 mL/kg at 120 kV and group B, (50 patients) received 0.5 mL/kg at 80 kV.The tec

... Show More
View Publication Preview PDF
Crossref
Publication Date
Thu Mar 12 2026
Journal Name
Journal Of Baghdad College Of Dentistry
Dental caries and salivary Interleukin-6 among preterm postpartum women in relation to baby birth weight (Comparative study)
...Show More Authors

Background: The physiologic, biochemical and anatomic changes that occur during pregnancy are extensive and may be systemic or local. However, most of these changes return to pre pregnancy status six weeks postpartum. The aim of the study was to investigate the effect of dental caries among preterm postpartum women and it's relation to baby birth weight and salivary interleukin-6 (IL-6). Materials and methods: 66 postpartum women were examined, 33 preterm postpartum women (study group) and 33 full term postpartum women (control group). Dental caries was recorded using, decayed, missing and filled surfaces index, also assess the decayed lesion by severity. Salivary samples were taken from all subjects to estimate salivary IL-6 levels. Babie

... Show More
View Publication Preview PDF
Publication Date
Tue May 07 2024
Journal Name
Hayati Journal Of Biosciences
Histological and Molecular Evaluation of the Antiproliferative Activity of Allium ampeloprasum Water Extract Against Oral Mucosa Cell Line (Gingival Cancer)
...Show More Authors

Gingival carcinoma is a malignant neoplasm affecting the oral mucosa and is associated with significant morbidity and mortality. Allium ampeloprasum var. porrum water extracts have gotten a lot of attention because of their bioactive components, such as polyphenols, flavonoids, and alkaloids, which have a variety of pharmacological activities, including antiproliferative actions. This study aimed to evaluate the histological and molecular effects of Allium ampeloprasum (leek) water extract on the proliferation of the murine gingival cancer cell line. Histological evaluation was conducted to examine morphological changes induced by extract treatment. Molecular mechanisms underlying the observed histological changes were investigated

... Show More
View Publication
Scopus Crossref
Publication Date
Sun Jan 01 2023
Journal Name
Physical Mesomechanics Of Condensed Matter: Physical Principles Of Multiscale Structure Formation And The Mechanisms Of Nonlinear Behavior: Meso2022
Calculation of radon gas concentrations in administration rooms for a number of schools in Diyala governorate
...Show More Authors

View Publication Preview PDF
Scopus Crossref
Publication Date
Sun Jan 30 2022
Journal Name
Heat Transfer
Theoretical and experimental investigation of a heat pipe heat exchanger for energy recovery of exhaust air
...Show More Authors

Heat pipes and two‐phase thermosyphon systems are passive heat transfer systems that employ a two‐phase cycle of a working fluid within a completely sealed system. Consequently, heat exchangers based on heat pipes have low thermal resistance and high effective thermal conductivity, which can reach up to the order of (105 W/(m K)). In energy recovery systems where the two streams should be unmixed, such as airconditioning systems of biological laboratories and operating rooms in hospitals, heat pipe heat exchangers (HPHEs) are recommended. In this study, an experimental and theoretical study was carried out on the thermal performance of an air‐to‐air HPHE filled with two refrigerants as working fluids, R22 and R407c. The heat pipe he

... Show More
Scopus (16)
Crossref (16)
Scopus Clarivate Crossref
Publication Date
Sat Dec 30 2023
Journal Name
مجلة نسق
Evaluating the Students’ Performance in the College of Education for Women in Using the Digital Transformation
...Show More Authors

This study aims at evaluating the performance of MA students in the College of Education for Women in using the digital transformation and identifying the significant difference in performance evaluation according to the variable of academic qualification (Master or PHD). In order to achieve the aim of the research the researcher prepared a questionnaire of 20 items, and this happens after the researcher's getting acquaintance of the literature of previous studies related to the variable of the research. The apparent validity of the items was examined by exposing them to 10 juries specialized in education, psychology and evaluation and measurement. The stability of the items was examined via two methods, the test-repetition and half-divisio

... Show More
View Publication
Publication Date
Mon Mar 15 2021
Journal Name
Energies
Intensifying the Charging Response of a Phase-Change Material with Twisted Fin Arrays in a Shell-And-Tube Storage System
...Show More Authors

A twisted-fin array as an innovative structure for intensifying the charging response of a phase-change material (PCM) within a shell-and-tube storage system is introduced in this work. A three-dimensional model describing the thermal management with charging phase change process in PCM was developed and numerically analyzed by the enthalpy-porosity method using commercial CFD software. Efficacy of the proposed structure of fins for performing better heat communication between the active heating surface and the adjacent layers of PCM was verified via comparing with conventional longitudinal fins within the same design limitations of fin material and volume usage. Optimization of the fin geometric parameters including the pitch, numb

... Show More
View Publication Preview PDF
Scopus (56)
Crossref (52)
Scopus Clarivate Crossref
Publication Date
Sun Dec 01 2019
Journal Name
Baghdad Science Journal
Studying the Crystal Structure, Topography, and Anti-bacterial of a Novel Titania (TiO2 NPs) Prepared by a Sol-gel Manner
...Show More Authors

In this research, titanium dioxide nanoparticles (TiO2 NPs) were prepared through the sol-gel process at an acidic medium (pH3).TiO2 nanoparticles were prepared from titanium trichloride (TiCl3) as a precursor with Ammonium hydroxide (NH4OH) with 1:3 ratio at 50 °C. The resulting gel was dried at 70 °C to obtain the Nanocrystalline powder. The powder from the drying process was treated thermally at temperatures 500 °C and 700 °C. The crystalline structure, surface morphology, and particle size were studied by using X-ray diffraction (XRD), Atomic Force Microscopy (AFM), and Scanning Electron Microscope (SEM). The results showed (anatase) phase of titanium dioxide with the average grain size

... Show More
View Publication Preview PDF
Scopus (6)
Crossref (3)
Scopus Clarivate Crossref
Publication Date
Sun Nov 16 2025
Journal Name
Lecture Notes In Networks And Systems
The Extent to Which Public Relations Departments in Government Institutions Use Artificial Intelligence Applications in Their Communication Activities: A Field Study
...Show More Authors

Abstract This study explores the extent to which public relations (PR) departments within Traqj governmental institutions are integrating artificial intelligence (AI) applications into their communication activities. The research adresses the growing importanc of AI in enhancing administrative efficieney, communication transparency, and stakeholder engagement. Adopting a descriptive research design, the study relied on an electtonic questionnaire distributed to PR profesionals across various ministries and government bodies, collecting 100 valid responses. The indings reveal that while younger PR practitioners are actively embracing AI, older employees show limited engagement. Most participants acquired AI-related skills through self- learn

... Show More
View Publication
Scopus Crossref