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 Dec 22 2019
Journal Name
Iraqi Journal Of Pharmaceutical Sciences ( P-issn 1683 - 3597 E-issn 2521 - 3512)
Assessment of Causality, Severity and Seriousness of Adverse Event Following Immunization in Iraq: A Retrospective Study Based on Iraqi
...Show More Authors

Immunization is one of the most cost-effective and successful public health applications. The results of immunization are difficult to see as the incidence of disease occurrence is low while adverse effects following the immunization are noticeable, particularly if the vaccine was given to apparently healthy person. High safety expectations of population regarding the vaccines so they are more prone to hesitancy regarding presence of even small risk of adverse events which may lead to loss of pub

... Show More
View Publication Preview PDF
Scopus (3)
Crossref (2)
Scopus Crossref
Publication Date
Mon Jan 28 2019
Journal Name
Journal Of Accounting And Financial Studies ( Jafs )
Effect of customer relationship Management on improving Financial Performance: An Applied Study in a Number of Iraq Private Banks
...Show More Authors

The research focuses on determining the role of customer relationship management in improving financial performance by surveying the opinions of a number of employees of a number of Iraqi private banks. The customer has become the focus of attention and the most important factors of success and profitability and competition. Therefore, decisions related to the customer are important decisions that support the process of making, And follow-up of administrative decisions, including financial decisions aimed at improving the financial performance of banks and distinguish them from competitors.    Thus, the techniques used in customer relations management programs to collect, analyze and use data and information have beco

... Show More
View Publication Preview PDF
Crossref (1)
Crossref
Publication Date
Fri Jul 01 2022
Journal Name
Advanced Powder Technology
Modification of FAU zeolite as an active heterogeneous catalyst for biodiesel production and theoretical considerations for kinetic modeling
...Show More Authors

View Publication
Scopus (35)
Crossref (36)
Scopus Clarivate Crossref
Publication Date
Thu Jan 02 2020
Journal Name
Journal Of The College Of Languages (jcl)
Analysis Of Elements Of The Iranian Story In The Story Of Rustom And Suhrab - A Stylistic Study: بررسی عناصر قصه ایرانی در داستان رستم و سهراب، با رویکرد سبک‌گرایی
...Show More Authors

Iranian stories have been one of the most important aspects   of Iranian society's culture and have reflected us as a mirror of all its cultural, societal and political dimensions.Among the important elements of the story can be the creation of space and the movement and the creation of characters and conflict and content and the angle of vision and landscape, language and subject. Studying the elements of the story leads to more understanding and determining the strength and skill of the author by studying the elements of his story. The story of Rustom and Suhrab is also one of the many stories in which the elements of the story are often noticed and show the skill of the great professor Al-Fardousi to benefit from these eleme

... Show More
View Publication Preview PDF
Crossref
Publication Date
Sat Apr 01 2023
Journal Name
Baghdad Science Journal
Development and Validation of a Simple and Sensitive Reverse-Phase High Performance Liquid Chromatographic Method for the Determination of Ibuprofen in Pharmaceutical Suspensions
...Show More Authors

The aim of this work was to develop and validate a rapid and low cost method for estimation of ibuprofen in pharmaceutical suspensions using Reverse-Phase High Performance Liquid Chromatography. The proposed method was conducted and validated according to International Conference on Harmonization (ICH) requirements. The chromatographic parameters were as follows: column of octyldecylsilyl C18 with dimensions (150 × 4.6) mm, mobile phase composed of acetonitrile with phosphoric acid with a ratio of 50 to 50 each using isocratic mode, flow rate of 1.5 mL/min and injection volume of 5 μL. The detection was carried out using UV detector at 220 nm. The method was validated and showed short retention time for ibuprofen peak at 7.651 min, wit

... Show More
View Publication Preview PDF
Scopus (2)
Crossref (1)
Scopus Crossref
Publication Date
Sun Jan 01 2017
Journal Name
International Journal Of Chem Tech Research
Synthesis of New Selective Electrodes for the Determination of Metronidazole Benzoate (MNZB) Based on a Molecularly Imprinted Polymer Combined With Poly Vinyl Chloride
...Show More Authors

Publication Date
Sat Dec 31 2022
Journal Name
Al-kindy College Medical Journal
A Role of Therapy that Targets Immune Checkpoint Proteins for the Treatment of Melanoma Brain Metastasis, Liver, Breast, Pancreatic Cancer and Pancreatic Adenocarcinoma
...Show More Authors

Checkpoint inhibitors are a type of immune therapy used to treat different types of cancers. These drugs block different checkpoint proteins, for example, CTLA-4, PD-1, and PD-L1 inhibitors.

They block proteins that stop the immune system from attacking the cancer cells.  Checkpoints are also described as a type of monoclonal antibody that antagonizes binding between B7 to CTLA-4 and PD-L1 to PD-1.

 Immune checkpoint inhibitors are used to treat BARCA mutated triple-negative breast cancer (TNBCS) in patients who do not respond to chemotherapy, and also in the treatment of highly mutated and solid tumors such as brain tumors, liver, and pancreatic cancers.

Immune checkpoint inhibitors exhibit an effect on solid tumo

... Show More
View Publication Preview PDF
Crossref (1)
Crossref
Publication Date
Thu Aug 20 2020
Journal Name
Geosciences
Thematic Maps for the Variation of Bearing Capacity of Soil Using SPTs and MATLAB
...Show More Authors

The current study involves placing 135 boreholes drilled to a depth of 10 m below the existing ground level. Three standard penetration tests (SPT) are performed at depths of 1.5, 6, and 9.5 m for each borehole. To produce thematic maps with coordinates and depths for the bearing capacity variation of the soil, a numerical analysis was conducted using MATLAB software. Despite several-order interpolation polynomials being used to estimate the bearing capacity of soil, the first-order polynomial was the best among the other trials due to its simplicity and fast calculations. Additionally, the root mean squared error (RMSE) was almost the same for the all of the tried models. The results of the study can be summarized by the production

... Show More
View Publication
Crossref (24)
Crossref
Publication Date
Tue Mar 28 2017
Journal Name
Iraqi Journal Of Pharmaceutical Sciences ( P-issn 1683 - 3597 E-issn 2521 - 3512)
Serratiopeptidase a Hope in a Rapid and Better Improvement of Inflammatory Acne Vulgaris
...Show More Authors

Acne vulgaris is a very common, chronic disorder, involving inflammation of the pilosebaceous units that can be varied in presentation and difficult to treat. Inflammatory acne may yield both scarring and pigmentary changes so early and adequate therapy will, in all cases, decrease its severity and may entirely suppress this disease. Serratiopeptidase has anti-inflammatory, anti-edemic and fibrinolytic activity and acts rapidly on localized inflammation. Serratiopeptidase was added in aim to hasten acne resolution. During March to July 2010, A comparative study for a 50 healthy patient suffering from acne was divided into 2 groups: 1st group treated by common acne modalities and the 2nd one with same modalities

... Show More
View Publication Preview PDF
Crossref (1)
Crossref
Publication Date
Thu Oct 31 2013
Journal Name
Al-khwarizmi Engineering Journal
Aeroelastic Behavior of a Wind Turbine Blade by a Fluid -Structure Interaction Analysis
...Show More Authors

In this paper, a numerical model for fluid-structure interaction (FSI) analysis is developed for investigating the aeroelastic response of a single wind turbine blade. The Blade Element Momentum (BEM) theory was adopted to calculate the aerodynamic forces considering the effects of wind shear and tower shadow. The wind turbine blade was modeled as a rotating cantilever beam discretized using Finite Element Method (FEM) to analyze the deformation and vibration of the blade. The aeroelastic response of the blade was obtained by coupling these aerodynamic and structural models using a coupled BEM-FEM program written in MATLAB. The governing FSI equations of motion are iteratively calculated at each time step, through exchanging data between

... Show More
View Publication Preview PDF