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 Sep 27 2020
Journal Name
Iraqi National Journal Of Nursing Specialties
Effectiveness of an Instructional Program Concerning Healthy Lifestyle on Patients’ Attitudes after Percutaneous Coronary Intervention at Cardiac Centers in Baghdad City
...Show More Authors

Abstract:

Objective: The study’s aim to evaluate the effectiveness of instructional program about healthy lifestyle on patients’ attitudes after undergoing percutaneous coronary intervention.

Methodology: Quasi-experimental design/ has been utilized for the current study starting from December 2018 to March 2020 to achieve the objectives of the study. Non-probability (purposive) sample of 60 patients was divided into intervention and control groups. Data were analyzed by the application of descriptive and inferential statistical methods.

Results: findings reported that before intervention both study and control groups demonstrated low total mean of score relat

... Show More
View Publication Preview PDF
Publication Date
Fri Mar 01 2019
Journal Name
Iraqi Journal Of Physics
Structural and optical properties of Fe- doped ZnO thin films prepared by Sol–Gel spin coating process and their photocatalytic activities
...Show More Authors

Pure and Fe-doped zinc oxide nanocrystalline films were prepared
via a sol–gel method using -
C for 2 h.
The thin films were prepared and characterized by X-ray diffraction
(XRD), atomic force microscopy (AFM), field emission scanning
electron microscopy (FE-SEM) and UV- visible spectroscopy. The
XRD results showed that ZnO has hexagonal wurtzite structure and
the Fe ions were well incorporated into the ZnO structure. As the Fe
level increased from 2 wt% to 8 wt%, the crystallite size reduced in
comparison with the pure ZnO. The transmittance spectra were then
recorded at wavelengths ranging from 300 nm to 1000 nm. The
optical band gap energy of spin-coated films also decreased as Fe
doping concentra

... Show More
View Publication Preview PDF
Crossref (1)
Crossref
Publication Date
Sat Jan 01 2022
Journal Name
Journal Of The Mechanical Behavior Of Materials
Numerical modeling of single closed and open-ended pipe pile embedded in dry soil layers under coupled static and dynamic loadings
...Show More Authors
Abstract<p>For the design of a deep foundation, piles are presumed to transfer the axial and lateral loads into the ground. However, the effects of the combined loads are generally ignored in engineering practice since there are uncertainties to the precise definition of soil–pile interactions. Hence, for technical discussions of the soil–pile interactions due to dynamic loads, a three-dimensional finite element model was developed to evaluate the soil pile performance based on the 1 g shaking table test. The static loads consisted of 50% of the allowable vertical pile capacity and 50% of the allowable lateral pile capacity. The dynamic loads were taken from the recorded data of the Kobe e</p> ... Show More
Scopus (12)
Crossref (8)
Scopus Clarivate Crossref
Publication Date
Mon Feb 01 2016
Journal Name
Journal Of Engineering
Impact of Different H/D Ratio on Axial Gas Holdup Measured by Four-Tips Optical Fiber Probe in Slurry Bubble Column
...Show More Authors

In wide range of chemical, petrochemical and energy processes, it is not possible to manage without slurry bubble column reactors. In this investigation, time average local gas holdup was recorded for three different height to diameter (H/D) ratios 3, 4 and 5 in 18" diameter slurry bubble column. Air-water-glass beads system was used with superficial velocity up to 0.24 m/s. the gas holdup was measured using 4-tips optical fiber probe technique. The results show that the axial gas holdup increases almost linearly with the superficial gas velocity in 0.08 m/s and levels off with a further increase of velocity. A comparison of the present data with those reported for other slurry bubble column having diameters larger than

... Show More
View Publication Preview PDF
Publication Date
Mon Jun 01 2009
Journal Name
Al-khwarizmi Engineering Journal
Effect of Adding Alcohols and Gas Velocity on Gas Hold up and Mass Transfer Coefficient in Bubble Columns with Draught Tube
...Show More Authors

     The bubble columns are widely used as a two or three phase reactor in industrial chemical process such as absorption, biochemical reactions, coal liquefaction, etc. To design such a column, two main parameters should be taken in consideration, the gas hold-up (), and the liquid phase mass transfer coefficient KLa. The study includes the effect of gas velocity and the addition of alcohols on gas hold-up and mass transfer coefficient in bubble column with draught tube when the length of the column is 1.5m and the ratio of the draught tube diameter to the column diameter equals 0.5 and the air dispersion into the base of the draught tube using a multi hole tuyere is equivalent to a diameter of 0.15 mm and

... Show More
View Publication Preview PDF
Publication Date
Tue Sep 01 2020
Journal Name
Biochemical And Cellular Archives
SYNTHESIS, SPECTRAL AND THERMAL CHARACTERIZATION OF NI(II), CU(II) AND ZN(II) COMPLEXES WITH NEW LIGAND TOWARDS POTENTIAL BIOLOGICAL APPLICATION
...Show More Authors

Series of new complexes of the type [M2 (L)Cl4 ] are prepared from the new ligand[N1 ,N4 -bis(benzo[d]thiazol-2- yl)succinamide (L) derived from ethan-1,2-dicarbonyl chloride and 2-aminobenzothiozole,where, M= Ni(ii), Cu(ii) and Zn(ii) alsocomplexes of mix-ligands, the type [M(L)(8-HQ)]Cl, where, M = Ni(ii), Cu(ii) and Zn(ii),8-HQ= 8-Hydroxyquinoline. Chemical forms are obtained from their 1 H, 13CNMR, Mass spectra (for (L)), FT-IR and U.V spectrum, melting point, molar conduct.Using flame (AA), % M is determined in the complexes.The content of C, H, N and S in the (L) and its complexes was specified. Magnetic susceptibility and thermal analysis (TGA) of prepared compounds were measured.The propose geometry for all complexes[M2 (L)Cl4 ] wa

... Show More
Publication Date
Mon Sep 30 2024
Journal Name
Iraqi Journal For Applied Sciences
Examining Metal Complexes Formed from New Schiff Base ‎Ligand ‎Derived from Benzene Carbaldehyde: Evaluation of Anti-‎biofilm and ‎Anti-bacterial Properties
...Show More Authors

One of the most difficult tasks in modern medical societies is the process of identifying a cure for many infectious diseases caused by drug-resistant microbes. Therefore, it has become necessary to discover new compounds that work in this regard. The currently prepared Schiff base, derived from thiazole, has a biological activity against bacteria and biofilms and its activity increases when it is associated with copper, zinc and platinum ions and forms metal complexes. This study highlights the synthesis and evaluation of novel biological compounds as inhibitors of bacterial growth and biofilms. A three newly complexes are resulting from the reaction of a new Schiff base ligand (LC) with metal ions (Zn, Cu, Pt). The new ligand (LC)

... Show More
View Publication
Crossref
Publication Date
Fri Aug 18 2023
Journal Name
Pharmacia
Synthesis, characterization, and antimicrobial evaluation of new Schiff bases derived from vanillic acid conjugated to heterocyclic 4H-1,2,4-triazole-3-thiol
...Show More Authors

A multistep synthesis was established for the preparation of a new vanillic acid-1, 2, 4-1triazole-3-thiol conjugate (4). Finally, several aromatized aldehydes reacted with compound (4) to produce Schiff bases derivatives (5–11). The purpose of this research is to prepare new vanillic acid derivatives with 1, 2, 4-triazole-3-thiol heterocyclic ring structures and to evaluate their antimicrobial activity in a preliminary assessment. Fourier-transform infrared (FT-IR) and proton nuclear magnetic resonance spectroscopy (1H-NMR) were used to verify the structures of the newly synthesized compounds. all the final synthesized compounds (

... Show More
View Publication
Scopus (10)
Crossref (3)
Scopus Clarivate Crossref
Publication Date
Mon Aug 05 2024
Journal Name
Food And Bioprocess Technology
Development of an Innovative Reinforced Food Packaging Film Based on Corn Starch/Hydroxypropyl Methylcellulose/Nanocrystalline Cellulose Incorporated with Nanogel Containing Quercetin
...Show More Authors

View Publication
Scopus (5)
Crossref (4)
Scopus Clarivate Crossref
Publication Date
Sat Feb 01 2020
Journal Name
Journal Of Water Process Engineering
Biochemical performance modelling of non-vegetated and vegetated vertical subsurface-flow constructed wetlands treating municipal wastewater in hot and dry climate
...Show More Authors

Scopus (34)
Crossref (33)
Scopus Clarivate Crossref