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
Fri Sep 30 2022
Journal Name
Iraqi Journal Of Chemical And Petroleum Engineering
Cadmium Removal Using Bio-Electrochemical Reactor with Packed Bed Rotating Cylindrical Cathode: A Kinetics Study
...Show More Authors

   The kinetics of removing cadmium from aqueous solutions was studied using a bio-electrochemical reactor with a packed bed rotating cylindrical cathode. The effect of applied voltage, initial concentration of cadmium, cathode rotation speed, and pH on the reaction rate constant (k) was studied. The results showed that the cathodic deposition occurred under the control of mass transfer for all applied voltage values ​​used in this research. Accordingly, the relationship between logarithmic concentration gradient with time can be represented by a first-order kinetic rate equation. It was found that the rate constant (k) depends on the applied voltage, the initial cadmium concentration, the pH and the rotational speed of cathode. It

... Show More
View Publication Preview PDF
Crossref (1)
Crossref
Publication Date
Mon Oct 02 2023
Journal Name
Journal Of Engineering
Transport Assessment Using Bayesian Method to Determine Ride-Hailing in Kula Lumpur: A Case Study
...Show More Authors

This research was designed to investigate the factors affecting the frequency of use of ride-hailing in a fast-growing metropolitan region in Southeast Asia, Kuala Lumpur. An intercept survey was used to conduct this study in three potential locations that were acknowledged by one of the most famous ride-hailing companies in Kuala Lumpur. This study used non-parametric and machine learning techniques to analyze the data, including the Pearson chi-square test and Bayesian Network. From 38 statements (input variables), the Pearson chi-square test identified 14 variables as the most important. These variables were used as predictors in developing a BN model that predicts the probability of weekly usage frequency of ride-hai

... Show More
View Publication Preview PDF
Crossref
Publication Date
Sat Apr 02 2022
Journal Name
Neuroquantology
The Role of Neudesin as a Novel Biomarker – in Iraqi Patients with Parkinson's Disease and Osteoporosis
...Show More Authors

Neuron-derived neurotrophic factor [NENF], a human plasma neurotrophic factor, also increases neurotrophic activity in conjunction with Parkinson's disease-related proteins in Neudesin. Although Neudesin (neuron-derived neurotrophic secreted protein) is a member of the membrane-associated progesterone receptor (MAPR) protein subclass, it is not evolutionary related to the other members of the same family. The expression of Neudesin is found in both brain and spinal cord from embryonic stages to adulthood, as w Neudesin levels in Parkinson's patients with osteoporosis disease and Parkinson's patients without osteoporosis disease, as well as the relationship between Neudesin levels, Anthropometric and Clinical Features (Age, Gender, BMI) and

... Show More
View Publication
Crossref
Publication Date
Sun Jan 01 2023
Journal Name
Journal Of Pakistan Association Of Dermatologists
The role of epigenetics in immunosuppression in patients with infectious diseases as a fascinating applied observation
...Show More Authors

Scopus
Publication Date
Mon Apr 04 2022
Journal Name
Neuroquantology
The Role of Adropin as a Novel Biomarker in Iraqi Patients with Parkinson's Disease and Osteoporosis
...Show More Authors

Publication Date
Tue Apr 02 2024
Journal Name
Engineering, Technology & Applied Science Research
Two Proposed Models for Face Recognition: Achieving High Accuracy and Speed with Artificial Intelligence
...Show More Authors

In light of the development in computer science and modern technologies, the impersonation crime rate has increased. Consequently, face recognition technology and biometric systems have been employed for security purposes in a variety of applications including human-computer interaction, surveillance systems, etc. Building an advanced sophisticated model to tackle impersonation-related crimes is essential. This study proposes classification Machine Learning (ML) and Deep Learning (DL) models, utilizing Viola-Jones, Linear Discriminant Analysis (LDA), Mutual Information (MI), and Analysis of Variance (ANOVA) techniques. The two proposed facial classification systems are J48 with LDA feature extraction method as input, and a one-dimen

... Show More
View Publication Preview PDF
Scopus (9)
Crossref (10)
Scopus Clarivate Crossref
Publication Date
Mon Jun 15 2020
Journal Name
Al-academy
Religious references to art of miniatures In the Iranian school (Behzad is a model): عبدالرزاق جبار رحيل
...Show More Authors

The study examines the religious references of the art of miniatures in the Iranian school "Bahzad model" completed in Iran during the twelfth century AH, according to the controls and characteristics of the authoritative references. The researcher presented the problem of research, its importance, the need for it and its purpose, defined the terms in the research. The theoretical framework came with three investigations. The first topic of the concept of the reference in the field of knowledge, which concluded the most important features of the reference, is that each symbolic existence corresponds to a real existence and symbolic presence is an input to the realization of the reference. The reference then becomes a sign that acts as a

... Show More
View Publication Preview PDF
Crossref
Publication Date
Tue Dec 24 2024
Journal Name
Malaysian Journal Of Mathematical Sciences
Exploring the Role of Hunting Cooperation, and Fear in a Prey-Predator Model with Two Age Stages
...Show More Authors

The aim of this study is to utilize the behavior of a mathematical model consisting of three-species with Lotka Volterra functional response with incorporating of fear and hunting cooperation factors with both juvenile and adult predators. The existence of equilibrium points of the system was discussed the conditions with variables. The behavior of model referred by local stability in nearness of any an equilibrium point and the conditions for the method of approximating the solution has been studied locally. We define a suitable Lyapunov function that covers every element of the nonlinear system and illustrate that it works. The effect of the death factor was observed in some periods, leading to non-stability. To confirm the theore

... Show More
View Publication
Clarivate Crossref
Publication Date
Sat Feb 01 2014
Journal Name
Journal Of Economics And Administrative Sciences
Strategic Human Resource Management Practices and their reflections for Organizational Performance Improvement A Survey Study of the views of a sample of Managers Baghdad Soft Drinks company/ Zafaraniya
...Show More Authors

The aims of research is to identify the role of strategic human resource management Practices in organizational performance improvement in the Baghdad soft drinks company, as well as the implications of the results for both managers and practitioners.

In order to achieve the objectives of the research, the researcher designed questionnaire included (40) items to collect the initial data from the research sample consisting of (53) Single. In light of that has been collecting and analyzing data and test hypotheses using the statistical package for Social Sciences (SPSS21), and use a number of statistical methods to achieve the goal of the research, including the means, standard deviations and simple correla

... Show More
View Publication Preview PDF
Crossref
Publication Date
Wed Jun 30 2021
Journal Name
Iraqi Journal Of Chemical And Petroleum Engineering
Advanced Study of Promoted Pt /SAPO-11 Catalyst for Hydroisomerization of the n-Decane Model and Lube Oil
...Show More Authors

   SAPO-11 is synthesized from silicoaluminophosphate in the presence of di-n-propylamine as a template. The results show that the sample obtained has good crystallinity, 396m2/g BET surface area, and 0.35 cm3/g pore volume. The hydroisomerization activity of (0.25)Pt (1)Zr (0.5)W/SAPO-11 catalyst was determined using n-decane and base oil. All hydroisomerization experiments of n-decane were achieved at a fixed bed plug flow reactor at a temperature range of 200-275°C and  LHSV 0.5-2h-1.  The results show that the n-decane conversion increases with increasing temperature and decreasing LHSV, the maximum conversion of 66.7 % was achieved at temperature 275°C and LHSV of 0.5 h-1

... Show More
View Publication Preview PDF
Crossref (1)
Crossref