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 Sep 01 2022
Journal Name
Natural Product Research
Synthesis, molecular docking and anti-inflammatory evaluation of new trisubstituted pyrazoline derivatives bearing benzenesulfonamide moiety
...Show More Authors

View Publication
Scopus (5)
Crossref (5)
Scopus Clarivate Crossref
Publication Date
Mon Jan 02 2017
Journal Name
Al-academy
Style and the jump in industrial product design - a comparative study
...Show More Authors

Find cares studying ways in the development of industrial products and designs: the way the progressive development (how typical) and root development (jump design), was the aim of the research: to determine the effectiveness of the pattern and the jump in the development of designs and industrial products. After a process of analysis of a sample of research and two models of contemporary household electrical appliances, it was reached a set of findings and conclusions including:1-leaping designs changed a lot of entrenched perceptions of the user on how the product works and its use and the size and shape of the product, revealing him about the possibilities of sophisticated relationships with the product, while keeping the typical desi

... Show More
View Publication Preview PDF
Crossref
Publication Date
Thu Feb 07 2019
Journal Name
Iraqi Journal Of Laser
Gingival Enlargement Management using Diode Laser 940 nm and Conventional Scalpel Technique (A Comparative Study)
...Show More Authors

Diode lasers are becoming popular in periodontal surgery due to their highly absorption by pigments such as melanin and hemoglobin their weak absorption by water and hydroxyapatite makes them safe to be used around dental hard tissues. Objective: The aim of the present study was to evaluate the efficiency of diode laser in performing gingivectomy in comparison to conventional scalpel technique in patients with chronic inflammatory enlargement. Materials and methods: Thirty patients were selected for this study. All of them required surgical treatment of gingival enlargements and were randomly divided into two groups: Control group (treated by scalpel and include sixteen patients) and study group (treated with diode laser 940nm and includ

... Show More
View Publication Preview PDF
Publication Date
Wed May 15 2024
Journal Name
International Journal Of Religion
The Theory of Quantity in Measures and Scales a Comparative Jurisprudential Study
...Show More Authors

Every body has a size and mass that distinguishes it from others and makes it different from others. Some of these bodies are huge and large in size, and some are small and light in weight. Among these masses and bodies are some that are dealt with by their size and weight, each according to its quantity, weight, and cheapness. This is why they created quantities by which these weights and quantities could be estimated, so they used measures and weights for that. Objectives: The research aims to know some measures and weights, such as the wife’s maintenance, the amount of zakat, etc.I found it to be a widely spread topic, and widely used in the folds of jurisprudence. During my reading of jurisprudence books, I found jurists using many qu

... Show More
View Publication
Crossref
Publication Date
Thu May 18 2023
Journal Name
Journal Of Engineering
A Comparative Study of Single-Constraint Routing in Wireless Mesh Networks Using Different Dynamic Programming Algorithms
...Show More Authors

Finding the shortest route in wireless mesh networks is an important aspect. Many techniques are used to solve this problem like dynamic programming, evolutionary algorithms, weighted-sum techniques, and others. In this paper, we use dynamic programming techniques to find the shortest path in wireless mesh networks due to their generality, reduction of complexity and facilitation of numerical computation, simplicity in incorporating constraints, and their onformity to the stochastic nature of some problems. The routing problem is a multi-objective optimization problem with some constraints such as path capacity and end-to-end delay. Single-constraint routing problems and solutions using Dijkstra, Bellman-Ford, and Floyd-Warshall algorith

... Show More
View Publication Preview PDF
Crossref (1)
Crossref
Publication Date
Thu Jun 01 2017
Journal Name
كلية التربية للبنات
The rights of orphans in the Old Testament and Islam, a Comparative Study
...Show More Authors

Allah Almighty has aggrandized the position of orphans and elevated their status in the society and has given the graces for those who sponsor the orphan and care for and protecting them, even those who rub their heads. The divine care is manifested in the verses of the Holy Bible and the Holy Quran. Therefore, the whole world cared for the orphan, and called for the rights of the orphans in the conferences and the channels. But all that was little effort that does not meet what the orphan need and some were only ink on paper that were not applied. All that mentioned above is necessary in dealing with the study (the rights of orphans in the Old Testament and Islam, a Comparative Study). The study was divided into a Preface and four inquirie

... Show More
Preview PDF
Publication Date
Wed Dec 01 2010
Journal Name
Journal Of Economics And Administrative Sciences
Openness Management by Figures as a Model of Integrity and Transparency
...Show More Authors

Competitive advantage is a substantial  strategic objective for organizations. It requires high levels in the quality of products and services provided to customers, continuous improvement of costing , care for creativity and innovative employees, and speed unique to the marketing and financial engineering, and business re-engineering processes. The situation in this area, requires actors to attract and develop human resources, including help in proper implementation of the strategic tasks that targeted by those institutions. According to the opinions and viewpoints of management scholars, the competitive advantage resource is the most important issue for organizations in the third millennium, which can be a

... Show More
View Publication Preview PDF
Crossref
Publication Date
Sat Jun 15 2024
Journal Name
Journal Of Legal Sciences
Criminal Protection of Human Genome “Human Gene Editing as a Model”
...Show More Authors

Lawful protection of the human gene conceded a moral concern regarding the future of existence human. After the discovery of the human genetic map, scientific experiments and research related to the human gene increased, negative applications of genetic engineering  in particular that violate essential human rights,  the right to human dignity to be specific. These practices represent actual challenges to the existence and diversity of current and future generations. Therefore, the presence of legal rules at the domestic and global levels is an absolute necessity to prohibit these threats and determine civil and criminal accountability for those who infringe any laws related to this issue.

View Publication
Publication Date
Sat Feb 09 2019
Journal Name
Journal Of The College Of Education For Women
A comparative Study to calculate the Runs Property in the encryption systems
...Show More Authors

Cryptographic applications demand much more of a pseudo-random-sequence
generator than do most other applications. Cryptographic randomness does not mean just
statistical randomness, although that is part of it. For a sequence to be cryptographically
secure pseudo-random, it must be unpredictable.
The random sequences should satisfy the basic randomness postulates; one of them is
the run postulate (sequences of the same bit). These sequences should have about the same
number of ones and zeros, about half the runs should be of length one, one quarter of length
two, one eighth of length three, and so on.The distribution of run lengths for zeros and ones
should be the same. These properties can be measured determinis

... Show More
View Publication Preview PDF
Publication Date
Tue Mar 28 2023
Journal Name
International Journal Of Dentistry
The Effect of Different Obturation Techniques in Primary Teeth on the Apical Microleakage using Endoflas: A Comparative In Vitro Study
...Show More Authors

Objectives. This study was carried out to quantitatively evaluate and compare the sealing ability of Endoflas by using differentobturation techniques. Materials and Methods. After 42 extracted primary maxillary incisors and canines were decoronated, theircanals were instrumented with K files of size ranging from #15 to #50. In accordance with the obturation technique, the sampleswere divided into three experimental groups, namely, group I: endodontic pressure syringe, group II: modified disposable syringe,and group III: reamer technique, and two control groups. Dye extraction method was used for leakage evaluation. Data wereanalyzed using one-way ANOVA and Dunnett’s T3 post hoc tests. The level of significance was set at p<0:05. Results.

... Show More
View Publication
Crossref (3)
Crossref