Search results for: ideal gas molecular movement (IGMM)

Authors: Cristina Azocar, Ivana Markova

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A survey of 565 male undergraduates examined the effects of exposure to social networking sites and entertainment media on young men’s body image. Exposure to social and to entertainment media was found to have negative effects on men’s body satisfaction, social comparison, and thin ideal internalization. Findings indicated significant differences in those men who were more exposed to social and to entertainment media than those who were not as exposed. Consistent with past studies, gay men were found to be more dissatisfied with their bodies than straight men. Gay men compared themselves to other better-looking individuals and internalized ideal body types seen in media significantly more than their straight counterparts. Surprisingly, straight men seem to care as much about their physical attractiveness/appearance as gay men do, but only in public settings such as at the beach, at athletic events (including gyms) and social events. Although on average ethnic groups were more similar than different, small but significant differences occurred with Asian men indicating significantly higher body dissatisfaction than White/European men and Middle Eastern/Arab men their counterparts. The study increases our knowledge about SNS and entertainment use and its associated body image, and body satisfaction affects among low-income ethnic minority men.

Keywords: body dissatisfaction, body image, entertainment media, gay men, race and ethnicity, social economic status, social comparison, social media

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Authors: Andrew Anis Fakhrey Mosaad

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Introduction: There are many different types of sleep disorders, each with serious implications for a person's health and a large financial burden on society. Method: This review offers a framework based on the International Classification of Sleep Disorders to aid in the diagnosis and treatment of sleep disorders. Differentiating between primary and secondary insomnia is covered, along with pharmacological and nonpharmacological therapy options. Common abnormalities of the circadian rhythm are mentioned along with their therapies, such as light therapy and chronotherapy. This article discusses the identification and management of periodic limb movement disorder and restless legs syndrome. The therapy of upper airway resistance syndrome and obstructive sleep apnea are the main topics of discussion. Conclusion: The range of narcolepsy symptoms and results, as well as diagnostic procedures and treatment, are discussed. The causes, outcomes, and treatments of many types of insomnias, such as sleep terrors, somnambulism, and rapid eye movement (REM) behavior sleep disorders, are discussed.

Keywords: diagnosis, treatment, sleep disorders, insomnia

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Authors: Ram V. Mohan, John Rivas-Murillo, Ahmed Mohamed, Wayne D. Hodo

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Cementitious materials, an excellent example of highly complex, heterogeneous material systems, are cement-based systems that include cement paste, mortar, and concrete that are heavily used in civil infrastructure; though commonly used are one of the most complex in terms of the material morphology and structure than most materials, for example, crystalline metals. Processes and features occurring at the nanometer sized morphological structures affect the performance, deformation/failure behavior at larger length scales. In addition, cementitious materials undergo chemical and morphological changes gaining strength during the transient hydration process. Hydration in cement is a very complex process creating complex microstructures and the associated molecular structures that vary with hydration. A fundamental understanding can be gained through multi-scale level modeling for the behavior and properties of cementitious materials starting from the material chemistry level atomistic scale to further explore their role and the manifested effects at larger length and engineering scales. This predictive modeling enables the understanding, and studying the influence of material chemistry level changes and nanomaterial additives on the expected resultant material characteristics and deformation behavior. Atomistic-molecular dynamic level modeling is required to couple material science to engineering mechanics. Starting at the molecular level a comprehensive description of the material’s chemistry is required to understand the fundamental properties that govern behavior occurring across each relevant length scale. Material chemistry level models and molecular dynamics modeling and simulations are employed in our work to describe the molecular-level chemistry features of calcium-silicate-hydrate (CSH), one of the key hydrated constituents of cement paste, their associated deformation and failure. The molecular level atomic structure for CSH can be represented by Jennite mineral structure. Jennite has been widely accepted by researchers and is typically used to represent the molecular structure of the CSH gel formed during the hydration of cement clinkers. This paper will focus on our recent work on the shear and compressive deformation and failure behavior of CSH represented by Jennite mineral structure that has been widely accepted by researchers and is typically used to represent the molecular structure of CSH formed during the hydration of cement clinkers. The deformation and failure behavior under shear and compression loading deformation in traditional hydrated CSH; effect of material chemistry changes on the predicted stress-strain behavior, transition from linear to non-linear behavior and identify the on-set of failure based on material chemistry structures of CSH Jennite and changes in its chemistry structure will be discussed.

Keywords: cementitious materials, deformation, failure, material chemistry modeling

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Authors: M. J. Gazapo Lapayese

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It is a well-established fact that terrorism is one of the foremost threats to present-day international security. The creation of tools or mechanisms for confronting it in an effective and efficient manner will only be possible by way of an objective assessment of the phenomenon. In order to achieve this, this paper has the following three main objectives: Firstly, setting out to find the reasons that have prevented the establishment of a universally accepted definition of terrorism, and consequently trying to outline the main features defining the face of the terrorist threat in order to discover the fundamental goals of what is now a serious blight on world society. Secondly, trying to explain the differences between a terrorist movement and a terrorist organisation, and the reasons for which a terrorist movement can be led to transform itself into an organisation. After analysing these motivations and the characteristics of a terrorist organisation, an example of the latter will be succinctly analysed to help the reader understand the ideas expressed. Lastly, discovering and exposing the factors that can lead to the appearance of terrorist tendencies, and discussing the most efficient and effective responses that can be given to this global security threat.

Keywords: responses, resilience, security, terrorism

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Authors: Rouhollah Radjabi, Mojtaba Zarei, Elham Sanatgar, Hossein Shouhani

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RAPD molecular markers in order to discrimination of the Iranian native Bombyx mori silkworm breeds were used. DNA extraction using phenol - chloroform was and the qualitative and quantitative measurements of extracted DNA and its dilution, the obtained bands on agarose gel 1.5 percent were marked and analyzed. Results showed that the bands are observed between 250-2500 bp and most bands have been observed as Gilani-orange, the lowest bands observed are Khorasani-lemon. Primer 3 with 100% polymorphism with the highest polymorphism and primer 2 with 61.5 polymorphism had the lowest percentage of polymorphism. Cluster analysis of races and placed them in three main groups, races Gilani - orange, Baghdad and Khorasani -pink if the first group, camel's thorn, Herati - yellow race was alone in the second group and Khorasani – lemon was alone in the third group. The greatest similarity between the races, between Khorasani- pink and Baghdad (0.64). RAPD markers have been determined different silkworm races based on various morphological or economic characteristics except geographic origin.

Keywords: silkworm, molecular marker, RAPD, Iran

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Authors: Jeong-Won Kang

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Graphene, a single-atom sheet, has been considered as the most promising material for making future nanoelectromechanical systems as well as purely electrical switching with graphene transistors. Graphene-based devices have advantages in scaled-up device fabrication due to the recent progress in large area graphene growth and lithographic patterning of graphene nanostructures. Here we investigated its mechanical responses of circular graphene nanoflake under the nanoindentation using classical molecular dynamics simulations. A correlation between the load and the indentation depth was constructed. The nanoindented force in this work was applied to the center point of the circular graphene nanoflake and then, the resonance frequency could be tuned by a nanoindented depth. We found the hardening or the softening of the graphene nanoflake during its nanoindented-deflections, and such properties were recognized by the shift of the resonance frequency. The calculated mechanical parameters in the force vs deflection plot were in good agreement with previous experimental and theoretical works. This proposed schematics can detect the pressure via the deflection change or/and the resonance frequency shift, and also have great potential for versatile applications in nanoelectromechanical systems.

Keywords: graphene, pressure sensor, circular graphene nanoflake, molecular dynamics

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Authors: Qiuhao Chang, Liangliang Huang, Xingru Wu

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In the United States, over 90% of the roads are paved with asphalt. The aging of asphalt is the most serious problem that causes the deterioration of asphalt pavement. Waste cooking oils (WCOs) have been found they can restore the properties of aged asphalt and promote the reuse of aged asphalt pavement. In our previous study, it was found the optimal WCO concentration to restore the aged asphalt sample should be in the range of 10~15 wt% of the aged asphalt sample. After the WCO concentration exceeds 15 wt%, as the WCO concentration increases, some important properties of the asphalt sample can be weakened by the addition of WCO, such as cohesion energy density, surface free energy density, bulk modulus, shear modulus, etc. However, maximizing the utilization of WCO can create environmental and economic benefits. Therefore, in this study, a new idea about using the waste polymer is another additive to restore the WCO modified asphalt that contains a high concentration of WCO (15-25 wt%) is proposed, which has never been reported before. In this way, both waste polymer and WCO can be utilized. The molecular dynamics simulation is used to study the effect of waste polymer on properties of WCO modified asphalt and understand the corresponding mechanism at the molecular level. The radial distribution function, self-diffusion, cohesion energy density, surface free energy density, bulk modulus, shear modulus, adhesion energy between asphalt and aggregate are analyzed to validate the feasibility of combining the waste polymer and WCO to restore the aged asphalt. Finally, the optimal concentration of waste polymer and WCO are determined.

Keywords: reclaim aged asphalt pavement, waste cooking oil, waste polymer, molecular dynamics simulation

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Authors: Adriana Piatti-Crocker

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Drawing on archival documentation, digital platforms, academic journals, and reports, this research will explore the diffusion of a protest movement in Latin America. Starting in Argentina in 2015, this paper will explain how the hashtag #NiUnaMenos (“Not One Woman Less”), created to combat violence against women and girls, led to the spread of a regionwide movement. A year after its introduction, hundreds of thousands of activists mobilized on the streets of major cities in Latin America. Movements arose to protest against specific circumstances and contexts under the hashtag #NiUnaMenos, but the main goal of all of these protests was to fight against misogynist violence. Moreover, unlike previous social movements, the use of social media, such as Facebook, Instagram, Whatsapp, and Twitter, changed the depth and scope of these protests and led to an unprecedented speed in helping transmit their messages, strategies, identities, and goals.

Keywords: social protests, #NiUnaMenos ( Not one woman less), diffusion of social protests, protests and mysoginist violence

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Authors: Majed Zobairy, Payam Mohammadpanahi

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Introduction: Skill movement education is one of extremely important duty for sport coaches and sport teachers. Researchers have done lots of studies in this filed to gain the best methodology in movement learning. One of the essential aspects in skill movement education is observational learning. Observational learning, or learning by watching demonstrations, has been characterized as one of the most important methods by which people learn variety of skill and behaviours.The purpose of this study was determined the effect of observational practice on the volleyball service learning with emphasis on the Role of Self–Efficacy. Methods: The Sample consisted of100 male students was assigned accessible sampling technique and homogeneous manner with emphasis on the Role of Self–Efficacy level to 4 groups. The first group performed physical training, the second group performed observational practice task, the third practiced physically and observationally and the fourth group served as the control group. The experimental groups practiced in a one day acquisition and performed the retention task, after 72 hours. Kolmogorov-Smirnov test and independent t-test were used for Statistical analyses. Results and Discussion: Results shows that observation practice task group can significantly improve volleyball services skills acquisition (T=7.73). Also mixed group (physically and observationally) is significantly better than control group regarding to volleyball services skills acquisition (T=7.04). Conclusion: Results have shown observation practice task group and mixed group are significantly better than control group in acquisition test. The present results are in line with previous studies, suggesting that observation learning can improve performance. On the other hand, results shows that self-efficacy level significantly effect on acquisition movement skill. In other words, high self-efficacy is important factor in skill learning level in volleyball service.

Keywords: observational practice, volleyball service, self–efficacy, sport science

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Authors: Khaled Bahgat

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In the present work, the characterization of 4-Amino-3-phenyl-1H-1,2,4-triazole-5(4H)-thione (APTT) molecule was carried out by quantum chemical method and vibrational spectral techniques. The FT-IR (4000–400 cm_1) and FT-Raman (4000–100 cm_1) spectra of APTT were recorded in solid phase. The UV–Vis absorption spectrum of the APTT was recorded in the range of 200–400 nm. The molecular geometry, harmonic vibrational frequencies and bonding features of APTT in the ground state have been calculated by HF and DFT methods using 6-311++G(d,p) basis set. The complete vibrational frequency assignments were made by normal coordinate analysis (NCA) following the scaled quantum mechanical force field methodology (SQMF). The molecular stability and bond strength were investigated by applying the natural bond orbital analysis (NBO) and natural localized molecular orbital (NLMO) analysis. The electronic properties, such as excitation energies, absorption wavelength, HOMO and LUMO energies were performed by time depended DFT (TD-DFT) approach. The 1H and 13C nuclear magnetic resonance chemical shift of the molecule were calculated using the gauge-including atomic orbital (GIAO) method and compared with experimental results. Finally, the calculation results were analyzed to simulate infrared, FT-Raman and UV spectra of the title compound which shows better agreement with observed spectra.

Keywords: 4-amino-3-phenyl-1H-1, 2, 4-triazole-5(4H)-thione, vibrational assignments, normal coordinate analysis, quantum mechanical calculations

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Authors: Sebastian Gerber, Julian Fesel, Christian Zimmer, Pauline Yzombard, Daniel Comparat, Michael Doser

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Molecular anions play a central role in a wide range of fields: from atmospheric and interstellar science, anionic superhalogens to the chemistry of highly correlated systems. However, up to now the synthesis of negative ions in a controlled manner at ultracold temperatures, relevant for the processes in which they are involved, is currently limited to a few Kelvin by supersonic beam expansion followed by resistive, buffer gas or electron cooling in cryogenic environments. We present a realistic scheme for laser cooling of C2- molecules to sub-Kelvin temperatures, which has so far only been achieved for a few neutral diatomic molecules. The generation of a pulsed source of C2- and subsequent laser cooling techniques of C2- molecules confined in a Penning trap are reviewed. Further, laser cooling of one anionic species would allow to sympathetically cool other molecular anions, electrons and antiprotons that are confined in the same trapping potential. In this presentation the status of the experiment and the feasibility of C2- sympathetic Doppler laser cooling, photo-detachment cooling and AC-Stark Sisyphus cooling will be reviewed.

Keywords: antiprotons, anions, cooling of ions and molecules, Doppler cooling, photo-detachment, penning trap, Sisyphus cooling, sympathetic cooling

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Authors: Leonardo Dias Cruz

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The advent of web 2.0 has enabled users to engage in translocal and transtemporal interactions in which meanings can be constantly (re)constructed. The fluidity of such interactions in the time-space spectrum makes it evident that D/discourses are always in movement and that here-and-now discursive practices are always linked to macro Discourses in social structures. Considering these assumptions, this study aims at exploring the social construction of masculinities in light of feminist D/discourses in online interactions. The data used are a series of comments from readers of articles posted in a website for (projected) male audiences. In order to approach the movable and fluid nature of such interactions, I examine the data through the lens of processes of entextualization, social positioning and indexical cues. The analysis explores the interactions as social arenas in which struggles for the control over entextualization processes are clearly noticeable. Moreover, two main stances are perceived: one that legitimates male’s participation in Feminism and one that rejects such participation.

Keywords: entextualization, feminism, masculinities, positionings

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Authors: Luis Fernando Pinedo-Lomeli, Rosa Martha Lopez-Gutierrez, Jose Antonio Michel-Macarty, Cesar Cruz-Hernandez, Liliana Cardoza-Avendaño, Humberto Cruz-Hernandez

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Robots are working in industry and services performing repetitive or dangerous tasks, however, when flexible movement capabilities and complex tasks are required, the use of many robots is needed. Also, productivity can be improved by reducing times to perform tasks. In the last years, a lot of effort has been invested in research and development of collective control of mobile robots. This interest is justified as there are many advantages when two or more robots are collaborating in a particular task. Some examples are: cleaning toxic waste, transportation and manipulation of objects, exploration, and surveillance, search and rescue. In this work a study of collective movements of mobile robots is presented. A solution of collisions avoidance is developed. This solution is levered on a communication implementation that allows coordinate movements in different paths were avoiding obstacles.

Keywords: synchronization, communication, robots, legos

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Authors: Vahid Bairami Rad

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Due to the tremendous progress in computer technology in the last decades, the capabilities of computers increased enormously and working with a computer became a normal activity for nearly everybody. With all the possibilities a computer can offer, humans and their interaction with computers are now a limiting factor. This gave rise to a lot of research in the field of HCI (human computer interaction) aiming to make interaction easier, more intuitive, and more efficient. To research eye gaze based interfaces it is necessary to understand both sides of the interaction–the human eye and the eye tracker. The first section gives an overview on the anatomy of the eye. The second section accuracy and calibration issue. The subsequent section presents data from a user study where eye movements have been recorded while watching a video and while surfing the Internet. Statistics on the eye movement during these tasks for several individuals provide typical values and ranges for fixation times and saccade lengths and are the foundation for discussions in later chapters. The data also reveal typical limitations of eye trackers.

Keywords: human computer interaction, gaze tracking, calibration, eye movement

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Authors: Lidija R. Jevrić, Sanja O. Podunavac-Kuzmanović, Strahinja Z. Kovačević

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Quantitative structure-retention relationship (QSRR) analysis was used to predict the chromatographic behavior of s-triazine derivatives by using theoretical descriptors computed from the chemical structure. Fundamental basis of the reported investigation is to relate molecular topological descriptors with chromatographic behavior of s-triazine derivatives obtained by reversed-phase (RP) thin layer chromatography (TLC) on silica gel impregnated with paraffin oil and applied ethanol-water (φ = 0.5-0.8; v/v). Retention parameter (RM0) of 14 investigated s-triazine derivatives was used as dependent variable while simple connectivity index different orders were used as independent variables. The best QSRR model for predicting RM0 value was obtained with simple third order connectivity index (3χ) in the second-degree polynomial equation. Numerical values of the correlation coefficient (r=0.915), Fisher's value (F=28.34) and root mean square error (RMSE = 0.36) indicate that model is statistically significant. In order to test the predictive power of the QSRR model leave-one-out cross-validation technique has been applied. The parameters of the internal cross-validation analysis (r2CV=0.79, r2adj=0.81, PRESS=1.89) reflect the high predictive ability of the generated model and it confirms that can be used to predict RM0 value. Multivariate classification technique, hierarchical cluster analysis (HCA), has been applied in order to group molecules according to their molecular connectivity indices. HCA is a descriptive statistical method and it is the most frequently used for important area of data processing such is classification. The HCA performed on simple molecular connectivity indices obtained from the 2D structure of investigated s-triazine compounds resulted in two main clusters in which compounds molecules were grouped according to the number of atoms in the molecule. This is in agreement with the fact that these descriptors were calculated on the basis of the number of atoms in the molecule of the investigated s-triazine derivatives.

Keywords: s-triazines, QSRR, chemometrics, chromatography, molecular descriptors

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Authors: Muhammad Fairul Azreen Mohd Zahid

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Speech, text, and movement intensify aspects of creating choreography by connecting with emotional entanglements, tradition, literature, and other texts. This research focuses on the practice as research that will prioritise the choreography process as an inquiry approach. With the driven context, the study intervenes in critical conjunctions of choreographic theory, bringing together new reflections on the moving body, spaces of action, as well as intertextuality between text and movements in making choreography. Throughout the process, the researcher will introduce the level of deliberation from speech through movements and text to express emotion within a narrative context of an “illocutionary act.” This practice as research will produce a different meaning from the “utterance text” to “utterance movements” in the perspective of speech acts theory by J.L Austin based on fragmented text from “pidato adat” which has been used as opening speech in Randai. Looking at the theory of deconstruction by Jacque Derrida also will give a different meaning from the text. Nevertheless, the process of creating the choreography will also help to lay the basic normative structure implicit in “constative” (statement text/movement) and “performative” (command text/movement). Through this process, the researcher will also look at several methods of using text from two works by Joseph Gonzales, “Becoming King-The Pakyung Revisited” and Crystal Pite's “The Statement,” as references to produce different methods in making choreography. The perspective from the semiotic foundation will support how occurrences within dance discourses as texts through a semiotic lens. The method used in this research is qualitative, which includes an interview and simulation of the concept to get an outcome.

Keywords: intertextuality, choreography, speech act, performative, deconstruction

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Authors: Hafila Banu

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Minimalism is a postmodern style movement which emerged in the 50s of the twentieth century, but it was rapidly growing in the years of 60s and 70s. Minimalism is defined as the concept of minimizing distractions from what is truly valuable or essential. On the same grounds, works of minimalism offer a direct view at and raises questions about the true nature of the subject or object inviting the viewer to consider it for it for the real shape, a thought, a movement reminding us to focus on what is really important. The Architecture of Minimalism is characterized by an economy with materials , focusing on building quality with considerations for ‘essences’ as light, form, detail of material, texture, space and scale, place and human conditions . The research of this paper is mainly into the basis of designing a minimalistic mosque in India while analysing the parameters for the design from the matching characteristics of Islamic architecture in specific to a mosque and the minimalism. Therefore, the paper is about the mosque architecture and minimalism and of their underlying principles, matching characteristics and design goals.

Keywords: Islamic architecture, minimalism, minimalistic mosque, mosque in India

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Authors: Hassan Nour, Nouh Mounadi, Oussama Abchir, Belaidi Salah, Samir Chtita

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Cholinesterase enzymes are biological catalysts essential for the transformation of acetylcholine, which is a neurotransmitter implicated in memory and learning, into acetic acid and choline, altering the neurotransmission process in Alzheimer’s disease patients. Therefore, inhibition of cholinesterase enzymes is a relevant strategy for the symptomatic treatment of Alzheimer’s disease. The current investigation aims to explore potential Cholinesterase (ChE) inhibitors through a comprehensive computational approach. Forty-nine phytoconstituents extracted from Cannabis sativa L were in-silico screened using molecular docking, pharmacokinetic and toxicological analysis to evaluate their possible inhibitory effect towards the cholinesterase enzymes. Two phytoconstituents belonging to cannabinoid derivatives were revealed to be promising candidates for Alzheimer therapy by acting as cholinesterase inhibitors. They have exhibited high binding affinities towards the cholinesterase enzymes and showed their ability to interact with key residues involved in cholinesterase enzymatic activity. In addition, they presented good ADMET profiles allowing them to be promising oral drug candidates. Furthermore, molecular dynamics (MD) simulations were executed to explore their interactions stability under mimetic biological conditions and thus support our findings. To corroborate the docking results, the binding free energy corresponding to the more stable ligand-ChE complexes was re-estimated by applying the MM-PBSA method. MD and MM-PBSA studies affirmed that the ligand-ChE recognition is spontaneous reaction leading to stable complexes. The conducted investigations have led to great findings that would strongly guide the pharmaceutical industries towards the rational development of potent anti-Alzheimer agents.

Keywords: alzheimer’s disease, molecular docking, cannabis sativa l, cholinesterase inhibitors

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Authors: O. J. Jesumoroti, Faridoon, R. Klein, K. A. Iobb, D. Mnkadhla, H. C. Hoppe, P. T. Kaye

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The 1, 3-aryl diketo acids (DKA) based agents represent an important class of HIV integrase (IN) strand transfer inhibitors. In other to study the chelating role of the divalent metal ion in the inhibition of IN strand transfer, we designed and synthesized a series of 2-hydroxy-3-oxo-3-phenyl propionate derivatives with the notion that such compounds could interact with the divalent ion in the active site of IN. The synthetic sequence to the desired compounds involves the concept of Doebner knoevenagel condensation, Fischer esterification and ketohydroxylation using neuclophilic re-oxidant; compounds were characterized by their IR, IHNMR, 13CNMR, HRMS spectroscopic data and melting point determination. Also, molecular docking was employed in this study and it was revealed that there is interaction with the active site of the enzyme. However, there is disparity in the corresponding anti-HIV activity determined by the experimental bioassay. These compounds lack potency at low micromolar concentration when compared to the results of the docking studies. Nevertheless, the results of the study suggest modification of the aryl ring with one or two hydroxyl groups to improve the inhibitory activity.

Keywords: anti-HIV-1 integrase, ketohydroxylation, molecular docking, propionate derivatives

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Authors: Ramesh Chandra Majhi

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Saturation flow is a very important input variable for the design of signalized intersections. Saturation flow measurement is well established for homogeneous traffic. However, saturation flow measurement and modeling is a challenging task in heterogeneous characterized by multiple vehicle types and non-lane based movement. Present study focuses on proposing a field procedure for Saturation flow measurement and the effect of typical mixed traffic behavior at the signal as far as non-lane based traffic movement is concerned. Data collected during peak and off-peak hour from five intersections with varying approach width is used for validating the saturation flow model. The insights from the study can be used for modeling saturation flow and delay at signalized intersection in heterogeneous traffic conditions.

Keywords: optimization, passenger car unit, saturation flow, signalized intersection

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Authors: Tivani Phosa Mashamba-Thompson, Mahmoud E. S. Soliman

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To date, the cause of neurodegeneration is not well understood and diseases that stem from neurodegeneration currently have no known cures. Cathepsin B (CB) enzyme is known to be involved in the production of peptide neurotransmitters and toxic peptides in neurodegenerative diseases (NDs). CA-074Me is a membrane-permeable irreversible selective cathepsin B (CB) inhibitor as confirmed by in vivo studies. Due to the lack of the crystal structure, the binding mode of CA-074Me with the human CB at molecular level has not been previously reported. The main aim of this study is to gain an insight into the binding mode of CB CA-074Me to human CB using various computational tools. Herein, molecular dynamics simulations, binding free energy calculations and per-residue energy decomposition analysis were employed to accomplish the aim of the study. Another objective was to identify novel CB inhibitors based on the structure of CA-074Me using fragment based drug design using scaffold hoping drug design approach. Results showed that two of the designed ligands (hit 1 and hit 2) were found to have better binding affinities than the prototype inhibitor, CA-074Me, by ~2-3 kcal/mol. Per-residue energy decomposition showed that amino acid residues Cys29, Gly196, His197 and Val174 contributed the most towards the binding. The Van der Waals binding forces were found to be the major component of the binding interactions. The findings of this study should assist medicinal chemist towards the design of potential irreversible CB inhibitors.

Keywords: cathepsin B, scaffold hopping, docking, molecular dynamics, binding-free energy, neurodegerative diseases

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Authors: Mitsuhiro Hirai, Satoshi Ajito, Nobutaka Shimizu, Noriyuki Igarashi, Hiroki Iwase, Shinichi Takata

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Sugars and polyols are known to be bioprotectants preventing such as protein denaturation and enzyme deactivation and widely used as a nontoxic additive in various industrial and medical products. The mechanism of their protective actions has been explained by specific bindings between biological components and additives, changes in solvent viscosities, and surface tension and free energy changes upon transfer of those components into additive solutions. On the other hand, some organisms having tolerances against extreme environment produce stress proteins and/or accumulate sugars in cells, which is called cryptobiosis. In particular, trehalose has been drawing attention relevant to cryptobiosis under external stress such as high or low temperature, drying, osmotic pressure, and so on. The function of cryptobiosis by trehalose has been explained relevant to the restriction of the intra-and/or-inter-molecular movement by vitrification or from the replacement of water molecule by trehalose. Previous results suggest that the structure and interaction between sugar and water are a key determinant for understanding cryptobiosis. Recently, we have shown direct evidence that the protein hydration (solvation) and structural stability against chemical and thermal denaturation significantly depend on sugar species and glycerol. Sugar and glycerol molecules tend to be preferentially or weakly excluded from the protein surface and preserved the native protein hydration shell. Due to the protective action of the protein hydration shell by those molecules, the protein structure is stabilized against chemical (guanidinium chloride) and thermal denaturation. The protective action depends on sugar species. To understand the above trend and difference in detail, it is essentially important to clarify the characteristics of solutions containing those additives. In this study, by using wide-angle X-ray scattering technique covering a wide spatial region (~3-120 Å), we have clarified structures of sugar solutions with the concentration from 5% w/w to 65% w/w. The sugars measured in the present study were monosaccharides (glucose, fructose, mannose) and disaccharides (sucrose, trehalose, maltose). Due to observed scattering data with a wide spatial resolution, we have succeeded in obtaining information on the internal structure of individual sugar molecules and on the correlation between them. Every sugar gradually shortened the average inter-molecular distance as the concentration increased. The inter-molecular interaction between sugar molecules was essentially showed an exclusive tendency for every sugar, which appeared as the presence of a repulsive correlation hole. This trend was more weakly seen for trehalose compared to other sugars. The intermolecular distance and spread of individual molecule clearly showed the dependence of sugar species. We will discuss the relation between the characteristic of sugar solution and its protective action of biological materials.

Keywords: hydration, protein, sugar, X-ray scattering

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Authors: Fajar Ajie Setiawan, Ratu Azima Mayangsari, Bunga Aprilia

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The emergence of creative hubs around the world, including in Bandung, was primarily driven by the needs of collaborative-innovative spaces for creative industry activities such as the Maker Movement and the Coworking Movement. These activities pose challenges for identification and formulation of sets of indicators for modeling creative hubs in Bandung to help stakeholders in formulating strategies. This study intends to identify their characteristics. This research was conducted using a qualitative approach comparing three concepts of creative hub categorization and integrating them into a single instrument to analyze 12 selected creative hubs. Our results showed three new functions of creative hubs in Bandung: (1) cultural, (2) retail business, and (3) community network. Results also suggest that creative hubs in Bandung are commonly established for networking and community activities. Another result shows that there was a shifting pattern of creative hubs before the 2000s and after the 2000s, which also creates a hybrid group of creative hubs.

Keywords: creative industry, creative hubs, Ngariung, Bandung

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Authors: Supannika Klangphukhiew, Roongnapa Srichana, Rina Patramanon

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Cortisol has been used as a well-known commercial stress biomarker. A homeostasis response to psychological stress is indicated by an increased level of cortisol produced in hypothalamus-pituitary-adrenal (HPA) axis. Chronic psychological stress contributing to the high level of cortisol relates to several health problems. In this study, the cortisol biosensor was fabricated that mimicked the natural receptors. The artificial antibodies were prepared using molecular imprinted polymer technique that can imitate the performance of natural anti-cortisol antibody with high stability. Cortisol-molecular imprinted polymer (cortisol-MIP) was obtained using the multi-step swelling and polymerization protocol with cortisol as a target molecule combining methacrylic acid:acrylamide (2:1) with bisacryloyl-1,2-dihydroxy-1,2-ethylenediamine and ethylenedioxy-N-methylamphetamine as cross-linkers. Cortisol-MIP was integrated to the sensor. It was coated on the disposable screen-printed carbon electrode (SPCE) for portable electrochemical analysis. The physical properties of Cortisol-MIP were characterized by means of electron microscope techniques. The binding characteristics were evaluated via covalent patterns changing in FTIR spectra which were related to voltammetry response. The performance of cortisol-MIP modified SPCE was investigated in terms of detection range, high selectivity with a detection limit of 1.28 ng/ml. The disposable cortisol biosensor represented an application of MIP technique to recognize steroids according to their structures with feasibility and cost-effectiveness that can be developed to use in point-of-care.

Keywords: stress biomarker, cortisol, molecular imprinted polymer, screen-printed carbon electrode

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Authors: Insaf Ajili, Malik Mallem, Jean-Yves Didier

Abstract:

Human motion recognition has been extensively increased in recent years due to its importance in a wide range of applications, such as human-computer interaction, intelligent surveillance, augmented reality, content-based video compression and retrieval, etc. However, it is still regarded as a challenging task especially in realistic scenarios. It can be seen as a general machine learning problem which requires an effective human motion representation and an efficient learning method. In this work, we introduce a descriptor based on Laban Movement Analysis technique, a formal and universal language for human movement, to capture both quantitative and qualitative aspects of movement. We use Discrete Hidden Markov Model (DHMM) for training and classification motions. We improve the classification algorithm by proposing two DHMMs for each motion class to process the motion sequence in two different directions, forward and backward. Such modification allows avoiding the misclassification that can happen when recognizing similar motions. Two experiments are conducted. In the first one, we evaluate our method on a public dataset, the Microsoft Research Cambridge-12 Kinect gesture data set (MSRC-12) which is a widely used dataset for evaluating action/gesture recognition methods. In the second experiment, we build a dataset composed of 10 gestures(Introduce yourself, waving, Dance, move, turn left, turn right, stop, sit down, increase velocity, decrease velocity) performed by 20 persons. The evaluation of the system includes testing the efficiency of our descriptor vector based on LMA with basic DHMM method and comparing the recognition results of the modified DHMM with the original one. Experiment results demonstrate that our method outperforms most of existing methods that used the MSRC-12 dataset, and a near perfect classification rate in our dataset.

Keywords: human motion recognition, motion representation, Laban Movement Analysis, Discrete Hidden Markov Model

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Authors: Desta Gebretekle Shiferaw, Balakrishna Kalluraya

Abstract:

Oxadiazoles and their derivatives with thioether functionalities represent a new and exciting class of physiologically active heterocyclic compounds. Several molecules with these moieties play a vital role in pharmaceuticals because of their diverse biological activities. This paper describes a new class of 1,3,4- oxadiazole-2-thioethers with acetophenone, coumarin, and N-phenyl acetamide residues (S-alkylation), with the hope that the addition of various biologically active molecules will have a synergistic effect on anticancer activity. The structure of the synthesized title compounds was determined by the combined methods of IR, proton-NMR, carbon-13-NMR, and mass spectrometry. Further, all the newly prepared molecules were assessed against their antioxidant activity. Furthermore, four compounds were assessed for their molecular docking interactions and cytotoxicity activity. The synthesized derivatives have shown moderate antioxidant activity compared to the standard BHA. The IC50 of the tilted molecules (11b, 11c, 13b, and 14b) observed for in vitro anti-cancer activities were 11.20, 15.73, 59.61, and 27.66 g/ml at 72-hour treatment time against the A549 cell lines, respectively. The tested compounds' biological evaluation showed that 11b is the most effective molecule in the series.

Keywords: antioxidant activity, cytotoxicity activity, molecular docking, 1, 3, 4-Oxadiazole-2 thioether derivatives

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Authors: Bhuvanesh Baniya

Abstract:

Alzheimer disease is illnesses that are responsible for neuronal cell death and resulting in lifelong cognitive problems. Due to their unclear mechanism, there are no effective drugs available for the treatment. For a long time, herbal drugs have been used as a role model in the field of the drug discovery process. Holy basil in the Indian medicinal system (Ayurveda) is used for several neuronal disorders like insomnia and memory loss for decades. This study aims to identify active components of holy basil as potential inhibitors for the treatment of Alzheimer disease. To fulfill this objective, the Network pharmacology approach, gene ontology, pharmacokinetics analysis, molecular docking, and molecular dynamics simulation (MDS) studies were performed. A total of 7 active components in holy basil, 12 predicted neurodegenerative targets of holy basil, and 8063 Alzheimer-related targets were identified from different databases. The network analysis showed that the top ten targets APP, EGFR, MAPK1, ESR1, HSPA4, PRKCD, MAPK3, ABL1, JUN, and GSK3B were found as significant target related to Alzheimer disease. On the basis of gene ontology and topology analysis results, APP was found as a significant target related to Alzheimer’s disease pathways. Further, the molecular docking results to found that various compounds showed the best binding affinities. Further, MDS top results suggested could be used as potential inhibitors against APP protein and could be useful for the treatment of Alzheimer’s disease.

Keywords: holy basil, network pharmacology, neurodegeneration, active phytochemicals, molecular docking and simulation

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Authors: Mojtaba Mirmontazemi, Habibollah Dadgar

Abstract:

Bone is the most common metastasis site in some advanced malignancies, such as prostate and breast cancer. Bone metastasis generally indicates fewer prognostic factors in these patients. Different radiological and molecular imaging modalities are used for detecting bone lesions. Molecular imaging including computed tomography, magnetic resonance imaging, planar bone scintigraphy, single-photon emission tomography, and positron emission tomography as noninvasive visualization of the biological occurrences has the potential to exact examination, characterization, risk stratification and comprehension of human being diseases. Also, it is potent to straightly visualize targets, specify clearly cellular pathways and provide precision medicine for molecular targeted therapies. These advantages contribute implement personalized treatment for each patient. Currently, NaF PET/CT has significantly replaced standard bone scintigraphy for the detection of bone metastases. On one hand, 68Ga-PSMA PET/CT has gained high attention for accurate staging of primary prostate cancer and restaging after biochemical recurrence. On the other hand, FDG PET/CT is not commonly used in osseous metastases of prostate and breast cancer as well as its usage is limited to staging patients with aggressive primary tumors or localizing the site of disease. In this article, we examine current studies about FDG, NaF, and PSMA PET/CT images in bone metastases diagnostic utility and assess response to treatment in patients with breast and prostate cancer.

Keywords: skeletal metastases, fluorodeoxyglucose, sodium fluoride, molecular imaging, precision medicine, prostate cancer (68Ga-PSMA-11)

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Authors: Hind O. Osman, Tilal Elsaman, Bashir A. Yousef, Esraa Elhadi, Aimun A. E. Ahmed, Eyman Mohamed Eltayib, Malik Suliman Mohamed, Magdi Awadalla Mohamed

Abstract:

Epilepsy is the most common neurological condition and cause of substantial morbidity and mortality. In the present study, the molecular hybridization tool was adopted to obtain six Schiff bases of isatin and adamantane-1-carbohydrazide (18–23). Then, their anticonvulsant activity was evaluated using a pentylenetetrazole- (PTZ-) induced seizure model using phenobarbitone as a positive control. Our findings showed that compounds 18–23 provided significant protection against PTZ-induced seizure, and maximum activities were associated with compound 23. Moreover, all investigated compounds increased the latency of induced convulsion and reduced the duration of epilepsy, with compound 23 being the best. Interestingly, most of the synthesized molecules showed a reduction in neurological symptoms and severity of the seizure. Molecular docking studies suggest GABA-A receptor as a potential target, and in silico ADME screening revealed that the pharmaceutical properties of compound 23 are within the specified limit. Thus, compound 23 was identified as a promising candidate that warrants further drug discovery processes.

Keywords: isatin and adamantane, anticonvulsant activity, PTZ-induced seizure, molecular docking

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Authors: Niphattha Hannapha

Abstract:

This paper examines how the classroom environment influences slow learners’ learning achievement; it focuses on how seating patterns affect students’ behaviours and which patterns best contribute to students’ learning performance. The researcher studied how slow learners’ characteristics and seating patterns influenced their behaviours and performance at Ban Hin Lad School. As a nonparticipant observation, the target groups included 15 slow learners from Prathomsueksa (Grades) 4 and 5. Students’ behaviours were recorded during their learning activities in order to minimize their reading and written expression disorder in Thai language tutorials. The result showed four seating patterns and two behaviors which obstructed students’ learning. The average of both behaviours mostly occurred when students were seated with patterns 1 (the seat facing the door, with the corridor alongside) and 3 (the seat alongside the door, facing the aisle) respectively. Seating patterns 1 and 3 demonstrated visibility (the front and side) of a walking path with two-way movement. However, seating patterns 2 (seating with the door alongside and the aisle at the back) and 4 (sitting with the door at the back and the aisle alongside) demonstrated visibility (the side) of a walking path with one-way movement. In Summary, environmental design is important to enhance concentration in slow learners who have reading and writing disabilities. This study suggests that students should be seated where they can have the least visibility of movement to help them increase continuous learning. That means they can have a better chance of developing reading and writing abilities in comparison with other patterns of seating.

Keywords: slow learning, interior design, interior environment, classroom

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