Search results for: molecular mobility

Authors: Bright Chukwunwike Uzuegbunam, Wojciech Paslawski, Hans Agren, Christer Halldin, Wolfgang Weber, Markus Luster, Thomas Arzberger, Behrooz Hooshyar Yousefi

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There is a need to develop a PET tracer that will enable to diagnosis and track the progression of Alpha-synucleinopathies (Parkinson’s disease [PD], dementia with Lewy bodies [DLB], multiple system atrophy [MSA]) in living subjects over time. Alpha-synuclein aggregates (a-syn), which are present in all the stages of disease progression, for instance, in PD, are a suitable target for in vivo PET imaging. For this reason, we have developed some promising a-syn tracers based on a disarylbisthiazole (DABTA) scaffold. The precursors are synthesized via a modified Hantzsch thiazole synthesis. The precursors were then radiolabeled via one- or two-step radiofluorination methods. The ligands were initially screened using a combination of molecular dynamics and quantum/molecular mechanics approaches in order to calculate the binding affinity to a-syn (in silico binding experiments). Experimental in vitro binding assays were also performed. The ligands were further screened in other experiments such as log D, in vitro plasma protein binding & plasma stability, biodistribution & brain metabolite analyses in healthy mice. Radiochemical yields were up to 30% - 72% in some cases. Molecular docking revealed possible binding sites in a-syn and also the free energy of binding to those sites (-28.9 - -66.9 kcal/mol), which correlated to the high binding affinity of the DABTAs to a-syn (Ki as low as 0.5 nM) and selectivity (> 100-fold) over Aβ and tau, which usually co-exist with a-synin some pathologies. The log D values range from 2.88 - 2.34, which correlated with free-protein fraction of 0.28% - 0.5%. Biodistribution experiments revealed that the tracers are taken up (5.6 %ID/g - 7.3 %ID/g) in the brain at 5 min (post-injection) p.i., and cleared out (values as low as 0.39 %ID/g were obtained at 120 min p.i. Analyses of the mice brain 20 min p.i. Revealed almost no radiometabolites in the brain in most cases. It can be concluded that in silico study presents a new venue for the rational development of radioligands with suitable features. The results obtained so far are promising and encourage us to further validate the DABTAs in autoradiography, immunohistochemistry, and in vivo imaging in non-human primates and humans.

Keywords: alpha-synuclein aggregates, alpha-synucleinopathies, PET imaging, tracer development

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

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In last decade, metal-organic complexes have captured intensive attention because of their wide range of biological activities such as antibacterial, antifungal, anticancerous, antimicrobial and antiHIV. Therefore, it is of great importance for the development of coordination chemistry to explore the assembly of functional organic ligands with metal ion and to investigate the relationship between the structure and property. In view of our studies, we reasoned that benzimidazoles complexed to metal ions could act as a potent antibacterial agents. Thus, we have bioassayed the inhibitory potency of benzimidazoles and their metal salts (Co or Ni) against Gram negative bacteria Escherichia coli. In order to validate our in vitro study, we performed in silico studies using molecular docking software’s. The investigated compounds and their metal complexes (Co, Ni) showed good antibacterial activity against Escherichia coli. In silico docking studies of the synthesized compounds suggested that complexed benzimidazoles have a greater binding affinity and enhanced antibacterial activity in comparison with noncomplexed ligands. In view of their enhanced inhibitory properties we propose that the studied complexes can be used as potential pharmaceuticals. This study is financially supported by COST action CM1306 and the project No. 114-451-347/2015-02, financially supported by the Provincial Secretariat for Science and Technological Development of Vojvodina.

Keywords: benzimidazoles, complexes, antibacterial, Escherichia coli, metal

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Authors: Kanokwan Tangchitnusorn, Patcharawalai Wongboonsin

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Following the ‘Golden Age of Welfare’ which enabled post-war prosperity to European citizens in 1950s, the world has witnessed the increasing mobility across borders of older citizens of First World countries. Then, in 1990s, the international retirement migration (IRM) of older persons has become a prominent trend, in which, it requires the integration of several fields of knowledge to explain, i.e. migration studies, tourism studies, as well as, social gerontology. However, while the studies of the IRM to developed destinations in Europe (e.g. Spain, Malta, Portugal, Italy), and the IRM to developing countries like Mexico, Panama, and Morocco have been largely studied in recent decades due to their massive migration volume, the study of the IRM to remoter destinations has been far more relatively sparse and incomplete. Developing countries in Southeast Asia have noticed the increasing number of retired expats, particularly to Thailand, where the number of foreigners applying for retirement visa increased from 10,709 in 2005 to 60,046 in 2014. Additionally, it was evident that the majority of Thailand’s retirement visa applicants were Westerners, i.e. citizens of the United Kingdom, the United States, Germany, and the Nordic countries, respectively. As such trend just becoming popular in Thailand in recent decades, little is known about the IRM populations, their well-being, and their future migration plans. This study aimed to examine the subjective wellbeing or the self-evaluations of own well-being among Western retirees in Thailand, as well as, their future migration plans as whether they planned to stay here for life or otherwise. The author employed a mixed method to obtain both quantitative and qualitative data during October 2015 – May 2016, including 330 self-administered questionnaires (246 online and 84 hard-copied responses), and 21 in-depth interviews of the Western residents in Nan (2), Pattaya (4), and Chiang Mai (15). As derived from the integration of previous subjective well-being measurements (i.e. Personal Wellbeing Index (PWI), Global AgeWatch Index, and OECD guideline on measuring subjective wellbeing), this study would measure the subjective well-being of Western retirees in Thailand in 7 dimensions, including standard of living, health status, personal relationships, social connections, environmental quality, personal security and local infrastructure.

Keywords: international retirement migration, ageing, mobility, wellbeing, Western, Thailand

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Authors: Nishaben Dholakiya, Anirban Roy, Ranjan Dey

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The unprecedented rise in global temperatures has triggered complex changes in marine ecosystems, necessitating a deeper understanding of seawater's thermophysical properties by experimentally measuring ultrasonic velocity and density at varying temperatures and salinity. This study investigates the critical relationship between temperature variations and molecular-level interactions in Arabian Sea surface waters, specifically focusing on internal pressure (π) and cohesion energy density (CED) as key indicators of ecosystem disruption. Our experimental findings reveal that elevated temperatures significantly reduce internal pressure, weakening the intermolecular forces that maintain seawater's structural integrity. This reduction in π correlates directly with decreased habitat stability for marine organisms, particularly affecting pressure-sensitive species and their physiological processes. Similarly, the observed decline in cohesion energy density at higher temperatures indicates a fundamental shift in water molecule organization, impacting the dissolution and distribution of vital nutrients and gases. These molecular-level changes cascade through the ecosystem, affecting everything from planktonic organisms to complex food webs. By employing advanced machine learning techniques, including Stacked Ensemble Machine Learning (SEML) and AdaBoost (AB), we developed highly accurate predictive models (>99% accuracy) for these thermophysical parameters. The results provide crucial insights into the mechanistic relationship between climate warming and marine ecosystem degradation, offering valuable data for environmental policymaking and conservation strategies. The novelty of this research serves as no such thermodynamic investigation has been conducted before in literature, whereas this research establishes a quantitative framework for understanding how molecular-level changes in seawater properties directly influence marine ecosystem stability, emphasizing the urgent need for climate change mitigation efforts.

Keywords: thermophysical properties, Arabian Sea, internal pressure, cohesion energy density, machine learning

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Authors: Chang-Hui Shen, Paulina Konarzewska

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Cell homeostasis is regulated by vacuolar activity and it has been shown that lipid composition of the vacuole plays an important role in vacuolar function. The major phosphoinositide species present in the vacuolar membrane include phosphatidylinositol 3,5-biphosphate (PI(3,5)P₂) which is generated from PI(3)P controlled by Fab1p. Deletion of FAB1 gene reduce the synthesis of PI(3,5)P₂ and thus result in enlarged or fragmented vacuoles, with neutral vacuolar pH due to reduced vacuolar H⁺-ATPase activity. These mutants also exhibited poor growth at high extracellular pH and in the presence of CaCl₂. Conversely, VPS34 regulates the synthesis of PI(3)P from phosphatidylinositol (PI), and the lack of Vps34p results in the reduction of vacuolar activity. Although the cellular observations are clear, it is still unknown about the molecular mechanism between the phospholipid biosynthesis pathway and vacuolar activity. Since both VPS34 and FAB1 are important in vacuolar activity, we hypothesize that the molecular mechanism of vacuolar function might be regulated by the transcriptional regulators of phospholipid biosynthesis. In this study, we study the role of the major phospholipid biosynthesis transcription factor, INO2, in the regulation of vacuolar activity. We first performed qRT-PCR to examine the effect of Ino2p on the expression of VPS34 and FAB1. Our results showed that VPS34 was upregulated in the presence of inositol for both WT and ino2Δ cells. However, FAB1 was only upregulated significantly in ino2Δ cells. This indicated that Ino2p might be the negative regulator for FAB1 expression. Next, growth sensitivity experiment showed that WT, vma3Δ, and ino2Δ grew well in growth medium buffered to pH 5.5 containing 10 mM CaCl₂. As cells were switched to growth medium buffered to pH 7 containing CaCl₂ WT, ino2Δ and opi1Δ showed growth reduction, whereas vma3Δ was completely nonviable. As the concentration of CaCl₂ was increased to 60 mM, ino2Δ cells showed moderate growth reduction compared to WT. This result suggests that ino2Δ cells have better vacuolar activity. Microscopic analysis and vacuolar acidification were employed to further elucidate the importance of INO2 in vacuolar homeostasis. Analysis of vacuolar morphology indicated that WT and vma3Δ cells displayed vacuoles that occupied a small area of the cell when grown in media buffered to pH 5.5. Whereas, ino2Δ displayed fragmented vacuoles. On the other hand, all strains grown in media buffered to pH 7, exhibited enlarged vacuoles that occupied most of the cell’s surface. This indicated that the presence of INO2 may play negative effect in vacuolar morphology when cells are grown in media buffered to pH 5.5. Furthermore, vacuolar acidification assay showed that only vma3Δ cells displayed notably less acidic vacuoles as cells were grown in media buffered to pH 5.5 and pH 7. Whereas, ino2Δ cells displayed more acidic pH compared to WT at pH7. Taken together, our results demonstrated the molecular mechanism of the vacuolar activity regulated by the phospholipid biosynthesis transcription factors Ino2p. Ino2p negatively regulates vacuolar activity through the expression of FAB1.

Keywords: vacuole, phospholipid, homeostasis, Ino2p, FAB1

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Authors: Masoud Sheidaei, Mohammad-Reza Kordasti, Fahimeh Koohdar

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Calotropis procera (Aiton) W.T.Aiton, (Apocynaceae), is an economically and medicinally important plant species which is an evergreen, perennial shrub growing in arid and semi-arid climates, and can tolerate very low annual rainfall (150 mm) and a dry season. The plant can also tolerate temperature ran off 20 to30°C and is not frost tolerant. This plant species prefers free-draining sandy soils but can grow also in alkaline and saline soils.It is found at a range of altitudes from exposed coastal sites to medium elevations up to 1300 m. Due to morpho-physiological adaptations of C. procera and its ability to tolerate various abiotic stresses. This taxa can compete with desirable pasture species and forms dense thickets that interfere with stock management, particularly mustering activities. Caloteropis procera grows only in southern part of Iran where in comprises a limited number of geographical populations. We used different population genetics and r landscape analysis to produce data on geographical populations of C. procera based on molecular genetic study using SCoT molecular markers. First, we used spatial principal components (sPCA), as it can analyze data in a reduced space and can be used for co-dominant markers as well as presence / absence data as is the case in SCoT molecular markers. This method also carries out Moran I and Mantel tests to reveal spatial autocorrelation and test for the occurrence of Isolation by distance (IBD). We also performed Random Forest analysis to identify the importance of spatial and geographical variables on genetic diversity. Moreover, we used both RDA (Redundency analysis), and LFMM (Latent factor mixed model), to identify the genetic loci significantly associated with geographical variables. A niche modellng analysis was carried our to predict present potential area for distribution of these plants and also the area present by the year 2050. The results obtained will be discussed in this paper.

Keywords: population genetics, landscape genetic, Calotreropis procera, niche modeling, SCoT markers

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Authors: Sarthak S. Salunke

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Development, as a notion, is seen in perspective of western philosophical conceptions, and the western developed nations have become a yardstick for setting up development goals for developing and underdeveloped nations around the world. This blanket term of development becomes superficial and materialistic in context of the vast geopolitical, territorial, cultural and behavioral diversities existing in countries of the Africa and the Asia, and tends to undermine the atomistic aspect of development. Indian political theories, which are often seen as religious philosophies, have inherent structure of development of human being as an individual and as a part of the society, and, in result, development of the State. These theories, primarily individualistic in nature, have a combination of altruism and rationalism which guides human beings towards constructing a collectively developed and morally sustainable society. This research focuses on the application of this Indian thought in combination of classical liberal thought to tackle the issues of development in diverse societies. The proposed restructured model of development is based on molecular individualism, instead of atomic individual approach of liberalists, which lets development modelers to target meaningful clusters for designating goals for development based on the particular needs based on geopolitical, cultural and ethical requirements, and making it meaningful in conjunction with global development to establish a harmony between western and eastern worlds.

Keywords: Indian political thought, development, liberalism, molecular individualism

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Authors: Harish Rajak, Preeti Patel

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HDAC inhibitors can reactivate gene expression and inhibit the growth and survival of cancer cells. The 3D-QSAR and Pharmacophore modeling studies were performed to identify important pharmacophoric features and correlate 3D-chemical structure with biological activity. The pharmacophore hypotheses were developed using e-pharmacophore script and phase module. Pharmacophore hypothesis represents the 3D arrangement of molecular features necessary for activity. A series of 55 compounds with well-assigned HDAC inhibitory activity was used for 3D-QSAR model development. Best 3D-QSAR model, which is a five PLS factor model with good statistics and predictive ability, acquired Q2 (0.7293), R2 (0.9811) and standard deviation (0.0952). Molecular docking were performed using Histone Deacetylase protein (PDB ID: 1t69) and prepared series of hydroxamic acid based HDAC inhibitors. Docking study of compound 43 show significant binding interactions Ser 276 and oxygen atom of dioxine cap region, Gly 151 and amino group and Asp 267 with carboxyl group of CONHOH, which are essential for anticancer activity. On docking, most of the compounds exhibited better glide score values between -8 to -10.5. We have established structure activity correlation using docking, energetic based pharmacophore modelling, pharmacophore and atom based 3D QSAR model. The results of these studies were further used for the design and testing of new HDAC analogs.

Keywords: Docking, e-pharmacophore, HDACIs, QSAR, Suberoylanilidehydroxamic acid.

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Authors: A. K. Faizah, G. Vadamalai, S. K. Balasundram, W. L. Lim

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Pineapple (Ananas comosus) is a common crop in tropical and subtropical areas of the world. Malaysia once ranked as one of the top 3 pineapple producers in the world in the 60's and early 70's, after Hawaii and Brazil. Moreover, government’s recognition of the pineapple crop as one of priority commodities to be developed for the domestics and international markets in the National Agriculture Policy. However, pineapple industry in Malaysia still faces numerous challenges, one of which is the management of disease and pest. Red tip disease on pineapple was first recognized about 20 years ago in a commercial pineapple stand located in Simpang Renggam, Johor, Peninsular Malaysia. Since its discovery, there has been no confirmation on its causal agent of this disease. The epidemiology of red tip disease is still not fully understood. Nevertheless, the disease symptoms and the spread within the field seem to point toward viral infection. Bioassay test on nucleic acid extracted from the red tip-affected pineapple was done on Nicotiana tabacum cv. Coker by rubbing the extracted sap. Localised lesions were observed 3 weeks after inoculation. Negative staining of the fresh inoculated Nicotiana tabacum cv. Coker showed the presence of membrane-bound spherical particles with an average diameter of 94.25nm under transmission electron microscope. The shape and size of the particles were similar to tospovirus. SDS-PAGE analysis of partial purified virions from inoculated N. tabacum produced a strong and a faint protein bands with molecular mass of approximately 29 kDa and 55 kDa. Partial purified virions of symptomatic pineapple leaves from field showed bands with molecular mass of approximately 29 kDa, 39 kDa and 55kDa. These bands may indicate the nucleocapsid protein identity of tospovirus. Furthermore, a handheld sensor, Greenseeker, was used to detect red tip symptoms on pineapple non-destructively based on spectral reflectance, measured as Normalized Difference Vegetation Index (NDVI). Red tip severity was estimated and correlated with NDVI. Linear regression models were calibrated and tested developed in order to estimate red tip disease severity based on NDVI. Results showed a strong positive relationship between red tip disease severity and NDVI (r= 0.84).

Keywords: pineapple, diagnosis, virus, NDVI

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Authors: P. Sindhumole, K. Soumya, R. Renjimol

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Rice (Oryza sativa L.) is the major staple food crop over the world. It is prone to a number of biotic and abiotic stresses, out of which Bacterial Leaf Blight (BLB), caused by Xanthomonas oryzae pv. oryzae, is the most rampant. Management of this disease through chemicals or any other means is very difficult. The best way to control BLB is by the development of Host Plant Resistance. BLB resistance is not an activity of a single gene but it involves a cluster of more than thirty genes reported. Among these, Xa5 and Xa13 genes are two important ones, which can be diagnosed through marker assisted selection using closely linked molecular markers. During 2014, the first phase of field screening using forty traditional rice genotypes was carried out and twenty resistant symptomless genotypes were identified. Molecular characterisation of these genotypes using RM 122 SSR marker revealed the presence of Xa5 gene in thirteen genotypes. Forty-two traditional rice genotypes were used for the second phase of field screening for BLB resistance. Among these, sixteen resistant genotypes were identified. These genotypes, along with two susceptible check genotypes, were subjected to marker assisted selection for Xa13 gene, using the linked STS marker RG-136. During this process, presence of Xa13 gene could be detected in ten resistant genotypes. In future, these selected genotypes can be directly utilised as donors in Marker assisted breeding programmes for BLB resistance in rice.

Keywords: oryza sativa, SSR, STS, marker, disease, breeding

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Authors: L. Heidari, M. Jalili Ghazizade

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In recent years, different petrochemical complexes have been established to produce aromatic compounds. Among them, Nouri Petrochemical Complex (NPC) is the largest producer of aromatic raw materials in the world, and is located in south of Iran. Environmental concerns have been raised in this region due to generation of different types of solid waste generated in the process of aromatics production, and subsequently, industrial waste characterization has been thoroughly considered. The aim of this study is qualitative and quantitative characterization of industrial waste generated in the aromatics production process and determination of the best method for industrial waste management. For this purpose, all generated industrial waste during the production process was determined using a checklist. Four main industrial wastes were identified as follows: spent industrial soil, spent catalyst, spent molecular sieves and spent N-formyl morpholine (NFM) solvent. The amount of heavy metals and organic compounds in these wastes were further measured in order to identify the nature and toxicity of such a dangerous compound. Then industrial wastes were classified based on lab analysis results as well as using different international lists of hazardous waste identification such as EPA, UNEP and Basel Convention. Finally, the best method of waste disposal is selected based on environmental, economic and technical aspects. 

Keywords: aromatic compounds, industrial soil, molecular sieve, normal formyl morpholine solvent

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Authors: Sinethemba Yakobi, Lindiwe Zuma, Ofentse Pooe

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Gonococcal infections present a notable public health issue, and the major approach for treatment involves using β-lactam antibiotics that specifically target penicillin-binding protein 2 (PBP2) in Neisseria gonorrhoeae. This study examines the influence of flavonoids, namely rutin, on the structural changes of PBP2 in both penicillin-resistant (FA6140) and penicillin-susceptible (FA19) strains. The research clarifies the structural effects of particular mutations, such as inserting an aspartate residue at position 345 (Asp-345a) in the PBP2 protein. The strain FA6140, which is resistant to penicillin, shows specific changes that lead to a decrease in penicillin binding. These mutations, namely P551S and F504L, significantly impact the pace at which acylation occurs and the stability of the strain under high temperatures. Molecular docking analyses investigate the antibacterial activities of rutin and other phytocompounds, emphasizing its exceptional binding affinity and potential as an inhibitor of PBP2. Quercetin and protocatechuic acid have encouraging antibacterial effectiveness, with quercetin displaying characteristics similar to those of drugs. Molecular dynamics simulations offer a detailed comprehension of the interactions between flavonoids and PBP2, highlighting rutin's exceptional antioxidant effects and strong affinity for the substrate binding site. The study's wider ramifications pertain to the pressing requirement for antiviral treatments in the context of the ongoing COVID-19 epidemic. Flavonoids have a strong affinity for binding to PBP2, indicating their potential as inhibitors to impair cell wall formation in N. gonorrhoeae. Ultimately, this study provides extensive knowledge on the interactions between proteins and ligands, the dynamics of the structure, and the ability of flavonoids to combat penicillin-resistant N. gonorrhoeae bacteria. The verified simulation outcomes establish a basis for creating potent inhibitors and medicinal therapies to combat infectious illnesses.

Keywords: phytochemicals, penicillin-binding protein 2, gonococcal infection, ligand-protein interaction, binding energy, neisseria gonorrhoeae FA19, neisseria gonorrhoeae FA6140, flavonoids

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Authors: Janneth Gonzalez, Marco Avila, George Barreto

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GRP78 participates in multiple functions in the cell during normal and pathological conditions, controlling calcium homeostasis, protein folding and unfolded protein response. GRP78 is located in the endoplasmic reticulum, but it can change its location under stress, hypoxic and apoptotic conditions. NF-κB represents the keystone of the inflammatory process and regulates the transcription of several genes related with apoptosis, differentiation, and cell growth. The possible relationship between GRP78-NF-κB could support and explain several mechanisms that may regulate a variety of cell functions, especially following brain injuries. Although several reports show interactions between NF-κB and heat shock proteins family members, there is a lack of information on how GRP78 may be interacting with NF-κB, and possibly regulating its downstream activation. Therefore, we assessed the computational predictions of the GRP78 (Chain A) and NF-κB complex (IkB alpha and p65) protein-protein interactions. The interaction interface of the docking model showed that the amino acids ASN 47, GLU 215, GLY 403 of GRP78 and THR 54, ASN 182 and HIS 184 of NF-κB are key residues involved in the docking. The electrostatic field between GRP78-NF-κB interfaces and molecular dynamic simulations support the possible interaction between the proteins. In conclusion, this work shed some light in the possible GRP78-NF-κB complex indicating key residues in this crosstalk, which may be used as an input for better drug design strategy targeting NF-κB downstream signaling as a new therapeutic approach following brain injuries.

Keywords: computational biology, protein interactions, Grp78, bioinformatics, molecular dynamics

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Authors: Antonella Falanga, Armando Cartenì

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"Big data" refers to extremely vast and complex sets of data, encompassing extraordinarily large and intricate datasets that require specific tools for meaningful analysis and processing. These datasets can stem from diverse origins like sensors, mobile devices, online transactions, social media platforms, and more. The utilization of big data is pivotal, offering the chance to leverage vast information for substantial advantages across diverse fields, thereby enhancing comprehension, decision-making, efficiency, and fostering innovation in various domains. Big data, distinguished by its remarkable attributes of enormous volume, high velocity, diverse variety, and significant value, represent a transformative force reshaping the industry worldwide. Their pervasive impact continues to unlock new possibilities, driving innovation and advancements in technology, decision-making processes, and societal progress in an increasingly data-centric world. The use of these technologies is becoming more widespread, facilitating and accelerating operations that were once much more complicated. In particular, big data impacts across multiple sectors such as business and commerce, healthcare and science, finance, education, geography, agriculture, media and entertainment and also mobility and logistics. Within the transportation sector, which is the focus of this study, big data applications encompass a wide variety, spanning across optimization in vehicle routing, real-time traffic management and monitoring, logistics efficiency, reduction of travel times and congestion, enhancement of the overall transportation systems, but also mitigation of pollutant emissions contributing to environmental sustainability. Meanwhile, in public administration and the development of smart cities, big data aids in improving public services, urban planning, and decision-making processes, leading to more efficient and sustainable urban environments. Access to vast data reservoirs enables deeper insights, revealing hidden patterns and facilitating more precise and timely decision-making. Additionally, advancements in cloud computing and artificial intelligence (AI) have further amplified the potential of big data, enabling more sophisticated and comprehensive analyses. Certainly, utilizing big data presents various advantages but also entails several challenges regarding data privacy and security, ensuring data quality, managing and storing large volumes of data effectively, integrating data from diverse sources, the need for specialized skills to interpret analysis results, ethical considerations in data use, and evaluating costs against benefits. Addressing these difficulties requires well-structured strategies and policies to balance the benefits of big data with privacy, security, and efficient data management concerns. Building upon these premises, the current research investigates the efficacy and influence of big data by conducting an overview of the primary and recent implementations of big data in transportation systems. Overall, this research allows us to conclude that big data better provide to enhance rational decision-making for mobility choices and is imperative for adeptly planning and allocating investments in transportation infrastructures and services.

Keywords: big data, public transport, sustainable mobility, transport demand, transportation planning

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Authors: Anwar H. Jarndal, Ahmed S. Elwakil

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In this paper, a fraction-order model for pad parasitic effect of GaN HEMT on Si substrate is developed and validated. Open de-embedding structure is used to characterize and de-embed substrate loading parasitic effects. Unbiased device measurements are implemented to extract parasitic inductances and resistances. The model shows very good simulation for S-parameter measurements under different bias conditions. It has been found that this approach can improve the simulation of intrinsic part of the transistor, which is very important for small- and large-signal modeling process.

Keywords: fractional-order modeling, GaNHEMT, si-substrate, open de-embedding structure

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Authors: M. Abouelatta, A. Shaker, M. El-Banna, G. T. Sayah, C. Gontrand, A. Zekry

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In this paper, a methodology for physically modeling the intrinsic MOS part and the drift region of the n-channel Laterally Double-diffused MOSFET (LDMOS) is presented. The basic physical effects like velocity saturation, mobility reduction, and nonuniform impurity concentration in the channel are taken into consideration. The analytical model is implemented using MATLAB. A comparison of the simulations from technology computer aided design (TCAD) and that from the proposed analytical model, at room temperature, shows a satisfactory accuracy which is less than 5% for the whole voltage domain.

Keywords: LDMOS, MATLAB, RESURF, modeling, TCAD

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Authors: Amanda C. Evans

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Enabling technologies such as continuous processing (CP) approaches can provide the tools needed to control and manipulate reactivities and transform chemical reactions into micro-controlled in-flow processes. Traditional synthetic approaches can be radically transformed by the application of CP, facilitating the pairing of chemical methodologies with technologies from other disciplines. CP supports sustainable processes that controllably generate reaction specificity utilizing supramolecular interactions. Continuous photochemical processing is an emerging field of investigation. The use of light to drive chemical reactivity is not novel, but the controlled use of specific and tunable wavelengths of light to selectively generate molecular structure under continuous processing conditions is an innovative approach towards chemical synthesis. This investigation focuses on the use of circularly polarized (cp) light as a sustainable catalyst for the CP generation of asymmetric molecules. Chiral photolysis has already been achieved under batch, solid-phase conditions: using synchrotron-sourced cp light, asymmetric photolytic selectivities of up to 4.2% enantiomeric excess (e.e.) have been reported. In order to determine the optimal wavelengths to use for irradiation with cp light for any given molecular building block, CD and anisotropy spectra for each building block of interest have been generated in two different solvents (water, hexafluoroisopropanol) across a range of wavelengths (130-400 nm). These spectra are being used to support a series of CP experiments using cp light to generate enantioselectivity.

Keywords: anisotropy, asymmetry, flow chemistry, active pharmaceutical ingredients

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Authors: Amela Ajanovic, Reinhard Haas

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Electric vehicles (EVs) are considered as an important means to cope with current environmental problems in transport. However, their high capital costs and limited driving ranges state major barriers to a broader market penetration. The core objective of this paper is to investigate the future market prospects of various types of EVs from an economic and ecological point of view. Our method of approach is based on the calculation of total cost of ownership of EVs in comparison to conventional cars and a life-cycle approach to assess the environmental benignity. The most crucial parameters in this context are km driven per year, depreciation time of the car and interest rate. The analysis of future prospects it is based on technological learning regarding investment costs of batteries. The major results are the major disadvantages of battery electric vehicles (BEVs) are the high capital costs, mainly due to the battery, and a low driving range in comparison to conventional vehicles. These problems could be reduced with plug-in hybrids (PHEV) and range extenders (REXs). However, these technologies have lower CO₂ emissions in the whole energy supply chain than conventional vehicles, but unlike BEV they are not zero-emission vehicles at the point of use. The number of km driven has a higher impact on total mobility costs than the learning rate. Hence, the use of EVs as taxis and in car-sharing leads to the best economic performance. The most popular EVs are currently full hybrid EVs. They have only slightly higher costs and similar operating ranges as conventional vehicles. But since they are dependent on fossil fuels, they can only be seen as energy efficiency measure. However, they can serve as a bridging technology, as long as BEVs and fuel cell vehicle do not gain high popularity, and together with PHEVs and REX contribute to faster technological learning and reduction in battery costs. Regarding the promotion of EVs, the best results could be reached with a combination of monetary and non-monetary incentives, as in Norway for example. The major conclusion is that to harvest the full environmental benefits of EVs a very important aspect is the introduction of CO₂-based fuel taxes. This should ensure that the electricity for EVs is generated from renewable energy sources; otherwise, total CO₂ emissions are likely higher than those of conventional cars.

Keywords: costs, mobility, policy, sustainability,

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Authors: Karl Mabiala Dondia, Jing Ma

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In recent years, networks based on the 802.11 standards have gained a prolific deployment. The reason for this massive acceptance of the technology by both home users and corporations is assuredly due to the "plug-and-play" nature of the technology and the mobility. The lack of physical containment due to inherent nature of the wireless medium makes maintenance very challenging from a security standpoint. This study examines via continuous monitoring various predictable threats that 802.11 networks can face, how they are executed, where each attack may be executed and how to effectively defend against them. The key goal is to identify the key components of an effective wireless security policy.

Keywords: wireless LAN, IEEE 802.11 standards, continuous monitoring, security policy

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Authors: Sourabh Jain, S. S. Jain

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Intelligent transportation system (ITS) is the application of technologies for developing a user–friendly transportation system to extend the safety and efficiency of urban transportation systems in developing countries. These systems involve vehicles, drivers, passengers, road operators, managers of transport services; all interacting with each other and the surroundings to boost the security and capacity of road systems. The goal of urban corridor management using ITS in road transport is to achieve improvements in mobility, safety, and the productivity of the transportation system within the available facilities through the integrated application of advanced monitoring, communications, computer, display, and control process technologies, both in the vehicle and on the road. Intelligent transportation system is a product of the revolution in information and communications technologies that is the hallmark of the digital age. The basic ITS technology is oriented on three main directions: communications, information, integration. Information acquisition (collection), processing, integration, and sorting are the basic activities of ITS. In the paper, attempts have been made to present the endeavor that was made to interpret and evaluate the performance of the 27.4 Km long study corridor having eight intersections and four flyovers. The corridor consisting of six lanes as well as eight lanes divided road network. Two categories of data have been collected such as traffic data (traffic volume, spot speed, delay) and road characteristics data (no. of lanes, lane width, bus stops, mid-block sections, intersections, flyovers). The instruments used for collecting the data were video camera, stop watch, radar gun, and mobile GPS (GPS tracker lite). From the analysis, the performance interpretations incorporated were the identification of peak and off-peak hours, congestion and level of service (LOS) at midblock sections and delay followed by plotting the speed contours. The paper proposed the urban corridor management strategies based on sensors integrated into both vehicles and on the roads that those have to be efficiently executable, cost-effective, and familiar to road users. It will be useful to reduce congestion, fuel consumption, and pollution so as to provide comfort, safety, and efficiency to the users.

Keywords: ITS strategies, congestion, planning, mobility, safety

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Authors: Thian Khoon Tan, Poi Sim Khiew, Wee Siong Chiu, Chin Hua Chia

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This study investigates the efficacy of magnetically enhanced zinc oxide (MZnO) nanoparticles as a photocatalyst in the photodegradation of synthetic dyes, especially azo dyes. This magnetised zinc oxide has been simply fabricated by mechanical mixing through low-temperature calcination. This MZnO has been analysed through several analytical measurements, including FESEM, XRD, BET, EDX, and TEM, as well as VSM analysis which reflects successful fabrication. A high volume of azo dyes was found in industries effluent wastewater. They contribute to serious environmental stability and are very harmful to human health due to their high stability and carcinogenic properties. Therefore, five azo dyes, Reactive Red 120 (RR120), Disperse Blue 15 (DB15), Acid Brown 14 (AB14), Orange G (OG), and Acid Orange 7 (AO7), have been randomly selected to study their photodegradation property with reference to few characteristics, such as number of azo functional groups, benzene groups, molecular mass, and absorbance. The photocatalytic degradation efficiency was analysed by using a UV-vis spectrophotometer, where the reaction rate constant was obtained. It was found that azo dyes were significantly degraded through the first-order rate constant, which shows a higher kinetic constant as the number of azo functional groups and benzene group increases. However, the kinetic constant is inversely proportional to the molecular weight of these azo dyes.

Keywords: nanoparticles, photocatalyst, magnetically enhanced, wastewater, synthetic dyes, azo dyes

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Authors: Nigatu Tadesse, Ying Liu, Juan Li, Hong Ming Liu

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Gastric carcinogenesis is a lengthy process of histopathological transition from normal to atrophic gastritis (AG) to intestinal metaplasia (GIM), dysplasia toward gastric cancer (GC). The stage of GIM identified as precancerous lesions with resistance to H-pylori eradication and recurrence after endoscopic surgical resection therapies. GIM divided in to two morphologically distinct phenotypes such as complete GIM bearing intestinal type morphology whereas the incomplete type has colonic type morphology. The incomplete type GIM considered to be the greatest risk factor for the development of GC. Studies indicated the expression of the caudal type homeobox 2 (CDX2) gene is responsible for the development of complete GIM but its progressive downregulation from incomplete metaplasia toward advanced GC identified as the risk for IM progression and neoplastic transformation. The downregulation of CDX2 gene have promoted cell growth and proliferation in gastric and colon cancers and ascribed in chemo-treatment inefficacies. CDX2 downregulated through promoter region hypermethylation in which the methylation frequency positively correlated with the dietary history of the patients, suggesting the role of diet as methyl carbon donor sources such as methionine. However, the metabolism of exogenous methionine is yet unclear. Targeting exogenous methionine metabolism has become a promising approach to limits tumor cell growth, proliferation and progression and increase treatment outcome. This review article discusses molecular alterations that could shed light on the potential of exogenous methionine metabolisms, such as gut microbiota alteration as sources of methionine to host cells, metabolic pathway signaling via PI3K/AKt/mTORC1-c-MYC to rewire exogenous methionine and signature of increased gene methylation index, cell growth and proliferation in GIM, with insights to new treatment avenue via targeting methionine metabolism, and the need for future integrated studies on molecular alterations and metabolomics to uncover altered methionine metabolism and characterization of CDX2 methylation in gastric intestinal metaplasia for potential therapeutic exploitation.

Keywords: altered methionine metabolism, Intestinal metaplesia, CDX2 gene, gastric cancer

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Authors: Geetakshi Arora, Danish Malhotra

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Diabetic wounds are serious health issues and often fail to heal, leading to limb amputation that makes the life of the patient miserable. Delayed wound healing has been characterized by an increase in matrix metalloproteinase-9 (MMP-9). Thus research throughout the world has been going on to develop selective MMP-9 inhibitors for aiding diabetic wound healing. Bioactive constituents from natural sources always served as potential leads in drug development with high rates of success. Considering the need for novel selective MMP-9 inhibitors and the importance of natural bioactive compounds in drug development, we have screened a library of bioactive constituents from plant sources that were effective in diabetic wound healing on human MMP-9 (hMMP-9) using molecular docking studies. Screened constituents are ranked according to their dock score, ∆G value (binding affinity), and Ligand efficiency evaluated from FleXX docking and Hyde scoring modules available with drug designing platform LeadIT. Rhamnocitrin showed the highest correlation between dock score, ∆G value (binding affinity), and Ligand efficiency was further explored for binding interactions with hMMP-9. The overall study suggest that Rhamnocitrin is sufficiently decorated with both hydrophilic and hydrophobic substitutions that perfectly block hMMP-9 and act as a potential lead in the design and development of selective hMMP-9 inhibitors.

Keywords: MMP-9, diabetic wound, molecular docking, phytoconstituents

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Authors: Danny Mwangi, Collins Oduor Ondiek

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Mass mobility is one of the most important characteristics of every industrialized civilization. Man must travel about in order to fulfill his commitment to putting food on his table. As a result, movement is an important part of human life. Man must travel from one place to another. This is a natural trait of humans, according to elementary science. Variables in human mobility have arisen as a result of technological advancements over time. Public transit is one of these modes of transportation. When it comes to reducing safety-related risks in the public transport system, awareness is crucial. So much so even when it comes to public transportation in Kenya. Having a system that can be able to keep users updated with real-time traffic updates on the route, they are on and also have the ability to rate drivers after a trip could go a long way in improving safety on Kenyan roads. What this proposed system is intended to accomplish is to reduce occurrences of reckless driving and give matatu drivers the feeling that they are accountable to someone and more so have the incentive to be better drivers who are motivated to follow the law and have passenger safety as a priority. The research was conducted, and the findings show that 95.2% of respondents were not satisfied with the current safety measures in the Kenyan public transport sector. This means that the chances for this system to be accepted in the market are high because it addresses a key issue. 98.8% of the respondents were of the opinion that the implementation of the proposed system would significantly increase safety measures in the public transport sector. During the research, it was clear that the main challenge 77.1% of the respondents face when using public transport is that there is no way to monitor driver safety performance, and 68.7% of the respondent believed the widespread use of unroadworthy public transit vehicles contributed to the lack of safety when using public transport. However, 77.1% of the respondents expect the benefit of creating a sense of accountability for the drivers, and 74.7% of the respondents expect the benefit of increased passenger safety. 63.9% believe that with the implementation of the system, there will be the benefit of monitoring driver performance. This shows that with the implementation of the proposed system, it will be possible to make a lot of progress in terms of making Kenyan roads safer when using public transit. According to the findings, it is recommended that this proposed public transportation safety awareness system be implemented as it will be able to address matatu passengers' safety concerns while also encouraging matatu drivers to drive more carefully. As a result, it's a project with a chance of becoming viable, marketable, and feasible.

Keywords: public safety, public transportation, accountable driving, safe transportation

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Authors: Samira Hamiditehrani

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Automated vehicles (AVs) are emerging technologies that could potentially offer a wide range of opportunities and challenges for the transportation sector. The advent of AV technology has also resulted in new business models in shared mobility services where many ride hailing and car sharing companies are developing on-demand AVs including shared automated vehicles (SAVs) and pooled automated vehicles (Pooled AVs). SAVs and Pooled AVs could provide alternative shared mobility services which encourage sustainable transport systems, mitigate traffic congestion, and reduce automobile dependency. However, the success of on-demand AVs in addressing major transportation policy issues depends on whether and how the public adopts them as regular travel modes. To identify conditions under which individuals may adopt on-demand AVs, previous studies have applied human behavior and technology acceptance theories, where Theory of Planned Behavior (TPB) has been validated and is among the most tested in on-demand AV research. In this respect, this study has three objectives: (a) to propose and validate a theoretical model for behavioral intention to use SAVs and Pooled AVs by extending the original TPB model; (b) to identify the characteristics of early adopters of SAVs, who prefer to have a shorter and private ride, versus prospective users of Pooled AVs, who choose more affordable but longer and shared trips; and (c) to investigate Canadians’ intentions to adopt on-demand AVs for regular trips. Toward this end, this study uses data from an online survey (n = 3,622) of workers or adult students (18 to 75 years old) conducted in October and November 2021 for six major Canadian metropolitan areas: Toronto, Vancouver, Ottawa, Montreal, Calgary, and Hamilton. To accomplish the goals of this study, a base bivariate ordered probit model, in which both SAV and Pooled AV adoptions are estimated as ordered dependent variables, alongside a full structural equation modeling (SEM) system are estimated. The findings of this study indicate that affective motivations such as attitude towards AV technology, perceived privacy, and subjective norms, matter more than sociodemographic and travel behavior characteristic in adopting on-demand AVs. Also, the results of second objective provide evidence that although there are a few affective motivations, such as subjective norms and having ample knowledge, that are common between early adopters of SAVs and PooledAVs, many examined motivations differ among SAV and Pooled AV adoption factors. In other words, motivations influencing intention to use on-demand AVs differ among the service types. Likewise, depending on the types of on-demand AVs, the sociodemographic characteristics of early adopters differ significantly. In general, findings paint a complex picture with respect to the application of constructs from common technology adoption models to the study of on-demand AVs. Findings from the final objective suggest that policymakers, planners, the vehicle and technology industries, and the public at large should moderate their expectations that on-demand AVs may suddenly transform the entire transportation sector. Instead, this study suggests that SAVs and Pooled AVs (when they entire the Canadian market) are likely to be adopted as supplementary mobility tools rather than substitutions for current travel modes

Keywords: automated vehicles, Canadian perception, theory of planned behavior, on-demand AVs

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Authors: Amr Saeb, Khalid Al-Rubeaan, Mohamed Abouelhoda, Manojkumar Selvaraju, Hamsa Tayeb

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Background: P. mirabilis is a common uropathogenic bacterium that can cause major complications in patients with long-standing indwelling catheters or patients with urinary tract anomalies. In addition, P. mirabilis is a common cause of chronic osteomyelitis in diabetic foot ulcer (DFU) patients. Methodology: P. mirabilis SCDR1 was isolated from a diabetic ulcer patient. We examined P. mirabilis SCDR1 levels of resistance against nano-silver colloids, the commercial nano-silver and silver containing bandages and commonly used antibiotics. We utilized next generation sequencing techniques (NGS), bioinformatics, phylogenetic analysis and pathogenomics in the identification and characterization of the infectious pathogen. Results: P. mirabilis SCDR1 is a multi-drug resistant isolate that also showed high levels of resistance against nano-silver colloids, nano-silver chitosan composite and the commercially available nano-silver and silver bandages. The P. mirabilis-SCDR1 genome size is 3,815,621 bp with G+C content of 38.44%. P. mirabilis-SCDR1 genome contains a total of 3,533 genes, 3,414 coding DNA sequence genes, 11, 10, 18 rRNAs (5S, 16S, and 23S), and 76 tRNAs. Our isolate contains all the required pathogenicity and virulence factors to establish a successful infection. P. mirabilis SCDR1 isolate is a potential virulent pathogen that despite its original isolation site, wound, it can establish kidney infection and its associated complications. P. mirabilis SCDR1 contains several mechanisms for antibiotics and metals resistance including, biofilm formation, swarming mobility, efflux systems, and enzymatic detoxification. Conclusion: P. mirabilis SCDR1 is the spontaneous nano-silver resistant bacterial strain. P. mirabilis SCDR1 strain contains all reported pathogenic and virulence factors characteristic for the species. In addition, it possesses several mechanisms that may lead to the observed nano-silver resistance.

Keywords: Proteus mirabilis, multi-drug resistance, silver nanoparticles, resistance, next generation sequencing techniques, genome analysis, bioinformatics, phylogeny, pathogenomics, diabetic foot ulcer, xenobiotics, multidrug resistance efflux, biofilm formation, swarming mobility, resistome, glutathione S-transferase, copper/silver efflux system, altruism

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Authors: Amel Ltifi, Ahmed Zouinkhi, Med Salim Bouhlel

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Spontaneous networks such as VANET are in general deployed in an open and thus easily accessible environment. Therefore, they are vulnerable to attacks. Trust management is one of a set of security solutions dedicated to this type of networks. Moreover, the strong mobility of the nodes (in the case of VANET) makes the establishment of a trust management system complex. In this paper, we present a concept of ‘Active Vehicle’ which means an autonomous vehicle that is able to make decision about trustworthiness of alert messages transmitted about road accidents. The behavior of an “Active Vehicle” is modeled using Petri Nets.

Keywords: active vehicle, cooperation, petri nets, trust management, VANET

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Authors: Wei-Po Wu, Wen-Yu Liu, Wei−Ting Lin, Hen-Yu Lien

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Introduction: Improving balance function for individuals after stroke is a crucial target in physiotherapy. Aquatic therapy which challenges individual’s postural control in an unstable fluid environment may be beneficial in enhancing balance functions. The purposes of the systematic review with meta-analyses were to validate the effects of aquatic therapy in improving balance functions for individuals with strokes in contrast to conventional physiotherapy. Method: Available studies were explored from three electronic databases: PubMed, Scopus, and Web of Science. During literature search, the published date of studies was not limited. The study design of the included studies should be randomized controlled trials (RCTs) and the studies should contain at least one outcome measurement of balance function. The PEDro scale was adopted to assess the quality of included studies, while the 'Oxford Centre for Evidence-Based Medicine 2011 Levels of Evidence' was used to evaluate the level of evidence. After the data extraction, studies with same outcome measures were pooled together for meta-analysis. Result: Ten studies with 282 participants were included in analyses. The research qualities of the studies were ranged from fair to good (4 to 8 points). Levels of evidence of the included studies were graded as level 2 and 3. Finally, scores of Berg Balance Scale (BBS), Eye closed force plate center of pressure velocity (anterior-posterior, medial-lateral axis) and Timed up and Go test were pooled and analyzed separately. The pooled results shown improvement in balance function (BBS mean difference (MD): 1.39 points; 95% confidence interval (CI): 0.05-2.29; p=0.002) (Eye closed force plate center of pressure velocity (anterior-posterior axis) MD: 1.39 mm/s; 95% confidence interval (CI): 0.93-1.86; p<0.001) (Eye closed force plate center of pressure velocity (medial-lateral) MD: 1.48 mm/s; 95% confidence interval (CI): 0.15-2.82; p=0.03) and mobility (MD: 0.9 seconds; 95% CI: 0.07-1.73; p=0.03) of stroke individuals after aquatic therapy compared to conventional therapy. Although there were significant differences between two treatment groups, the differences in improvement were relatively small. Conclusion: The aquatic therapy improved general balance function and mobility in the individuals with stroke better than conventional physiotherapy.

Keywords: aquatic therapy, balance function, meta-analysis, stroke, systematic review

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Authors: Nivedita Paul

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The changing character of marriage be it arranged marriage, love marriage, polygamy, informal unions, all signify different gender relations in everyday lives. Marriages in India are part and parcel of the kinship and cultural practices. Arranged marriage is still the dominant form of marriage where spouse selection is the initiative and decision of the parents; but its form is changing, as women are now actively participating in spouse selection but with parental consent. Spouse selection related decision making is important because marriage as an institution brings social change and gender inequality; especially in a women’s life as marriages in India are mostly patrilocal. Moreover, the amount of say in spouse selection can affect a woman’s reproductive rights, domestic violence issues, household resource allocation, communication possibilities with the spouse/husband, marital life, etc. The present study uses data from Indian Human Development Survey II (2011-12) which is a nationally representative multitopic survey that covers 41,554 households. Currently, married women of age group 15-49 in their first marriage; whose year of marriage is from 1970s to 2000s have been taken for the study. Based on spouse selection experiences, the sample of women has been divided into three marriage categories-self, semi and family arranged. Women in self arranged or love marriage is the sole decision maker in choosing the partner, in semi arranged marriage or arranged marriage with consent both parents and women together take the decision, whereas in family arranged or arranged marriage without consent only parents take the decision. The main aim of the study is to find the relationship between spouse selection experiences and women’s autonomy in India. Decision making in economic matters, child and health related decision making, mobility and access to resources are taken to be proxies of autonomy. Method of ordinal regression has been used to find the relationship between spouse selection experiences and autonomy after marriage keeping other independent variables as control factors. Results show that women in semi arranged marriage have more decision making power regarding financial matters of the household, health related matters, mobility and accessibility to resources, when compared to women in family, arranged marriages. For freedom of movement and access to resources women in self arranged marriage have the highest say or exercise greatest power. Therefore, greater participation of women (even though not absolute control) in spouse selection may lead to greater autonomy after marriage.

Keywords: arranged marriage, autonomy, consent, spouse selection

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Authors: Jiajia Yao, Guanlin Wu, Fang Liu, Junshuai Xue, Yue Hao

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This study reports on the epitaxial growth of a GaN-based resonant tunneling diode (RTD) structure with stable and repeatable double negative differential resistance (NDR) characteristics at room temperature on a c-plane GaN-on-sapphire template using plasma-assisted molecular beam epitaxy (PA-MBE) technology. In this structure, two independent AlN/GaN RTDs are epitaxially connected in series in the vertical growth direction through a silicon-doped GaN layer. As the collector electrode bias voltage increases, the two RTDs respectively align the ground state energy level in the quantum well with the 2DEG energy level in the emitter accumulation well to achieve quantum resonant tunneling and then reach the negative differential resistance (NDR) region. The two NDR regions exhibit similar peak current densities and peak-to-valley current ratios, which are 230 kA/cm² and 249 kA/cm², 1.33 and 1.38, respectively, for a device with a collector electrode mesa diameter of 1 µm. The consistency of the NDR is much higher than the results of on-chip discrete RTD device interconnection, resulting from the smaller chip area, fewer interconnect parasitic parameters, and less process complexity. The methods and results presented in this paper show the brilliant prospects of GaN RTDs in the development of multi-value logic digital circuits.

Keywords: MBE, AlN/GaN, RTDs, double NDR

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