Search results for: molecular mobility

Authors: Mojtaba Mirmontazemi, Habibollah Dadgar

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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

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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: Sonja Gögele, Petra Kletzenbauer

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International strategies are ranked as one of the core activities in the development plans of Austrian universities. This has led to numerous promising activities in terms of internationalization (i.e. development of international degree programmes, increased staff, and student mobility, and blended international projects). The latest innovative approach are so called Blended Intensive Programmes (BIP), which combine jointly delivered teaching and learning elements of at least three participating ERASMUS universities in a virtual and short-term mobility setup. Students who participate in BIP can maintain their study plans at their home institution and include BIP as a parallel activity. This paper presents the experiences of this programme on the topic of sustainable computing hosted by the University of Applied Sciences FH JOANNEUM. By means of an online survey and face-to-face interviews with all stakeholders (20 students, 8 professors), the empirical study addresses the challenges of hosting an international blended learning programme (i.e. virtual phase and on-site intensive phase) and discusses the impact of such activities in terms of innovative pedagogy (i.e. virtual collaboration, research-based learning).

Keywords: internationalization, collaborative learning, blended intensive programme, pedagogy

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Authors: Dilip Depan, Austin Simoneaux, William Chirdon, Ahmed Khattab

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In this study, we present a novel approach to synthesize polymer nanocomposites with nanohybrid shish-kebab architecture (NHSK). For this low-density and high density polyethylene (PE) was crystallized on various carbon nano-fillers using a novel and convenient method to prepare high-yield NHSK. Polymer crystals grew epitaxially on carbon nano-fillers using a solution crystallization method. The mixture of polymer and carbon fillers in xylene was flocculated and precipitated in ethanol to improve the product yield. Carbon nanofillers of varying diameter were also used as a nucleating template for polymer crystallization. The morphology of the prepared nanocomposites was characterized scanning electron microscopy (SEM), while differential scanning calorimetry (DSC) was used to quantify the amount of crystalline polymer. Interestingly, whatever the diameter of the carbon nanofiller is, the lamellae of PE is always perpendicular to the long axis of nanofiller. Surface area analysis was performed using BET. Our results indicated that carbon nanofillers of varying diameter can be used to effectively nucleate the crystallization of polymer. The effect of molecular weight and concentration of the polymer was discussed on the basis of chain mobility and crystallization capability of the polymer matrix. Our work shows a facile, rapid, yet high-yield production method to form polymer nanocomposites to reveal application potential of NHSK architecture.

Keywords: carbon nanotubes, polyethylene, nanohybrid shish-kebab, crystallization, morphology

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Authors: Cheryl-Ann Sarita Boodram

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Historically, the movement of people has been the subject of socio-political and economic regulatory policies which congeal to regulate human mobility and establish geopolitical and spatial identities and borderlands. As migratory practices evolved, so too has the problematization associated with movement, migration and citizenship. The emerging trends have led to active development of immigration technology governing human mobility and the naming of migratory practices. One such named phenomenon is ‘deportation’ or the forced removal of individuals from their adopted country. Deportation, has gained much attention within the human mobility landscape in the past twenty years following the September 2001 terrorist attack on the World Trade Centre in New York. In a reactionary move, several metropolitan countries, including Canada and the United Kingdom enacted or reviewed immigration laws which further enabled the removal of foreign born criminals to the land of their birth in the global south. Existing studies fall short of understanding the multiple textures of the forced returned migration experiences and the social injustices resulting from deportation displacement. This study brings together indigenous research methodologies through the use of participatory action research and social work with returned migrants in Trinidad and Tobago to uncover the experiences of displacement of deported nationals. The study explores the experiences of negotiating life as a ‘stranger’ and how return has influenced the construction of identities of returned nationals. Findings from this study reveal that deportation has led to inequalities and facilitated ‘othering’ of this group within their own country of birth. The study further highlighted that deportation leads to circuits of dispossession, and perpetuates inequalities. This study provides original insights into the way returned migrants negotiate, map and embody ‘strangeness’ and manage their return to a soil they consider unfamiliar and alien.

Keywords: stranger, alien geographies, displacement, deportation, negotiating strangeness, identity, otherness, alien landscapes

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Authors: Elena Samarsky

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According to German national records and willingness to migrate surveys, emigration is much more attractive for better educated citizens employed in white-collar positions, with academics displaying the highest migration rate. The case study of academic migration from Germany is furthermore intriguing due to the country's financial power, competitive labour market and relatively good life-standards, working conditions and high wage rates. Investigation of such mobility challenges traditional economic view on migration, as it raises the question of why people chose to leave their highly-industrialized countries known for their high life-standards, stable political scene and prosperous economy. Within the regional domain, examining mobility of Germans contributes to the ongoing debate over the extent of influence of the EU mobility principle on migration decision. The latter is of particular interest, as it may shed the light on the extent to which it frames individual migration path, defines motivations and colours the experiences of migration action itself. The paper is based on the analysis of the migration decisions obtained through in-depth interviews with German academics employed in the UK. These retrospective interviews were conducted with German academies across selected universities in the UK, employed in a variety of academic fields, and different career stages. Interviews provide a detailed description of what motivated people to search for a post in another country, which attributes of such job are needed to be satisfied in order to facilitate migration, as well as general information on particularities of an academic career and institutions involved. In the course of the project, it became evident that although securing financial stability was non-negotiable factor in migration (e.g., work contract singed before relocation) non-pecuniary motivations played significant role as well. Migration narratives of this group - the highly skilled, whose human capital is transferable, and whose expertise is positively evaluated by countries, is mainly characterised by search for personal development and career advancement, rather than a direct increase in their income. Such records are also consistent in showing that in case of academics, scientific freedom and independence are the main attributes of a perfect job and are a substantial motivator. On the micro level, migration is rather depicted as an opportunistic action addressed in terms of voluntary and rather imposed decision. However, on the macro level, findings allow suggesting that such opportunities are rather an outcome embedded in the peculiarities of academia and its historical and structural developments. This, in turn, contributes significantly to emergence of a scene in which migration action takes place. The paper suggest further comparative research on the intersection of the macro and micro level, and in particular how both national academic institutions and the EU mobility principle shape migration of academics. In light of continuous attempts to make the European labour market more mobile and attractive such findings ought to have direct implications on policy.

Keywords: migration, EU, academics, highly skilled labour

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Authors: Dong Xie, Jun Zhao, Yiming Weng

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One of the challenges in dental cement biomaterials is how to make a restorative with mechanical strengths and wear resistance that are comparable to contemporary dental resin composites. Currently none of the dental cement restoratives has been used in high stress-bearing sites due to their low mechanical strengths and poor wear-resistance. The objective of this study was to synthesize and characterize the poly(alkenoic acid)s with different molecular structures, use these polymers to formulate a dental cement restorative, and study the effect of molecular structures on reaction kinetics, viscosity, and mechanical strengths of the formed polymers and cement restoratives. In this study, poly(alkenoic acid)s with different molecular structures were synthesized. The purified polymers were formulated with commercial Fuji II LC glass fillers to form the experimental cement restoratives. The reaction kinetics was studied via 1HNMR spectroscopy. The formed restoratives were evaluated using compressive strength, diametral tensile strength, flexural strength, hardness and wear-resistance tests. Specimens were conditioned in distilled water at 37 oC for 24 h prior to testing. Fuji II LC restorative was used as control. The results show that the higher the arm number and initiator concentration, the faster the reaction was. It was also found that the higher the arm number and branching that the polymer had, the lower the viscosity of the polymer in water and the lower the mechanical strengths of the formed restorative. The experimental restoratives were 31-53% in compressive strength, 37-55% in compressive modulus, 80-126% in diametral tensile strength, 76-94% in flexural strength, 4-21% in fracture toughness and 53-96% in hardness higher than Fuji II LC. For wear test, the experimental restoratives were only 5.4-13% of abrasive and 6.4-12% of attritional wear depths of Fuji II LC in each wear cycle. The aging study also showed that all the experimental restoratives increased their strength continuously during 30 days, unlike Fuji II LC. It is concluded that polymer molecular structures have significant and positive impact on mechanical properties of dental cement restoratives.

Keywords: dental materials, polymers, strength, biomaterials

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Authors: Saule Mussabekova

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Forensic investigation of human teeth plays an important role in detection of crime, particularly in cases of personal identification of dead bodies changed by putrefactive processes or skeletonized bodies as well as when finding bodies of unknown persons. 152 teeth have been investigated; 85 of them belonged to men and 67 belonged to women taken from alive people of different age. Teeth have been investigated after extraction. Two types of teeth have been investigated: teeth without integrity violation of dental crown and teeth with different degrees of its violation. Additionally, 517 teeth have been investigated that were collected from dead bodies, 252 of which belonged to women and 265 belonged to men, whatever the cause of death with death limitation from 1 month to 20 years. Isohemagglutinating serums and Coliclons of different series have been used for the research of tooth-group specificity by serological methods according to the AB0 system. Standard protocols of different techniques have been used for DNA purification from teeth (by reagent Chelex 100 produced by Bio-Rad using reagent kit 'DNA IQTM System' produced by Promega company (USA) and using columns 'QIAamp DNA Investigator Kit' produced by Qiagen company). Results of comparative forensic investigation of human teeth using serological and molecular genetic methods have shown that use of serological methods for forensic identification is sensible only in cases of preselection prior to the next molecular genetic investigation as well as in cases of impossibility of corresponding genetic investigation for different objective reasons. A number of advantages of methods of molecular genetics in the dental investigation have been marked, particularly in putrefactive changes, in personal identification. Key moments of modern condition of personal identification have been reflected according to dental state. Prospective directions of advance preparation of material have been emphasized for identification of teeth in forensic practice.

Keywords: dental state, forensic identification, molecular genetic analysis, teeth

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Authors: Trevor Kroeger, Hayden Williams, Edward Holzinger, David Coleman, Brian Haberman

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The network connectivity of medical devices is increasing at a rapid rate. Many medical devices, such as vital sign monitors, share information via wireless or wired connections. However, these connectivity options suffer from a variety of well-known limitations. Wireless connectivity, especially in the unlicensed radio frequency bands, can be disrupted. Such disruption could be due to benign reasons, such as a crowded spectrum, or to malicious intent. While wired connections are less susceptible to interference, they inhibit the mobility of the medical devices, which could be critical in a variety of scenarios. This work explores the application of Light Fidelity (Li-Fi) communication to enhance the security, performance, and mobility of medical devices in connected healthcare scenarios. A simple bridge for connected devices serves as an avenue to connect traditional medical devices to the Li-Fi network. This bridge was utilized to conduct bandwidth tests on a small Li-Fi network installed into a Mock-ICU setting with a backend enterprise network similar to that of a hospital. Mobile and stationary tests were conducted to replicate various different situations that might occur within a hospital setting. Results show that in room Li-Fi connectivity provides reasonable bandwidth and latency within a hospital like setting.

Keywords: hospital, light fidelity, Li-Fi, medical devices, security

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Authors: C. Labate, M. P. De Santo, G. Lombardo, R. Barberi, M. Lombardo, N. M. Ziebarth

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In the past decades, the importance of corneal biomechanics in the normal and pathological functions of the eye has gained its credibility. In fact, the mechanical properties of biological tissues are essential to their physiological function. We are convinced that an improved understanding of the nanomechanics of corneal tissue is important to understand the basic molecular interactions between collagen fibrils. Ultimately, this information will help in the development of new techniques to cure ocular diseases and in the development of biomimetic materials. Therefore, nanotechnology techniques are powerful tools and, in particular, Atomic Force Microscopy has demonstrated its ability to reliably characterize the biomechanics of biological tissues either at the micro- or nano-level. In the last years, we have investigated the mechanical anisotropy of the human corneal stroma at both the tissue and molecular levels. In particular, we have focused on corneal cross-linking, an established procedure aimed at slowing down or halting the progression of the disease known as keratoconus. We have obtained the first evidence that riboflavin/UV-A corneal cross-linking induces both an increase of the elastic response and a decrease of the viscous response of the most anterior stroma at the scale of stromal molecular interactions.

Keywords: atomic force spectroscopy, corneal stroma, cross-linking, viscoelasticity

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Authors: Yuyun Wabula, B. J. Dewancker

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In the past decade, the social networking app has been growing very rapidly. Geolocation data is one of the important features of social media that can attach the user's location coordinate in the real world. This paper proposes the use of geolocation data from the Twitter social media application to gain knowledge about urban dynamics, especially on human mobility behavior. This paper aims to explore the relation between geolocation Twitter with the existence of people in the urban area. Firstly, the study will analyze the spread of people in the particular area, within the city using Twitter social media data. Secondly, we then match and categorize the existing place based on the same individuals visiting. Then, we combine the Twitter data from the tracking result and the questionnaire data to catch the Twitter user profile. To do that, we used the distribution frequency analysis to learn the visitors’ percentage. To validate the hypothesis, we compare it with the local population statistic data and land use mapping released by the city planning department of Makassar local government. The results show that there is the correlation between Twitter geolocation and questionnaire data. Thus, integration the Twitter data and survey data can reveal the profile of the social media users.

Keywords: geolocation, Twitter, distribution analysis, human mobility

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Authors: K. R. Guna, Aldin Justin Sundararaj, B. C. Pillai, A. N. Subash

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A systematic study has been made for ignition delay times measurement behind a reflected shock wave for the low molecular weight hydrocarbon fuel in argon simulated gas mixtures. The low molecular hydrocarbon fuel–oxygen was diluted with argon for desired concentration is taken for the study. The suitability of the shock tube for measuring the ignition delay time is demonstrated by measuring the ignition delay for the liquefied petroleum gas for equivalence ratios (ф=0.5 & 1) in the temperature range 1150-1650 K. The pressure range was fixed from 5-15 bar. The ignition delay was measured by recording the ignition-induced pressure jump and emission from CH radical simultaneously. From conducting experiments, it was found that the ignition delay time for liquefied petroleum gas reduces with increase in temperature. The shock tube was calibrated for ethane-oxygen gas mixture and the results obtained from this study is compared with the earlier reported values and found to be comparably well suited for the measurement of ignition delay times. The above work was carried out using the shock tube facility at propulsion and high enthalpy laboratory, Karunya University.

Keywords: ignition delay, LPG, reflected shock, shock wave

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Authors: Aditya Purohit, Neha Bansal

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Unplanned urbanization and multidirectional sprawl of the cities have resulted in increased motorization and deteriorating transport conditions like traffic congestion, longer commuting, pollution, increased carbon footprint, and above all increased fatalities. In order to overcome these problems, various practices have been adopted including– promoting and implementing mass transport; traffic junction channelization; smart transport etc. However, these methods are found to be primarily focusing on vehicular mobility rather than people accessibility. With this research gap, this paper tries to resolve the mobility issues for Ahmedabad city in India, which being the economic capital Gujarat state has a huge commuter and visitor inflow. This research aims to resolve the traffic congestion and urban mobility issues focusing on Gujarat State Regional Transport Corporation (GSRTC) for the city of Ahmadabad by analyzing the existing operations and network structure of GSRTC followed by finding possibilities of integrating it with other modes of urban transport. The network restructuring (NR) methodology is used with appropriate variations, based on commuter demand and growth pattern of the city. To do these ‘scenarios’ based on priority issues (using 12 parameters) and their best possible solution, are established after route network analysis for 2700 population sample of 20 traffic junctions/nodes across the city. Approximately 5% sample (of passenger inflow) at each node is considered using random stratified sampling technique two scenarios are – Scenario 1: Resolving mobility issues by use of Special Purpose Vehicle (SPV) in joint venture to GSRTC and Private Operators for establishing feeder service, which shall provide a transfer service for passenger for movement from inner city area to identified peripheral terminals; and Scenario 2: Augmenting existing mass transport services such as BRTS and AMTS for using them as feeder service to the identified peripheral terminals. Each of these has now been analyzed for the best suitability/feasibility in network restructuring. A desire-line diagram is constructed using this analysis which indicated that on an average 62% of designated GSRTC routes are overlapping with mass transportation service routes of BRTS and AMTS in the city. This has resulted in duplication of bus services causing traffic congestion especially in the Central Bus Station (CBS). Terminating GSRTC services on the periphery of the city is found to be the best restructuring network proposal. This limits the GSRTC buses at city fringe area and prevents them from entering into the city core areas. These end-terminals of GSRTC are integrated with BRTS and AMTS services which help in segregating intra-state and inter-state bus services. The research concludes that absence of integrated multimodal transport network resulted in complexity of transport access to the commuters. As a further scope of research comparing and understanding of value of access time in total travel time and its implication on generalized cost on trip and how it varies city wise may be taken up.

Keywords: mass transportation, multi-modal integration, network restructuring, travel behavior, urban transport

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Authors: Imran Muhammad

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The main cause of infectious disease in the modern world is Mycobacterium Tuberculosis (MT). To combat tuberculosis, new and efficient drugs are an urgent need in the modern world. Schif bases are potent for their biological pharmacophore activity. Thus we selected different Vanillin-based Schiff bases for their binding activity against target enzymes of Mycobacterium tuberculosis that is (DprE1 (decaprenyl phosphoryl-β-D-ribose 2′-epimerase), and DNA gyrase subunit-A), using molecular docking. We evaluate the inhibition potential, interaction, and binding mode of these compounds with the target enzymes.

Keywords: schiff bases, tuberculosis, DNA gyrase, DprE1, docking

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Authors: Samy Madbouly

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The relaxation behavior of biorenewable castor oil-based polyurethane-lignin thin films synthesized in homogenous waterborne dispersions was investigated as a function of concentration at different temperatures and frequencies using broadband dielectric relaxation spectroscopy (BDRS). The molecular dynamics of the glass relaxation process and the local relaxation process of the PU-LS thin films were studied over a wide range of temperatures (-70 to 30 ℃) and frequencies (5 × 10−2 to 0.5 × 107 Hz) for different lignin concentration. Four relaxation processes have been observed namely; ?-, β-, γ-relaxations and ionic conductivity for pure castor oil-based PU and castor oil-lignin-based PU thin films at different temperatures and frequencies ranges. The Vogel-Fulcher-Tammann equation was found to be well described the temperature dependence of the characteristic relaxation times of the ?-relaxation process. However, on the other hand, the molecular dynamics of both β- and γ-relaxation processes were given by the Arrhenius equation. The incorporation of lignin into the castor oil-based PU significantly increased the glass transition temperature and primitivity of the thin films. In addition, the broadness, intensity, and molecular dynamics of the only observed ?-relaxation process were found to be strongly dependent on lignin concentration.

Keywords: castor oil, lignin, polyurethane, dielectric, dispersions

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Authors: Auxeeliya Jesudoss, Ashraph Sulaiman, Ratnakar Kotnana

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V2V communication brings up several questions of scalability issues although message sharing in vehicular ad-hoc networks comprises of both Vehicle-to-Vehicle communications (V2V) and Vehicle to Infrastructure communication (V2I). It is not an easy task for a vehicle to verify all signatures of the messages sent by its neighboring vehicles in a timely manner, without resulting in message loss. Moreover, the communication overhead of a vehicle to authenticate another vehicle would increase together with the security of the system. Another issue to be addressed is the continuous mobility of vehicles which requires at least some information on the node’s own position to be revealed to the neighboring vehicles. This may facilitate the attacker to congregate information on a node’s position or its mobility patterns. In order to tackle these issues, this paper introduces a RSU aggregated message deliverance scheme called RAMeD. With RAMeD, roadside units (RSUs) are responsible for verifying the identity of the vehicles entering in its range, collect messages from genuine vehicles and to aggregate similar messages into groups before sending them to all the vehicles in its communication range. This aggregation will tremendously improve the rate of message delivery and reduce the message lose ratio by avoiding similar messages being sent to the vehicles redundantly. The proposed protocol is analyzed extensively to evaluate its merits and efficiency for vehicular communication.

Keywords: vehicular ad-hoc networks, V2V, V2I, VANET communication, scalability, message aggregation

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Authors: Mera-Martínez Daniela

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Dendropsophus minutus, is a species distributed in South America including the slopes of the Andes, the Amazon basin, forests of southeastern Brazil and in Guyana where tropical forests are characteristic. The relationship of amphibians found in this locality is evidenced by molecular markers, with the objective of analyzing if the geographic distance is influencing the structure of the populations of D. minutus in Guyana; we analyzed 65 sequences from the 3 localities of Guyana where haplotype networks, Mantel Test and phylogeny were realized to know the influence. It was evidenced that there is a haplotypic difference in the locality of Guyana compared to Suriname and French Guyana, but this does not have a correlation with the geographic distance, but this one can be influenced by the conditions of the places.

Keywords: phylogeography, Dendropsophus, geographic distance, molecular markers

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Authors: Rafi Ullah, Shah Muhammad Emaduddin, Taha Jilani

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Vehicle Adhoc Networks (VANET) belongs to a special class of Mobile Adhoc Network (MANET) with high mobility. Network is created by road side vehicles equipped with communication devices like GPS and Wifi etc. Since the environment is highly dynamic due to difference in speed and high mobility of vehicles and weak stability of the network connection, it is a challenging task to design an efficient routing protocol for such an unstable environment. Our proposed algorithm uses heuristic for the calculation of optimal path for routing the packet efficiently in collaboration with several other parameters like geographical location, speed, priority, the distance among the vehicles, communication range, and networks congestion. We have incorporated probabilistic, heuristic and machine learning based approach inconsistency with the relay function of the memory buffer to keep the packet moving towards the destination. These parameters when used in collaboration provide us a very strong and admissible heuristics. We have mathematically proved that the proposed technique is efficient for the routing of packets, especially in a medical emergency situation. These networks can be used for medical emergency, security, entertainment and routing purposes.

Keywords: heuristics routing, intelligent routing, VANET, route optimization

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Authors: Van Tran Thi Thuy, Dukjoon Kim

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A series of pH- and thermosensitive poly(N-isopropyl acrylamide-co-acrylic acid) were synthesized by radical polymerization and grafted on poly succinimide backbones. The poly succinimide derivatives synthesized were coated on iron oxide magnetic nanoparticles for potential applications in drug delivery systems with theranostic and molecular imaging. The structure of polymer shell was confirmed by FT-IR, H-NMR spectroscopies. Its thermal behavior was tested by UV-Vis spectroscopy. The particle size and its distribution are measured by dynamic light scattering (DLS) and transmission electron microscope (TEM). The mean diameter of the core-shell structure is from 20 to 80 nm.

Keywords: magnetic, nano, PNIPAM, polysuccinimide

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Authors: Paramita Banerjee, K. R. S. Chandrakumar, G. P. Das

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Bulk MgH2 has drawn much attention for the purpose of hydrogen storage because of its high hydrogen storage capacity (~7.7 wt %) as well as low cost and abundant availability. However, its practical usage has been hindered because of its high hydrogen desorption enthalpy (~0.8 eV/H2 molecule), which results in an undesirable desorption temperature of 3000C at 1 bar H2 pressure. To surmount the limitations of bulk MgH2 for the purpose of hydrogen storage, a detailed first-principles density functional theory (DFT) based study on the structure and stability of neutral (Mgm) and positively charged (Mgm+) Mg nanoclusters of different sizes (m = 2, 4, 8 and 12), as well as their interaction with molecular hydrogen (H2), is reported here. It has been found that due to the absence of d-electrons within the Mg atoms, hydrogen remained in molecular form even after its interaction with neutral and charged Mg nanoclusters. Interestingly, the H2 molecules do not enter into the interstitial positions of the nanoclusters. Rather, they remain on the surface by ornamenting these nanoclusters and forming new structures with a gravimetric density higher than 15 wt %. Our observation is that the inclusion of Grimme’s DFT-D3 dispersion correction in this weakly interacting system has a significant effect on binding of the H2 molecules with these nanoclusters. The dispersion corrected interaction energy (IE) values (0.1-0.14 eV/H2 molecule) fall in the right energy window, that is ideal for hydrogen storage. These IE values are further verified by using high-level coupled-cluster calculations with non-iterative triples corrections i.e. CCSD(T), (which has been considered to be a highly accurate quantum chemical method) and thereby confirming the accuracy of our ‘dispersion correction’ incorporated DFT calculations. The significance of the polarization and dispersion energy in binding of the H2 molecules are confirmed by performing energy decomposition analysis (EDA). A total of 16, 24, 32 and 36 H2 molecules can be attached to the neutral and charged nanoclusters of size m = 2, 4, 8 and 12 respectively. Ab-initio molecular dynamics (AIMD) simulation shows that the outermost H2 molecules are desorbed at a rather low temperature viz. 150 K (-1230C) which is expected. However, complete dehydrogenation of these nanoclusters occur at around 1000C. Most importantly, the host nanoclusters remain stable up to ~500 K (2270C). All these results on the adsorption and desorption of molecular hydrogen with neutral and charged Mg nanocluster systems indicate towards the possibility of reducing the dehydrogenation temperature of bulk MgH2 by designing new Mg-based nano materials which will be able to adsorb molecular hydrogen via this weak Mg-H2 interaction, rather than the strong Mg-H bonding. Notwithstanding the fact that in practical applications, these interactions will be further complicated by the effect of substrates as well as interactions with other clusters, the present study has implications on our fundamental understanding to this problem.

Keywords: density functional theory, DFT, hydrogen storage, molecular dynamics, molecular hydrogen adsorption, nanoclusters, physisorption

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Authors: K. Ali, M. F. Qamar, M. A. Zaman, M. Younus, I. Khan, S. Ehtisham-ul-Haque, R. Tamkeen, M. I. Rashid, Q. Ali

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This study centers on molecular identification of Haemonchus contortus and isolation of Benz-imidazoles (BZ) resistant strains. Different abattoirs’ of two geographic regions of Punjab (Pakistan) were frequently visited for the collection of worms. Out of 1500 (n=1500) samples that were morphologically confirmed as H. contortus, 30 worms were subjected to molecular procedures for isolation of resistant strains. Resistant worms (n=8) were further subjected to DNA gene sequencing. Bio edit sequence alignment editor software was used to detect the possible mutation, deletion, replacement of nucleotides. Genetic diversity was noticed and genetic variation existing in β-tubulin isotype 1 of the H. contortus population of small ruminants of different regions considered in this study. H. contortus showed three different type of genetic sequences. 75%, 37.5%, 25% and 12.5% of the studied samples showed 100% query cover and identity with isolates and clones of China, UK, Australia and other countries, respectively. Interestingly the neighbor countries such as India and Iran haven’t many similarities with the Pakistani isolates. Thus, it suggests that population density of same genetic makeup H. contortus is scattered worldwide rather than clustering in a single region.

Keywords: Haemonchus contortus, Benzimidazole resistant, β-tubulin-1 gene, abattoirs

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Authors: Sergio Alejandro Cuevas, Catherine Etchebest, Fernando Luis Barroso Da Silva

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The flavivirus genus has several organisms responsible for generating various diseases in humans. Special in Brazil, Zika (ZIKV), Dengue (DENV) and Yellow Fever (YFV) viruses have raised great health concerns due to the high number of cases affecting the area during the last years. Diagnostic is still a difficult issue since the clinical symptoms are highly similar. The understanding of their common structural/dynamical and biomolecular interactions features and differences might suggest alternative strategies towards differential serological diagnostics and therapeutic intervention. Due to their immunogenicity, the primary focus of this study was on the ZIKV, DENV and YFV non-structural proteins 1 (NS1) protein. By means of computational studies, we calculated the main physical chemical properties of this protein from different strains that are directly responsible for the biomolecular interactions and, therefore, can be related to the differential infectivity of the strains. We also mapped the electrostatic differences at both the sequence and structural levels for the strains from Uganda to Brazil that could suggest possible molecular mechanisms for the increase of the virulence of ZIKV. It is interesting to note that despite the small changes in the protein sequence due to the high sequence identity among the studied strains, the electrostatic properties are strongly impacted by the pH which also impact on their biomolecular interactions with partners and, consequently, the molecular viral biology. African and Asian strains are distinguishable. Exploring the interfaces used by NS1 to self-associate in different oligomeric states, and to interact with membranes and the antibody, we could map the strategy used by the ZIKV during its evolutionary process. This indicates possible molecular mechanisms that can explain the different immunological response. By the comparison with the known antibody structure available for the West Nile virus, we demonstrated that the antibody would have difficulties to neutralize the NS1 from the Brazilian strain. The present study also opens up perspectives to computationally design high specificity antibodies.

Keywords: zika, biomolecular interactions, electrostatic interactions, molecular mechanisms

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Authors: Radoslav Stojchevski, Leonid Poretsky, Dimiter Avtanski

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Proinflammatory cytokines play an important role in cancer initiation and progression by mediating the intracellular communication between the cancer cells and tumor microenvironment. Increased tumor growth causing reduced oxygen concentration and oxygen pressure commonly result in hypoxia. Mechanistically, hypoxia is characterized by stabilization and nuclear translocation of hypoxia-inducible factor 1 alpha (HIF-1α) followed by propagation of molecular pathway cascade involving multiple downstream targets. Cobalt(II) chloride (CoCl₂) is commonly used to mimic hypoxia in experimental conditions since it directly induces the expression of HIF-1α. The aim of the present study was to investigate the in vitro effects and the molecular mechanisms by which hypoxia regulates the cytokine secretory profile of breast cancer cells. As a model for this study, we used several breast cancer cell lines bearing various molecular characteristics and metastatic potential (MDA-MB-231 (clauding low, ER-/PR-/HER²⁻), MCF-7 (luminal A, ER⁺/PR⁺/HER²⁻), and BT-474 (liminal B, ER⁺/PR⁺/HER²⁺)). We demonstrated that breast cancer cells secrete numerous cytokines and cytokine ligands, including interleukins, chemokines, and growth factors. Treatment with CoCl₂significantly modulated the breast cancer cells' cytokine expression in a concentration- and time-dependent manner. These effects were mediated via activation of several signaling pathways (JNK/SAPK1, NF-κB, STAT5A/B, and Erk/MAPK1/2). Taken together, the present data define some of the molecular mechanisms by which hypoxia affects the breast cancer cells' cytokine secretory profile, thus contributing to the development of novel therapies for metastatic breast cancer.

Keywords: breast cancer, cytokines, cobalt(II) chloride (CoCl₂), hypoxia

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Authors: Azza T. Tahera, Eman M. Ahmeda, Nadia A. Khalila, Yassin M. Nissanb

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New 3-(pyridin-4-yl)-[1,2,4] triazolo [4,3-b] pyridazine derivatives 2a-i, 4a,b and 6a,b were designed, synthesized and evaluated as cytotoxic agents. All compounds were investigated for their in vitro cytotoxicity at a single dose 10-5M concentration towards 60 cancer cell lines according to USA NCI protocol. The preliminary screening results showed that the majority of tested compounds exhibited remarkable activity against SR (leukemia) cell panel. Molecular docking for all synthesized compounds was performed on the active site of c-Met kinase. The most active compounds, 2f and 4a were further evaluated at a seven dose level screening and their IC50 as a c-Met kinase inhibitors were determined in vitro.

Keywords: triazolopyridazines, pyridazines, cytotoxic activity, cell panel

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Authors: Pyar S. Jassal, Sonal Gupta, Neema Chand, Rajni Johar

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In present study, Low molecular weight chitosan naoparticles (LMWCNP) were synthesized by using low molecular weight chitosan (LMWC) and sodium tripolyphosphate for the adsorption of anthraquinone dyes from waste water. The ionic-gel technique was used for this purpose. Size of nanoparticles was determined by “Scherrer equation”. The absorbance was carried out with UV-visible spectrophotometer for Acid Green 25 (AG25) and Reactive Blue 4 (RB4) dyes solutions at λmax 644 and λmax 598 nm respectively. The removal of dyes was dependent on the pH and the optimum adsorption was between pH 2 to 9. The extraction of dyes was linearly dependent on temperature. The equilibrium parameters, RL was calculated by using the Langmuir isotherm and shows that adsorption of dyes is favorable on the LMWCNP. The XRD images of LMWC show a crystalline nature whereas LMWCNP is amorphous one. The thermo gravimetric analysis (TGA) shows that LMWCNP thermally more stable than LMWC. As the contact time increases, percentage removal of Acid Green 25 and Reactive Blue 4 dyes also increases. TEM images reveal the size of the LMWCNP were in the range of 45-50 nm. The capacity of AG25 dye on LMWC was 5.23 mg/g, it compared with LMWCNP capacity which was 6.83 mg/g respectively. The capacity of RB4 dye on LMWC was 2.30 mg/g and 2.34 mg/g was on LMWCNP.

Keywords: low molecular weight chitosan nanoparticles, anthraquinone dye, removal efficiency, adsorption isotherm

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Authors: Sudhir Kumar Sharma, Ramesh Jagannathan

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The interaction of organic and inorganic matrices of biological origin resulting in self-assembled structures with unique properties is well established. The development of such self-assembled nanostructures by synthetic and bio-inspired techniques is an established field of active research. Among bio-materials, nacre, a laminar stack of calcium carbonate nanosheets, which are interleaved with organic material, has long been focused research due to its unique mechanical properties. In this paper, we present the development of nacre-like lamellar structures made up of calcium carbonate via a wet chemical route. We used the binding affinity of carboxylate anions and calcium cations using poly (acrylic) acid (PAA) to lead CaCO₃ crystallization. In these experiments, we selected calcium acetate as the precursor molecule along with PAA (Mw ~ 8000 Da). We found that Ca⁺²/COO⁻ ratio provided a tunable control for the morphology and growth of CaCO₃ nanostructures. Drop casting one such formulation on a silicon substrate followed by calcination resulted in co-planner, molecular sheets of CaCO₃, separated by a spacer layer of carbon. The scope of our process could be expanded to produce unit cell thick molecular sheets of other important inorganic materials.

Keywords: self-assembled structures, bio-inspired materials, calcium carbonate, wet chemical route

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Authors: Alireza Jalalvand, Maryam Saleh, Somayeh Behjat Khatouni, Zahra Bahri Najafi, Foroozan Fatahinia, Narges Ismailzadeh, Behrokh Farahmand

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Object: In the last two decades, the recent outbreak of Coronavirus (SARS-CoV-2) imposed a global pandemic in the world. Despite the increasing prevalence of the disease, there are no effective drugs to treat it. A suitable and rapid way to afford an effective drug and treat the global pandemic is a computational drug study. This study used molecular docking methods to examine the potential inhibition of over 50 antiviral drugs against three fundamental proteins of SARS-CoV-2. METHODS: Through a literature review, three important proteins (a key protease, RNA-dependent RNA polymerase (RdRp), and spike) were selected as drug targets. Three-dimensional (3D) structures of protease, spike, and RdRP proteins were obtained from the Protein Data Bank. Protein had minimal energy. Over 50 antiviral drugs were considered candidates for protein inhibition and their 3D structures were obtained from drug banks. The Autodock 4.2 software was used to define the molecular docking settings and run the algorithm. RESULTS: Five drugs, including indinavir, lopinavir, saquinavir, nelfinavir, and remdesivir, exhibited the highest inhibitory potency against all three proteins based on the binding energies and drug binding positions deduced from docking and hydrogen-bonding analysis. Conclusions: According to the results, among the drugs mentioned, saquinavir and lopinavir showed the highest inhibitory potency against all three proteins compared to other drugs. It may enter laboratory phase studies as a dual-drug treatment to inhibit SARS-CoV-2.

Keywords: covid-19, drug repositioning, molecular docking, lopinavir, saquinavir

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Authors: Ágnes Győri, Éva Perpék, Zsófia Bauer, Zsuzsanna Elek

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The aim of the research (funded by Hungarian national grant, NFKI- FK 138315) is to examine the professional mobility, mental health and work environment of social workers with a complex approach. Previous international and Hungarian research has pointed out that those working in the helping professions are strongly exposed to the risk of emotional-mental-physical exhaustion due to stress. Mental and physical strain, as well as lack of coping (can) cause health problems, but its role in career change and high labor turnover has also been proven. Even though satisfaction with working conditions of those employed in the human service sector in the context of the stress burden has been researched extensively, there is a lack of large-sample international and Hungarian domestic studies exploring the effects of profession-specific conditions. Nor has it been examined how the specific features of the social profession and mental health affect the career mobility of the professionals concerned. In our research, these factors and their correlations are analyzed by means of mixed methodology, utilizing the benefits of netnographic big data analysis and a sector-specific quantitative survey. The netnographic analysis of open web content generated inside and outside the social profession offers a holistic overview of the influencing factors related to mental health and the work environment of social workers. On the one hand, the topics and topoi emerging in the external discourse concerning the sector are examined, and on the other hand, focus on mentions and streams of comments regarding the profession, burnout, stress, coping, as well as labor turnover and career changes among social professionals. The analysis focuses on new trends and changes in discourse that have emerged during and after the pandemic. In addition to the online conversation analysis, a survey of social professionals with a specific focus has been conducted. The questionnaire is based on input from the first two research phases. The applied approach underlines that the mobility paths of social professionals can only be understood if, apart from the general working conditions, the specific features of social work and the effects of certain aspects of mental health (emotional-mental-physical strain, resilience) are taken into account as well. In this paper, the preliminary results from this innovative methodological mix are presented, with the aim of highlighting new opportunities and dimensions in the research on social work. A gap in existing research is aimed to be filled both on a methodological and empirical level, and the Hungarian domestic findings can create a feasible and relevant framework for a further international investigation and cross-cultural comparative analysis. Said results can contribute to the foundation of organizational and policy-level interventions, targeted programs whereby the risk of burnout and the rate of career abandonment can be reduced. Exploring different aspects of resilience and mapping personality strengths can be a starting point for stress-management, motivation-building, and personality-development training for social professionals.

Keywords: burnout, mixed methods, netnography, professional mobility, social work

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Authors: Chro Kawyan

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Endothelin-1 (ET-1), the principal individual from the newfound mammalian endothelin group of organically dynamic peptides, was initially distinguished as a 21 buildup powerful vasoconstrictor peptide in vascular endothelial cells. However, it has since been demonstrated to have a wide range of pharmacological activities in tissues both inside and outside the cardiovascular system. Additionally, peptides that have a striking resemblance to ET-1 have been identified as the primary toxic component of snake venom. In addition, late examinations have proposed that warm blooded creatures, including people, produce three unmistakable individuals from this peptide family, ET-1, ET-2 and ET-J, which might have various profiles of organic action and may follow up on particular subtypes of endothelin receptor. Masashi Yanagisawa and Tomoh Masaki survey the ongoing status of the organic chemistry and sub-atomic science of endothelin.

Keywords: thelin, microbiology, molecular biology, cell

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Authors: Babak Safaei, A. M. Fattahi

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In the present study we have investigated axial buckling characteristics of nanocomposite beams reinforced by single-walled carbon nanotubes (SWCNTs). Various types of beam theories including Euler-Bernoulli beam theory, Timoshenko beam theory and Reddy beam theory were used to analyze the buckling behavior of carbon nanotube-reinforced composite beams. Generalized differential quadrature (GDQ) method was utilized to discretize the governing differential equations along with four commonly used boundary conditions. The material properties of the nanocomposite beams were obtained using molecular dynamic (MD) simulation corresponding to both short-(10,10) SWCNT and long-(10,10) SWCNT composites which were embedded by amorphous polyethylene matrix. Then the results obtained directly from MD simulations were matched with those calculated by the mixture rule to extract appropriate values of carbon nanotube efficiency parameters accounting for the scale-dependent material properties. The selected numerical results were presented to indicate the influences of nanotube volume fractions and end supports on the critical axial buckling loads of nanocomposite beams relevant to long- and short-nanotube composites.

Keywords: nanocomposites, molecular dynamics simulation, axial buckling, generalized differential quadrature (GDQ)

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