Search results for: Physical Activity
Commenced in January 2007
Frequency: Monthly
Edition: International
Paper Count: 11327

Search results for: Physical Activity

8057 Smart Sensor Data to Predict Machine Performance with IoT-Based Machine Learning and Artificial Intelligence

Authors: C. J. Rossouw, T. I. van Niekerk

Abstract:

The global manufacturing industry is utilizing the internet and cloud-based services to further explore the anatomy and optimize manufacturing processes in support of the movement into the Fourth Industrial Revolution (4IR). The 4IR from a third world and African perspective is hindered by the fact that many manufacturing systems that were developed in the third industrial revolution are not inherently equipped to utilize the internet and services of the 4IR, hindering the progression of third world manufacturing industries into the 4IR. This research focuses on the development of a non-invasive and cost-effective cyber-physical IoT system that will exploit a machine’s vibration to expose semantic characteristics in the manufacturing process and utilize these results through a real-time cloud-based machine condition monitoring system with the intention to optimize the system. A microcontroller-based IoT sensor was designed to acquire a machine’s mechanical vibration data, process it in real-time, and transmit it to a cloud-based platform via Wi-Fi and the internet. Time-frequency Fourier analysis was applied to the vibration data to form an image representation of the machine’s behaviour. This data was used to train a Convolutional Neural Network (CNN) to learn semantic characteristics in the machine’s behaviour and relate them to a state of operation. The same data was also used to train a Convolutional Autoencoder (CAE) to detect anomalies in the data. Real-time edge-based artificial intelligence was achieved by deploying the CNN and CAE on the sensor to analyse the vibration. A cloud platform was deployed to visualize the vibration data and the results of the CNN and CAE in real-time. The cyber-physical IoT system was deployed on a semi-automated metal granulation machine with a set of trained machine learning models. Using a single sensor, the system was able to accurately visualize three states of the machine’s operation in real-time. The system was also able to detect a variance in the material being granulated. The research demonstrates how non-IoT manufacturing systems can be equipped with edge-based artificial intelligence to establish a remote machine condition monitoring system.

Keywords: IoT, cyber-physical systems, artificial intelligence, manufacturing, vibration analytics, continuous machine condition monitoring

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8056 Hypoglycaemic and Hypolipidemic Activity of Cassia occidentalis Linn. Stem Bark Extract in Streptozotocin Induced Diabetes

Authors: Manjusha Choudhary

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Objective: Cassia occidentalis Linn. belongs to Family Caesalpiniaceae is a common weed scattered from the foothills of Himalayas to West Bengal, South India, Burma, and Sri Lanka. It is used widely in folklore medicine in India as laxative, expectorant, analgesic, anti-malarial, hepatoprotective, relaxant, anti-inflammatory and antidiabetic. The present study was carried out to investigate the hypoglycaemic and hypolipidemic activities of ethanolic extract of Cassia occidentalis stem bark. Methods: Stem bark extract of Cassia occidentalis (SBCO) was administered orally at 250 and 500 mg/kg doses to normal and streptozotocin (STZ) induced type-2 diabetic mice. Various parameters like fasting blood glucose (FBG) level, serum cholesterol, high density lipoprotein (HDL) cholesterol, triglycerides (TG), total protein, urea, creatinine, serum glutamate oxaloacetate transaminase (SGOT), serum glutamate pyruvate transaminase (SGPT) levels and physical parameters like change in body weight, food intake, water intake were performed for the evaluation of antidiabetic effects. Results: Both the doses of extract caused a marked decrease in FBG levels in STZ induced type 2 diabetic mice. Administration of SBCO led to the decrease in the blood glucose, food intake, water intake, organ weight, SGOT, SGPT levels with significant value and increased the levels of TG, HDL cholesterol, creatinine, cholesterol, total protein with a significant value (p < 0.05-0.01). The decrease in body weight induced by STZ was restored to normal with a significant value (p < 0.01) at both doses. Conclusion: Present study reveals that SBCO possess potent hypoglycaemic and hypolipidemic activities and supports the folklore use of the stem bark of plant as antidiabetic agent.

Keywords: Cassia occidentalis, diabetes, folklore, herbs, hypoglycemia, streptozotocin

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8055 Localization of Geospatial Events and Hoax Prediction in the UFO Database

Authors: Harish Krishnamurthy, Anna Lafontant, Ren Yi

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Unidentified Flying Objects (UFOs) have been an interesting topic for most enthusiasts and hence people all over the United States report such findings online at the National UFO Report Center (NUFORC). Some of these reports are a hoax and among those that seem legitimate, our task is not to establish that these events confirm that they indeed are events related to flying objects from aliens in outer space. Rather, we intend to identify if the report was a hoax as was identified by the UFO database team with their existing curation criterion. However, the database provides a wealth of information that can be exploited to provide various analyses and insights such as social reporting, identifying real-time spatial events and much more. We perform analysis to localize these time-series geospatial events and correlate with known real-time events. This paper does not confirm any legitimacy of alien activity, but rather attempts to gather information from likely legitimate reports of UFOs by studying the online reports. These events happen in geospatial clusters and also are time-based. We look at cluster density and data visualization to search the space of various cluster realizations to decide best probable clusters that provide us information about the proximity of such activity. A random forest classifier is also presented that is used to identify true events and hoax events, using the best possible features available such as region, week, time-period and duration. Lastly, we show the performance of the scheme on various days and correlate with real-time events where one of the UFO reports strongly correlates to a missile test conducted in the United States.

Keywords: time-series clustering, feature extraction, hoax prediction, geospatial events

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8054 The Relationship of Weight Regain with Biochemical and Psychological Factors in Non Postmenopausal Women

Authors: Farzad Shidfar, Najmeh Rostami, Ziaodin Mazhari, Fatemeh Hosseini Baharanchi

Abstract:

Background and Aim: The rate of failure to maintain a reduced weight has been increased. By definition, people who regain about one-third to two-thirds of their lost weight after one year from the end of the dietary treatment and return all the lost weight after 5 years it is called weight regain. This study was performed to find the causes of weight regain and its relationship with biochemical and psychological factors. Materials and Methods: This cross-sectional study was performed by reviewing the files of people who followed the dietary treatment in 1397-1398.seventy-three persons was in the weight regain group, and seventy-three people were in the weight maintenance group. Psychological factors such as depression, anxiety, quality of life, physical activity, and dietary frequency were assessed through a questionnaire, and biochemical factors such as serum insulin and fasting blood sugar were measured. The mean basal energy in the weight regain group was significantly higher than the weight maintenance group (p = 0.004). There was no significant difference between the two groups in terms of food intake and inflammatory index of food. There was no significant difference between the two groups in terms of food intake and inflammatory index of food. Mean serum insulin concentration (p = 0.023), mean fasting blood sugar (p = 0.04) and insulin resistance (p = 0.013) in the weight regain group were higher than the weight maintenance group. The weight maintenance group showed higher insulin sensitivity than the weight regain group (p = 0.005). There was no significant difference between the two groups in terms of psychological indicators. Conclusion: The only body mass index after one year from the end of the treatment period, insulin sensitivity, serum insulin concentration, fasting blood sugar, insulin resistance, selenium intake, and basal energy expenditure Specific and significant with weight regain. However, the significance of insulin resistance, basal energy expenditure, and body mass index after one year from the end of the treatment period was higher than other variables in the weight regain group.

Keywords: body weight maintenance, weight regain, insulin resistance, insulin sensitivity

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8053 Determination of the Walkability Comfort for Urban Green Space Using Geographical Information System

Authors: Muge Unal, Cengiz Uslu, Mehmet Faruk Altunkasa

Abstract:

Walkability relates to the ability of the places to connect people with varied destinations within a reasonable amount of time and effort, and to offer visual interest in journeys throughout the network. So, the good quality of the physical environment and arrangement of walkway and sidewalk appear to be more crucial in influencing the pedestrian route choice. Also, proximity, connectivity, and accessibility are significant factor for walkability in terms of an equal opportunity for using public spaces. As a result, there are two important points for walkability. Firstly, the place should have a well-planned street network for accessible and secondly facilitate the pedestrian need for comfort. In this respect, this study aims to examine the both physical and bioclimatic comfort levels of the current condition of pedestrian route with reference to design criteria of a street to access the urban green spaces. These aspects have been identified as the main indicators for walkable streets such as continuity, materials, slope, bioclimatic condition, walkway width, greenery, and surface. Additionally, the aim was to identify the factors that need to be considered in future guidelines and policies for planning and design in urban spaces especially streets. Adana city was chosen as a study area. Adana is a province of Turkey located in south-central Anatolia. This study workflow can be summarized in four stages: (1) environmental and physical data were collected by referred to literature and used in a weighted criteria method to determine the importance level of these data , (2) environmental characteristics of pedestrian routes gained from survey studies are evaluated to hierarchies these criteria of the collected information, (3) and then each pedestrian routes will have a score that provides comfortable access to the park, (4) finally, the comfortable routes to park will be mapped using GIS. It is hoped that this study will provide an insight into future development planning and design to create a friendly and more comfort street environment for the users.

Keywords: comfort level, geographical information system (GIS), walkability, weighted criteria method

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8052 Ethnographic Approach for Street Performers as Cultural Entrepreneurs

Authors: Marta Polec

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The paper outlines the problem of street performances in Poland in context of humanistic management studies. The Author perceives activity of street performers of various art and entertainment actions as a phenomenon of informal organizing, self-management and cultural entrepreneurship in urban sphere. What has to be highlighted, performative street art is not currently being an interest of scientific research as often as visual street art. That is why the Author indicates the need of including new approaches of humanistic and social disciplines, especially different management paradigms, in examining various aspects of the activity of street performers. The paper shows the results of ethnographic study based on anthropological interviews, participant observation non-participant observation, shadowing, field notes, audiovisual documentation and text analysis. The fieldwork was performed since 2014 in the old towns and major areas of several the most popular touristic Polish cities, mainly in Gdansk, Cracow, Lublin, Warsaw, and Wroclaw. The research group included street artists of various kinds of performative arts. The investigation was prepared within the ‘Ethnography of the informal organization of street artists in Poland’ project, as a part of Diamond Grant programme (the Ministry of Science and Higher Education in Poland). The first conclusion of the study is that street shows form a way of artistic self-realization and unusual promotion of creative activity in public space. As street performance helps to make some extra money and even earning a living in general, it seems to constitute a new profession. Street performers as a specific environment usually know each other and in many ways cooperate informally to carry on their shows successfully. Secondly, this activity brings plenty benefits for the local communities. Street shows attract inhabitants and tourists quite often by appealing to intangible cultural heritage and memorializing it. They also pose a space for discussing current social issues. Moreover, they disseminate relatively inexpensive public access to culture, but also state an example of social courage of choosing unconventional occupation. Finally, currently being used terms of street performers/street artists/buskers in different languages, as instance as in Polish, are still fluent and undefined. As a consequence, it brings implications for existing common knowledge about street performers, for example in establishing and implementing public policies. It impedes solving many ethical and social dilemmas concerning the question of performances in public sphere, which in some cases seem to be related to, as: children’s work, beggars’ practices or question of harmony of public space. The main aim of this study was to expose street performances as yet undefined profession, including different possibilities of interacting with the audience, based on providing impressions, experiences and memories. Although the issue seems to be current and common, in indicated context there is a lack of equal and unified approach of managing urban sphere, which in practice differs both in informal rules and official policies concerning street performances not only in cities in Poland, but also generally in Europe.

Keywords: informal, organizing, street performance, urban sphere

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8051 Recovery of Polyphenolic Phytochemicals From Greek Grape Pomace (Vitis Vinifera L.)

Authors: Christina Drosou, Konstantina E. Kyriakopoulou, Andreas Bimpilas, Dimitrios Tsimogiannis, Magdalini C. Krokida

Abstract:

Rationale: Agiorgitiko is one of the most widely-grown and commercially well-established red wine varieties in Greece. Each year viticulture industry produces a large amount of waste consisting of grape skins and seeds (pomace) during a short period. Grapes contain polyphenolic compounds which are partially transferred to wine during winemaking. Therefore, winery wastes could be an alternative cheap source for obtaining such compounds with important antioxidant activity. Specifically, red grape waste contains anthocyanins and flavonols which are characterized by multiple biological activities, including cardioprotective, anti-inflammatory, anti-carcinogenic, antiviral and antibacterial properties attributed mainly to their antioxidant activity. Ultrasound assisted extraction (UAE) is considered an effective way to recover phenolic compounds, since it combines the advantage of mechanical effect with low temperature. Moreover, green solvents can be used in order to recover extracts intended for used in the food and nutraceutical industry. Apart from the extraction, pre-treatment process like drying can play an important role on the preservation of the grape pomace and the enhancement of its antioxidant capacity. Objective: The aim of this study is to recover natural extracts from winery waste with high antioxidant capacity using green solvents so they can be exploited and utilized as enhancers in food or nutraceuticals. Methods: Agiorgitiko grape pomace was dehydrated by air drying (AD) and accelerated solar drying (ASD) in order to explore the effect of the pre-treatment on the recovery of bioactive compounds. UAE was applied in untreated and dried samples using water and water: ethanol (1:1) as solvents. The total antioxidant potential and phenolic content of the extracts was determined using the 1,1-diphenyl-2-picrylhydrazyl (DPPH) radical scavenging assay and Folin-Ciocalteu method, respectively. Finally, the profile of anthocyanins and flavonols was specified using HPLC-DAD analysis. The efficiency of processes was determined in terms of extraction yield, antioxidant activity, phenolic content and the anthocyanins and flavovols profile. Results & Discussion: The experiments indicated that the pre-treatment was essential for the recovery of highly nutritious compounds from the pomace as long as the extracts samples showed higher phenolic content and antioxidant capacity. Water: ethanol (1:1) was considered a more effective solvent on the recovery of phenolic compounds. Moreover, ASD grape pomace extracted with the solvent system exhibited the highest antioxidant activity (IC50=0.36±0.01mg/mL) and phenolic content (TPC=172.68±0.01mgGAE/g dry extract), followed by AD and untreated pomace. The major compounds recovered were malvidin3-O-glucoside and quercetin3-O-glucoside according to the HPLC analysis. Conclusions: Winery waste can be exploited for the recovery of nutritious compounds using green solvents such as water or ethanol. The pretreatment of the pomace can significantly affect the concentration of phenolic compounds, while UAE is considered a highly effective extraction process.

Keywords: agiorgitico grape pomace, antioxidants, phenolic compounds, ultrasound assisted extraction

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8050 Effects of Green Walnut Husk and Olive Pomace Extracts on Growth of Tomato Plants and Root-Knot Nematode (Meloidogyne incognita)

Authors: Yasemin Kavdir, Ugur Gozel

Abstract:

This study was conducted to determine the nematicidal activity of green walnut husk (GWH) and olive pomace (OP) extracts against root-knot nematode (Meloidogyne incognita). Aqueous extracts of GWH and OP were mixed with sandy loam soil at the rates of 0, 6,12,18,24, 60 and 120 ml kg-1. All pots were arranged in a randomized complete block design and replicated four times under controlled atmosphere conditions. Tomato seedlings were grown in sterilized soil then they were transplanted to pots. Inoculation was done by pouring the 20 ml suspension including 1000 M. incognita juvenile pot-1 into 3 cm deep hole made around the base of the plant root. Tomato root and shoot growth and nematode populations have been determined. In general, both GWH and OP extracts resulted in better growth parameters compared to the control plants. However, GWH extract was the most effective in improving growth parameters. Applications of 24 ml kg-1 OP extract enhanced plant growth compared to other OP treatments while 60 ml kg-1 application rate had the lowest nematode number and root galling. In this study, applications of GWH and OP extracts reduced the number of Meloidogyne incognita and root galling compared to control soils. Additionally GWH and OP extracts can be used safely for tomato growth. It could be concluded that OP and GWH extracts used as organic amendments showed promising nematicidal activity in the control of M. incognita. This research was supported by TUBİTAK Grant Number 214O422.

Keywords: olive pomace, green walnut husk, Meloidogyne incognita, tomato, soil, extract

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8049 Pozzolanic Properties of Synthetic Zeolites as Materials Used for the Production of Building Materials

Authors: Joanna Styczen, Wojciech Franus

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Currently, cement production reaches 3-6 Gt per year. The production of one ton of cement is associated with the emission of 0.5 to 1 ton of carbon dioxide into the atmosphere, which means that this process is responsible for 5% of global CO2 emissions. Simply improving the cement manufacturing process is not enough. An effective solution is the use of pozzolanic materials, which can partly replace clinker and thus reduce energy consumption, and emission of pollutants and give mortars the desired characteristics, shaping their microstructure. Pozzolanic additives modify the phase composition of cement, reducing the amount of portlandite and changing the CaO/SiO2 ratio in the C-S-H phase. Zeolites are a pozzolanic additive that is not commonly used. Three types of zeolites were synthesized in work: Na-A, sodalite and ZSM-5 (these zeolites come from three different structural groups). Zeolites were obtained by hydrothermal synthesis of fly ash in an aqueous NaOH solution. Then, the pozzolanicity of the obtained materials was assessed. The pozzolanic activity of the zeolites synthesized for testing was tested by chemical methods in accordance with the ASTM C 379-65 standard. The method consisted in determining the percentage content of active ingredients (soluble silicon oxide and aluminum).in alkaline solutions, i.e. those that are potentially reactive towards calcium hydroxide. The highest amount of active silica was found in zeolite ZSM-5 - 88.15%. The amount of active Al2O3 was small - 1%. The smallest pozzolanic activity was found in the Na-A zeolite (active SiO2 - 4.4%, and active Al2O3 - 2.52). The tests carried out using the XRD, SEM, XRF and textural tests showed that the obtained zeolites are characterized by high porosity, which makes them a valuable addition to mortars.

Keywords: pozzolanic properties, hydration, zeolite, alite

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8048 Formulation and Characterization of Antimicrobial Herbal Mouthwash from Some Herbal Extracts for Treatment of Periodontal Diseases

Authors: Reenu Yadav, Abhay Asthana, S. K. Yadav

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Purpose: The aim of the present work was to develop an oral gel for brushing with an antimicrobial activity which will cure/protect from various periodontal diseases such as periodontitis, gingivitis, and pyorrhea. Methods: Plant materials procured from local suppliers, extracted and standardized. Screening of antimicrobial activity was carried out with the help of disk diffusion method. The gel was formulated by dried extracts of Beautea monosperma and Cordia obliquus. Gels were evaluated on various parameters and standardization of the formulation was performed. The release of drugs was studied in pH 6.8 using a mastication device.Total phenolic and flavonoid contents were estimated by folin-Ciocalteu and aluminium chloride method, and stability studies were performed (40°C and RH 75% ± 5% for 90 days) to assess the effect of temperature and humidity on the concentration of phenolic and flavonoid contents. The results of accelerated stability conditions were compared with that of samples kept at controlled conditions (RT). The control samples were kept at room temperature (25°C, 35% RH for 180 days). Results: Results are encouraging; extracts possess significant antimicrobial activity at very low concentration (15µg/disc, 20µg/disc and 15 µg/ disc) on oral pathogenic bacteria. The formulation has optimal characteristics, as well as has a pleasant appearance, fragrance, texture, and taste, is highly acceptable by the volunteers. The diffusion coefficient values ranged from 0.6655 to 0.9164. Since the R values of korsmayer papas were close to 1, Drug release from formulation follows matrix diffusion kinetics. Hence, diffusion was the mechanism of the drug release. Formulation follows non-Fickian transport mechanism. Most Formulations released 50 % of their contents within 25-30 minutes. Results obtained from the accelerated stability studies are indicative of a slight reduction in flavonoids and phenolic contents with time on long time storage. When measured degradation under ambient conditions, degradation was significantly lower than in accelerated stability study. Conclusion: Plant extracts possess compounds with antimicrobial properties can be used as. Developed formulation will cure/protect from various periodontal diseases. Further development and evaluations oral gel including the isolated compounds on the commercial scale and their clinical and toxicological studies are the future challenges.

Keywords: herbal gel, dental care, ambient conditions, commercial scale

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8047 Application of 3D Apparel CAD for Costume Reproduction

Authors: Zi Y. Kang, Tracy D. Cassidy, Tom Cassidy

Abstract:

3D apparel CAD is one of the remarkable products in advanced technology which enables intuitive design, visualisation and evaluation of garments through stereoscopic drape simulation. The progressive improvements of 3D apparel CAD have led to the creation of more realistic clothing simulation which is used not only in design development but also in presentation, promotion and communication for fashion as well as other industries such as film, game and social network services. As a result, 3D clothing technology is becoming more ubiquitous in human culture and lives today. This study considers that such phenomenon implies that the technology has reached maturity and it is time to inspect the status of current technology and to explore its potential uses in ways to create cultural values to further move forward. For this reason, this study aims to generate virtual costumes as culturally significant objects using 3D apparel CAD and to assess its capability, applicability and attitudes of the audience towards clothing simulation through comparison with physical counterparts. Since the access to costume collection is often limited due to the conservative issues, the technology may make valuable contribution by democratization of culture and knowledge for museums and its audience. This study is expected to provide foundation knowledge for development of clothing technology and for expanding its boundary of practical uses. To prevent any potential damage, two replicas of the costumes in the 1860s and 1920s at the Museum of London were chosen as samples. Their structural, visual and physical characteristics were measured and collected using patterns, scanned images of fabrics and objective fabric measurements with scale, KES-F (Kawabata Evaluation System of Fabrics) and Titan. Commercial software, DC Suite 5.0 was utilised to create virtual costumes applying collected data and the following outcomes were produced for the evaluation: Images of virtual costumes and video clips showing static and dynamic simulation. Focus groups were arranged with fashion design students and the public for evaluation which exposed the outcomes together with physical samples, fabrics swatches and photographs. The similarities, application and acceptance of virtual costumes were estimated through discussion and a questionnaire. The findings show that the technology has the capability to produce realistic or plausible simulation but expression of some factors such as details and capability of light material requires improvements. While the use of virtual costumes was viewed as more interesting and futuristic replacements to physical objects by the public group, the fashion student group noted more differences in detail and preferred physical garments highlighting the absence of tangibility. However, the advantages and potential of virtual costumes as effective and useful visual references for educational and exhibitory purposes were underlined by both groups. Although 3D apparel CAD has sufficient capacity to assist garment design process, it has limits in identical replication and more study on accurate reproduction of details and drape is needed for its technical improvements. Nevertheless, the virtual costumes in this study demonstrated the possibility of the technology to contribute to cultural and knowledgeable value creation through its applicability and as an interesting way to offer 3D visual information.

Keywords: digital clothing technology, garment simulation, 3D Apparel CAD, virtual costume

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8046 Prevalence and Evaluation of Antimicrobial Activity of Dodonaea viscosa Extract and Antibacterial Agents against Salmonella spp. Isolated from Poultry

Authors: Shayma Munqith Al-Baker, Fadhl Ahmed Saeed Al-Gasha’a, Samira Hamid Hanash, Ahmed Ali Al-Hazmi

Abstract:

A total of 200 samples (180 fecal materials and 20 organ samples) were collected from (5 different poultry farms, 10 local poultry shops, 5 houses poultry, 5 Eggs stores shops and 5 hand slaughters centers) in Ibb city, Yemen, 2014. According to morphological, cultural, as well as biochemical characterization and serological tests, 59 29.5% isolates were identified as Salmonella spp. and all Salmonella isolates were categorized by serotype, which comprised of, 37 62.71% Salmonella Typhimurium serovar, 21 35.59%. Salmonella Enteritidis serovar and 11.69% Salmonella Heidelberg serovar. Antibiotic sensitivity test was done for bacterial isolates and the results showed there were clear differences in antibiotic resistant. Antimicrobial susceptibility of the isolates varies as follows: Ofloxacin 79.66%, Ciprofloxacin 67.80%, Colistin 59.32% and Gentamycin 52.54%. All of isolates were resistant to Erythromycin, Penicillin and Lincomycin. Antibacterial activity was done for both aqueous and ethanol extracts of Dodonaea viscosa plant by using well and disc diffusion assay. The results indicated that well diffusion assay had best results than disc diffusion assay, the highest inhibition zone was 22 mm for well diffusion and 15 mm for disc diffusion assay, the results observed that ethanol extract had best antibacterial effect than aqueous extract which the percentage of bacterial isolates affected with ethanol extract was 71.19% comparing with aqueous extract 28.81% by using disc diffusion assay, while the percentage of bacterial isolates affected with ethanol extract was 88.13% comparing with aqueous extract 52.54% by using will diffusion assay.

Keywords: Salmonella spp, Dodonaea viscosa, antimicrobial and salmonellosis

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8045 Synthesis, Crystal Structure Characterization, Hirshfeld Surface Analysis and Biological Activities of Two Schiff Base Polymorphs Derived From 2-Aminobenzonitrile

Authors: Nesrine Benarous, Hassiba Bougueria, Nabila Moussa Slimane, Aouatef Cherouana

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Crystal polymorphism is important for the synthesis of more potent and bioactive pharmaceutical compounds, including their different properties, such as packing arrangement and conformation. In fact, polymorphism plays a vital role in drug development. Different parameters affect the crystallization and give their degree of freedom. Severalproperties affected polymorphism, like kinetics, thermodynamics, spectroscopy, and mechanical property. Various techniques are used for characterizing polymorphs, are crystallography, morphology, phase transitions, molecular motion, and chemical environment. In this work, crystal structures of two polymorphs (I and II) of the Schiff base (SB) title compound were prepared by condensation reaction. The crystal structures of both polymorphs were determined by single X-ray analysis. The two polymorphs crystallize in two different space groups: P21/c for I and Pbca for II. The dihedral angles between the two phenyl rings are 4.81º for I and 82.27º for II. Both crystal structures are built on the basis of moderate and weak hydrogen bonds, 𝜋-stacking, and halogen⋯halogeninteractions. On the other hand, Hirshfeld surface (HS) analysis indicates that the most important contributions to the crystal packing for the two polymorphs are from Cl⋯H/H⋯Cl, H⋯H, and N⋯H/H⋯N contacts. These are followed by C⋯H/H⋯C for compound I and C⋯C and by C⋯H/H⋯C contacts for compound II. Afterwards, the in vitro antibacterial activity revealed that the SB have been found effective against G- bacteria Klebsiella pneumonia andG+ bacteria Staphylococcus aureuswith MIC value of14.37μg/mL. Moreover, the SBexhibited moderate toxicity against Brine Shrimp with LC50 value of 44.19μg/mL.

Keywords: polymorph, crystal structure, hirshfeld surface analysis, in vitro antibacterial activity, toxicity

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8044 Permeable Reactive Pavement for Controlling the Transport of Benzene, Toluene, Ethyl-Benzene, and Xylene (BTEX) Contaminants

Authors: Shengyi Huang, Chenju Liang

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Volatile organic compounds such as benzene, toluene, ethyl-benzene, and xylene (BTEX) are common contaminants in environment, which could come from asphalt concrete or exhaust emissions of vehicles. The BTEX may invade to the subsurface environment via wet and dry atmospheric depositions. If there aren’t available ways for controlling contaminants’ fate and transport, they would extensively harm natural environment. In the 1st phase of this study, various adsorbents were screened for a suitable one to be an additive in the porous asphalt mixture. In the 2nd phase, addition of the selected adsorbent was incorporated with the design of porous asphalt concrete (PAC) to produce the permeable reactive pavement (PRP), which was subsequently tested for the potential of adsorbing aqueous BTEX as compared to the PAC, in the 3rd phase. The PRP was prepared according to the following steps: firstly, the suitable adsorbent was chosen based on the analytical results of specific surface area analysis, thermal-gravimetric analysis, adsorption kinetics and isotherms, and thermal dynamics analysis; secondly, the materials of coarse aggregate, fine aggregate, filler, asphalt, and fiber were tested in order to meet regulated specifications (e.g., water adsorption, soundness, viscosity etc.) for preparing the PRP; thirdly, the amount of adsorbent additive was determined in the PRP; fourthly, the prepared PAC and PRP were examined for their physical properties (e.g., abrasion loss, drain-down loss, Marshall stability, Marshall flow, dynamic stability etc.). As a result of comparison between PRP and PAC, the PRP showed better physical performance than the traditional PAC. At last, the Marshall Specimen column tests were conducted to explore the adsorption capacities of PAC and PRPs. The BTEX adsorption capacities of PRPs are higher than those obtained from traditional PAC. In summary, PRPs showed superior physical performance and adsorption capacities, which exhibit the potential of PRP to be applied as a replacement of PAC for better controlling the transport of non-point source pollutants.

Keywords: porous asphalt concrete, volatile organic compounds, permeable reactive pavement, non-point source pollution

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8043 Domestic Violence against Rural Women in Haryana State of India

Authors: Jatesh Kathpalia, Subhash Chander

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Violence against women has spread into a global epidemic. This has debilitating effect over the performance of women. Due to deep-rooted values, traditional Indian culture women fear the consequences of reporting violence and declare an unwillingness to subject themselves to the shame of being identified as battered women. Main interest was to study types of domestic violence which women face and to encourage them to report the matter. The study involved understanding the nature, extent and types of domestic violence. Two hundred rural women respondents were selected at random, interview schedule was prepared, and victims afflicted with domestic violence were identified. Data were collected and analyzed for different forms of domestic violence faced by women. 60% of the respondents faced domestic violence in different forms. Out of 120 women who were affected, 92.5% faced emotional, 90.8% faced verbal, 49.1% faced economic and 58.3% faced physical violence. 45.0% faced violence within three months of the marriage. Out of these, only 6.6% reported the violence to the police. Frequently faced forms of violence were slapping (27.1%), beating (24.3%) and starvation (25.7%). Number of women who were not allowed to spend money of their own stood at 30.5%. About 50% victims of emotional violence were facing constant criticism by their in-laws. Significant association was found between age, education and socio-economic status of the respondents and domestic violence. Rural women in Haryana face grave problem of domestic violence which need to be curbed for improving condition of women in society.

Keywords: domestic violence against women, economic, emotional, physical and verbal violence, marriage, rural women

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8042 The Effect of Internal Electrical Ion Mobility on Molten Salts through Atomistic Simulations

Authors: Carlos F. Sanz-Navarro, Sonia Fereres

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Binary and ternary mixtures of molten salts are excellent thermal energy storage systems and have been widely used in commercial tanks both in nuclear and solar thermal applications. However, the energy density of the commercially used mixtures is still insufficient, and therefore, new systems based on latent heat storage (or phase change materials, PCM) are currently being investigated. In order to shed some light on the macroscopic physical properties of the molten salt phases, knowledge of the microscopic structure and dynamics is required. Several molecular dynamics (MD) simulations have been performed to model the thermal behavior of (Li,K)2CO3 mixtures. Up to this date, this particular molten salt mixture has not been extensively studied but it is of fundamental interest for understanding the behavior of other commercial salts. Molten salt diffusivities, the internal electrical ion mobility, and the physical properties of the solid-liquid phase transition have been calculated and compared to available data from literature. The effect of anion polarization and the application of a strong external electric field have also been investigated. The influence of electrical ion mobility on local composition is explained through the Chemla effect, well known in electrochemistry. These results open a new way to design optimal high temperature energy storage materials.

Keywords: atomistic simulations, thermal storage, latent heat, molten salt, ion mobility

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8041 Assessment of Water Quality Used for Irrigation: Case Study of Josepdam Irrigation Scheme

Authors: M. A. Adejumobi, J. O. Ojediran

Abstract:

The aim of irrigation is to recharge the available water in the soil. Quality of irrigation water is essential for the yield and quality of crops produced, maintenance of soil productivity and protection of the environment. The analysis of irrigation water arises as a need to know the impact of irrigation water on the yield of crops, the effect, and the necessary control measures to rectify the effect of this for optimum production and yield of crops. This study was conducted to assess the quality of irrigation water with its performance on crop planted, in Josepdam irrigation scheme Bacita, Nigeria. Field visits were undertaken to identify and locate water supply sources and collect water samples from these sources; X1 Drain, Oshin, River Niger loop and Ndafa. Laboratory experiments were then undertaken to determine the quality of raw water from these sources. The analysis was carried for various parameters namely; physical and chemical analyses after water samples have been taken from four sources. The samples were tested in laboratory. Results showed that the raw water sources shows no salinity tendencies with SAR values less than 1me/l and Ecvaules at Zero while the pH were within the recommended range by FAO, there are increase in potassium and sulphate content contamination in three of the location. From this, it is recommended that there should be proper monitoring of the scheme by conducting analysis of water and soil in the environment, preferable test should be carried out at least one year to cover the impact of seasonal variations and to determine the physical and chemical analysis of the water used for irrigation at the scheme.

Keywords: irrigation, salinity, raw water quality, scheme

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8040 Anti-Viral Activity of Ethanolic Extract Derived from Chlorella sp. AARL G049 on Inhibition of Dengue Virus Serotype 2 Infection in vitro

Authors: Suthida Panwong, Jeeraporn Pekkoh, Yingmanee Tragoolpua, Aussara Panya

Abstract:

Dengue virus (DENV) infection is a major public health problem in many countries, especially in tropical and subtropical countries. DENV infection causes dengue fever that can progress to serious conditions of dengue hemorrhagic fever (DHF) or dengue shock syndrome (DSS), relevant to a high risk of mortality. However, there are no effective treatments available against the manifestation and fatalities. Currently, natural extracts have been widely used for the treatment of infectious diseases due to their safety, non-accumulation in the body, or lower side effects. Chlorella spp. is a microalgae with anti-viral activity, but there is not much report to support its ability to inhibit DENV infection. Thus, this study aimed to investigate the inhibitory effect of ethanolic extract from Chlorella sp. AARL G049, which was explored in Thailand on inhibition of DENV-2 infection. The inhibitory effect on viral infection was assessed using a foci-forming assay (FFA), which revealed that a concentration of 125 µg/mL could inhibit viral infection in Vero cells by 75.45±8.06% when treated at the same time as DENV-2 infection. Moreover, the extract at an equal concentration effectively reduced viral protein synthesis by 90.51±5.48% when assessed in human cell lines using enzyme-linked immunosorbent assay (ELISA). Concordantly, the number of infected cells after treatment was reduced as measured by immunofluorescent assay (IFA). Therefore, the finding of this study supports the potential use of Chlorella sp. extract to suppress DENV infection.

Keywords: viral infection, flavivirus, treatment, natural extract

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8039 The Quantitative Analysis of Tourism Carrying Capacity with the Approach of Sustainable Development Case Study: Siahsard Fountain

Authors: Masoumeh Tadayoni, Saeed Kamyabi, Alireza Entezari

Abstract:

Background and goal of the research: In planning and management system, the tourism carrying capacity is used as a holistic approach and supportive instrument. Evaluating the carrying capacity is used in quantitative the resource exploitation in line with sustainable development and as a foundation for identifying the changes in natural ecosystem and for the final evaluation and monitoring the tensions and decays in regressed ecosystem. Therefore, the present research tries to determine the carrying capacity of effective, physical and real range of Siahsard tourism region. Method: In the present research, the quantitative analysis of tourism carrying capacity is studied by used of effective or permissible carrying capacity (EPCC), real carrying capacity (PCC) and physical carrying capacity (RCC) in Siahsard fountain. It is analyzed based on the field survey and various resources were used for collecting information. Findings: The results of the analysis shows that, 3700 people use the Siahsard tourism region every day and 1350500 people use it annually. However, the evaluation of carrying capacity can be annually 1390650 people in this place. It can be an important tourism place along with other places in the region. Results: Siahsard’s tourism region has a little way to reach to its carrying capacity that needs to be analyzed. However, based on the results, some suggestions were offered for sustainable development of this region and as the most logical alternations for tourism management.

Keywords: carrying capacity, evaluation, Siahsard, tourism

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8038 Perfect Prey: Coercive Control and Subjugation, A Foundation for Dismissing the Truth

Authors: Christine Marie Cocchiola

Abstract:

This study assesses the relationship between coercive control and subjugation. Coercive control is the foundation of most domestic violence and a serious public health problem, having significant legal and social justice ramifications. Beyond the physical, it oftentimes is preceded by or motivated by a need for control. Subjugation, as a personality trait and a maladaptive schema, leads individuals to minimize their own needs or wants and, thereby, often to a loss of autonomy, a dismissal of what one might know to be true. This includes a dismissal of the trademarks of an abusive relationship. Subjugation may contribute to a person engaging in or remaining in a coercively controlling relationship. One hundred fifty-four female survivors of domestic violence participated in this study, assessing their own level of subjugation. Participants were limited to individuals who experienced non-physical abuse in their relationships. Subjugation was attributed as a “concern” or greater in 137 of the 154 participants. 11 participants were interviewed to determine their personal experiences in this abusive relationship. Common themes emerged from interviews, including that the participants worked diligently to fix these abusive relationships by regulating their own behaviors and attempting to please the offender. The results indicate a continued need for advocacy and support of this vulnerable population. Further education is indicated for mental health professionals and for individuals in or having left an abusive relationship on how to identify signs of subjugation, thereby empowering individuals to avoid future experiences of abuse.

Keywords: coercive control, intimate partner violence, subjugation, schemas, gender oppression, autonomy, gaslighting

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8037 Reading Informational or Fictional Texts to Students: Choices and Perceptions of Preschool and Primary Grade Teachers

Authors: Anne-Marie Dionne

Abstract:

Teacher reading aloud to students is a practice that is well established in preschool and primary classrooms. Many benefits of this pedagogical activity have been highlighted in multiple studies. However, it has also been shown that teachers are not keen on choosing informational texts for their read aloud, as their selections for this venue are mainly fictional stories, mostly written in a unique narrative story-like structure. Considering that students soon have to read complex informational texts by themselves as they go from one grade to another, there is cause for concern because those who do not benefit from an early exposure to informational texts could be lacking knowledge of informational text structures that they will encounter regularly in their reading. Exposing students to informational texts could be done in different ways in classrooms. However, since read aloud appears to be such a common and efficient practice in preschool and primary grades, it is important to examine more deeply the factors taken into account by teachers when they are selecting their readings for this important teaching activity. Moreover, it seems critical to know why teachers are not inclined to choose more often informational texts when they are reading aloud to their pupils. A group of 22 preschool or primary grade teachers participated in this study. The data collection was done by a survey and an individual semi-structured interview. The survey was conducted in order to get quantitative data on the read-aloud practices of teachers. As for the interviews, they were organized around three categories of questions (exploratory, analytical, opinion) regarding the process of selecting the texts for the read-aloud sessions. A statistical analysis was conducted on the data obtained by the survey. As for the interviews, they were subjected to a content analysis aiming to classify the information collected in predetermined categories such as the reasons given to favor fictional texts over informative texts, the reasons given for avoiding informative texts for reading aloud, the perceptions of the challenges that the informative texts could bring when they are read aloud to students, and the perceived advantages that they would present if they were chosen more often for this activity. Results are showing variable factors that are guiding the teachers when they are making their selection of the texts to be read aloud. As for example, some of them are choosing solely fictional texts because of their convictions that these are more interesting for their students. They also perceive that the informational texts are not good choices because they are not suitable for pleasure reading. In that matter, results are pointing to some interesting elements. Many teachers perceive that read aloud of fictional or informational texts have different goals: fictional texts are read for pleasure and informational texts are read mostly for academic purposes. These results bring out the urgency for teachers to become aware of the numerous benefits that the reading aloud of each type of texts could bring to their students, especially the informational texts. The possible consequences of teachers’ perceptions will be discussed further in our presentation.

Keywords: fictional texts, informational texts, preschool or primary grade teachers, reading aloud

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8036 Design and Realization of Computer Network Security Perception Control System

Authors: El Miloudi Djelloul

Abstract:

Based on analysis on applications by perception control technology in computer network security status and security protection measures, from the angles of network physical environment and network software system environmental security, this paper provides network security system perception control solution using Internet of Things (IOT), telecom and other perception technologies. Security Perception Control System is in the computer network environment, utilizing Radio Frequency Identification (RFID) of IOT and telecom integration technology to carry out integration design for systems. In the network physical security environment, RFID temperature, humidity, gas and perception technologies are used to do surveillance on environmental data, dynamic perception technology is used for network system security environment, user-defined security parameters, security log are used for quick data analysis, extends control on I/O interface, by development of API and AT command, Computer Network Security Perception Control based on Internet and GSM/GPRS is achieved, which enables users to carry out interactive perception and control for network security environment by WEB, E-MAIL as well as PDA, mobile phone short message and Internet. In the system testing, through middle ware server, security information data perception in real time with deviation of 3-5% was achieved; it proves the feasibility of Computer Network Security Perception Control System.

Keywords: computer network, perception control system security strategy, Radio Frequency Identification (RFID)

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8035 A Programming Assessment Software Artefact Enhanced with the Help of Learners

Authors: Romeo A. Botes, Imelda Smit

Abstract:

The demands of an ever changing and complex higher education environment, along with the profile of modern learners challenge current approaches to assessment and feedback. More learners enter the education system every year. The younger generation expects immediate feedback. At the same time, feedback should be meaningful. The assessment of practical activities in programming poses a particular problem, since both lecturers and learners in the information and computer science discipline acknowledge that paper-based assessment for programming subjects lacks meaningful real-life testing. At the same time, feedback lacks promptness, consistency, comprehensiveness and individualisation. Most of these aspects may be addressed by modern, technology-assisted assessment. The focus of this paper is the continuous development of an artefact that is used to assist the lecturer in the assessment and feedback of practical programming activities in a senior database programming class. The artefact was developed using three Design Science Research cycles. The first implementation allowed one programming activity submission per assessment intervention. This pilot provided valuable insight into the obstacles regarding the implementation of this type of assessment tool. A second implementation improved the initial version to allow multiple programming activity submissions per assessment. The focus of this version is on providing scaffold feedback to the learner – allowing improvement with each subsequent submission. It also has a built-in capability to provide the lecturer with information regarding the key problem areas of each assessment intervention.

Keywords: programming, computer-aided assessment, technology-assisted assessment, programming assessment software, design science research, mixed-method

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8034 Evaluation of Polyurethane-Bonded Particleboard Manufactured with Eucalyptus Sp. and Bi-Oriented Polypropylene Wastes

Authors: Laurenn Borges de Macedo, Fabiane Salles Ferro, Tiago Hendrigo de Almeida, Gérson Moreira de Lima, André Luiz Christoforo, Francisco Antonio Rocco Lahr

Abstract:

The growth of the furniture manufacturing industry is one of the fundamental factors contributing to the growth of the particleboard industry. The use of recycled products into particleboards can contribute to the forest conservation, in addition to achieve a high quality sustainable product with low-cost production. This work investigates the effect of bi-oriented polypropylene (BOPP) waste particles and sealing product on the physical and mechanical properties of Eucalyptus sp. particleboards fabricated with a castor oil based polyurethane resin. Among the factors, only the seal coating was statistically significant. The wood panels of Treatment 2 were classified as H1, based on the internal bond strength and elastic modulus results data required by ANSI A208.1:1999. The bending strength data did not reach the minimum values recommended by NBR 14810:2006 and ANSI A208.1:1999. The thickness swelling data for 2h immersed in water achieved the standard requirement levels. High-density panels were achieved revealing their potential use in variety of particleboard applications.

Keywords: BOPP, mechanical properties, particleboards, physical properties

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8033 Effect of Clerodendrum Species on Oxidative Stress with Possible Implication in Alleviating Carcinogenesis

Authors: Somit Dutta, Pallab Kar, Arnab Kumar Chakraborty, Arnab Sen, Tapas Kumar Chaudhuri

Abstract:

In the present study three species of Clerodendrum; Clerodendrum indicum, Volkameria inermis and Clerodendrum colebrookianum were used to investigate the possible activity against oxidative stress. A detailed in-vivo and in-vitro antioxidant profiling, directly associated with inflammation-related carcinogenesis, has been executed with a motive to evaluate the free radical scavenging activity of Clerodendrum extract. Measurement of cell viability and ROS generation in HEK-293 (Human Embryonic Kidney Cell Line) cells was also estimated. The immune cell proliferative properties (MTT) and in-vitro assay for evaluation of their antioxidant activities including hydroxyl radical, nitric oxide, singlet oxygen, peroxinitrate and hydrogen peroxide, etc. were investigated. GC-MS and FTIR analyses have been performed to identify the active biological compounds. These active biological compounds were further studied to assess their potential medicinal properties, aided by molecular docking and interaction analysis between the active compounds and different proteins related to oxidative stress leading to progression of carcinogenesis. The research article clearly demonstrates the role of ROS in various phases of carcinogenesis. Therefore, the antioxidant and free radical scavenging capacity of all the Clerodendrum species might prove beneficial for the immune system. It might be concluded that this plant species offers great promise for cancer prevention and therapy due to the presence of several bioactive compounds and potent antioxidant capacity of C. colebrookianum.

Keywords: antioxidant, cancer, oxidative stress, reactive oxygen species (ROS)

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8032 Building Collapse: Factors and Resisting Mechanisms: A Review of Case Studies

Authors: Genevieve D. Fernandes, Nisha P. Naik

Abstract:

All through the ages in all human civilizations, men have been engaged in construction activity, not only to build their dwellings and house their activities, but also roads, bridges to facilitate means of transport, and communication etc. The main concern in this activity was to ensure safety and reduce the collapse of the buildings and other structures. But even after taking all precautions, it is impossible to guarantee safety and collapse because of several unforeseen reasons like faulty constructions, design errors, overloading, soil liquefaction, gas explosion, material degradation, terrorist attacks and economic factors also contributing to the collapse. It is also uneconomical to design the structure for unforeseen events unless they have a reasonable chance of occurrence. In order to ensure safety and prevent collapse, many guidelines have been framed by local bodies and government authorities in many countries like the United States Department of Defence (DOD), United States General Service Administration (GSA) and Euro-Codes in European Nations. Some other practices are followed to incorporate redundancies in the structure like detailing, ductile designs, tying of elements at particular locations, and provision of hinges and interconnections. It is also to be admitted that a full-proof safe design structure for accidental events cannot be prepared and implemented as it is uneconomical and the chances of such occurrences are less. This paper reviews past case studies of the collapse of structures with the aim of developing an understanding of the collapse mechanism. This study will definitely help to bring about a detailed improvement in the design to maximise the quality of the construction at a minimal cost.

Keywords: unforeseen factors, progressive collapse, collapse resisting mechanisms, column removal scenario

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8031 Influence of Yeast Strains on Microbiological Stability of Wheat Bread

Authors: E. Soboleva, E. Sergachyova, S. G. Davydenko, T. V. Meledina

Abstract:

Problem of food preservation is extremely important for mankind. Viscous damage ("illness") of bread results from development of Bacillus spp. bacteria. High temperature resistant spores of this microorganism are steady against 120°C) and remain in bread during pastries, potentially causing spoilage of the final product. Scientists are interested in further characterization of bread spoiling Bacillus spp. species. Our aim was to find weather yeast Saccharomyces cerevisiae strains that are able to produce natural antimicrobial killer factor can preserve bread illness. By diffusion method, we showed yeast antagonistic activity against spore-forming bacteria. Experimental technological parameters were the same as for bakers' yeasts production on the industrial scale. Risograph test during dough fermentation demonstrated gas production. The major finding of the study was a clear indication of the presence of killer yeast strain antagonistic activity against rope in bread causing bacteria. After demonstrating antagonistic effect of S. cerevisiae on bacteria using solid nutrient medium, we tested baked bread under provocative conditions. We also measured formation of carbon dioxide in the dough, dough-making duration and quality of the final products, when using different strains of S. cerevisiae. It is determined that the use of yeast S. cerevisiae RCAM 01730 killer strain inhibits appearance of rope in bread. Thus, natural yeast antimicrobial killer toxin, produced by some S. cerevisiae strains is an anti-rope in bread protector.

Keywords: bakers' yeasts, killer toxin, rope in bread, Saccharomyces cerevisiæ

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8030 Study of Unsteady Behaviour of Dynamic Shock Systems in Supersonic Engine Intakes

Authors: Siddharth Ahuja, T. M. Muruganandam

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An analytical investigation is performed to study the unsteady response of a one-dimensional, non-linear dynamic shock system to external downstream pressure perturbations in a supersonic flow in a varying area duct. For a given pressure ratio across a wind tunnel, the normal shock's location can be computed as per one-dimensional steady gas dynamics. Similarly, for some other pressure ratio, the location of the normal shock will change accordingly, again computed using one-dimensional gas dynamics. This investigation focuses on the small-time interval between the first steady shock location and the new steady shock location (corresponding to different pressure ratios). In essence, this study aims to shed light on the motion of the shock from one steady location to another steady location. Further, this study aims to create the foundation of the Unsteady Gas Dynamics field enabling further insight in future research work. According to the new pressure ratio, a pressure pulse, generated at the exit of the tunnel which travels and perturbs the shock from its original position, setting it into motion. During such activity, other numerous physical phenomena also happen at the same time. However, three broad phenomena have been focused on, in this study - Traversal of a Wave, Fluid Element Interactions and Wave Interactions. The above mentioned three phenomena create, alter and kill numerous waves for different conditions. The waves which are created by the above-mentioned phenomena eventually interact with the shock and set it into motion. Numerous such interactions with the shock will slowly make it settle into its final position owing to the new pressure ratio across the duct, as estimated by one-dimensional gas dynamics. This analysis will be extremely helpful in the prediction of inlet 'unstart' of the flow in a supersonic engine intake and its prominence with the incoming flow Mach number, incoming flow pressure and the external perturbation pressure is also studied to help design more efficient supersonic intakes for engines like ramjets and scramjets.

Keywords: analytical investigation, compression and expansion waves, fluid element interactions, shock trajectory, supersonic flow, unsteady gas dynamics, varying area duct, wave interactions

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8029 Pharmacophore-Based Modeling of a Series of Human Glutaminyl Cyclase Inhibitors to Identify Lead Molecules by Virtual Screening, Molecular Docking and Molecular Dynamics Simulation Study

Authors: Ankur Chaudhuri, Sibani Sen Chakraborty

Abstract:

In human, glutaminyl cyclase activity is highly abundant in neuronal and secretory tissues and is preferentially restricted to hypothalamus and pituitary. The N-terminal modification of β-amyloids (Aβs) peptides by the generation of a pyro-glutamyl (pGlu) modified Aβs (pE-Aβs) is an important process in the initiation of the formation of neurotoxic plaques in Alzheimer’s disease (AD). This process is catalyzed by glutaminyl cyclase (QC). The expression of QC is characteristically up-regulated in the early stage of AD, and the hallmark of the inhibition of QC is the prevention of the formation of pE-Aβs and plaques. A computer-aided drug design (CADD) process was employed to give an idea for the designing of potentially active compounds to understand the inhibitory potency against human glutaminyl cyclase (QC). This work elaborates the ligand-based and structure-based pharmacophore exploration of glutaminyl cyclase (QC) by using the known inhibitors. Three dimensional (3D) quantitative structure-activity relationship (QSAR) methods were applied to 154 compounds with known IC50 values. All the inhibitors were divided into two sets, training-set, and test-sets. Generally, training-set was used to build the quantitative pharmacophore model based on the principle of structural diversity, whereas the test-set was employed to evaluate the predictive ability of the pharmacophore hypotheses. A chemical feature-based pharmacophore model was generated from the known 92 training-set compounds by HypoGen module implemented in Discovery Studio 2017 R2 software package. The best hypothesis was selected (Hypo1) based upon the highest correlation coefficient (0.8906), lowest total cost (463.72), and the lowest root mean square deviation (2.24Å) values. The highest correlation coefficient value indicates greater predictive activity of the hypothesis, whereas the lower root mean square deviation signifies a small deviation of experimental activity from the predicted one. The best pharmacophore model (Hypo1) of the candidate inhibitors predicted comprised four features: two hydrogen bond acceptor, one hydrogen bond donor, and one hydrophobic feature. The Hypo1 was validated by several parameters such as test set activity prediction, cost analysis, Fischer's randomization test, leave-one-out method, and heat map of ligand profiler. The predicted features were then used for virtual screening of potential compounds from NCI, ASINEX, Maybridge and Chembridge databases. More than seven million compounds were used for this purpose. The hit compounds were filtered by drug-likeness and pharmacokinetics properties. The selective hits were docked to the high-resolution three-dimensional structure of the target protein glutaminyl cyclase (PDB ID: 2AFU/2AFW) to filter these hits further. To validate the molecular docking results, the most active compound from the dataset was selected as a reference molecule. From the density functional theory (DFT) study, ten molecules were selected based on their highest HOMO (highest occupied molecular orbitals) energy and the lowest bandgap values. Molecular dynamics simulations with explicit solvation systems of the final ten hit compounds revealed that a large number of non-covalent interactions were formed with the binding site of the human glutaminyl cyclase. It was suggested that the hit compounds reported in this study could help in future designing of potent inhibitors as leads against human glutaminyl cyclase.

Keywords: glutaminyl cyclase, hit lead, pharmacophore model, simulation

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8028 Nickel-Titanium Endodontic Instruments: The Evolution

Authors: Fadwa Chtioui

Abstract:

The field of endodontics has witnessed constant advancements in treatment methods and instrument design, particularly for nickel-titanium (NiTi) files. Despite these developments, it remains crucial for clinicians to have a thorough understanding of their characteristics and behavior to choose the appropriate instruments for different clinical and anatomical situations. Research Aim: The aim of this work is to study and discuss the impact of heat treatment developments on the properties of endodontic NiTi files, with the ultimate goal of providing ways to adapt these files to the anatomical features of dental roots. Methodology: This study involves both clinical cases and extensive bibliographic research. Findings: The study highlights the importance of heat treatment in the design and manufacture of NiTi files, as it significantly affects their physical and mechanical properties. It also provides insights into the ways in which NiTi files can be adapted to the complex geometries of dental roots for more effective endodontic treatments. Theoretical Importance: Theoretical implications of this study include a better understanding of the relationship between heat treatment and the properties of NiTi files, leading to improvements in both their manufacturing methods and clinical applications. Data Collection and Analysis Procedures: The data for this study was collected through clinical cases and an extensive review of relevant literature. Analysis was performed through qualitative and quantitative methods, examining the impact of heat treatment on the physical and mechanical properties of NiTi files. Questions Addressed: This study aims to answer questions concerning the properties of NiTi files and the impact of heat treatment on their behavior. It also seeks to examine ways in which these files can be adapted to complex dental root geometries for more effective endodontic treatments. Conclusion: In conclusion, this study emphasizes the importance of heat treatment in the design and manufacture of NiTi files, as it significantly impacts their physical and mechanical properties. Further research is necessary to explore additional methods for adapting NiTi files to the unique anatomies of dental roots to improve endodontic treatments further. Ultimately, this study provides valuable insights into the continued evolution of endodontic treatment and instrument design.

Keywords: endodontic files, nickel-titanium, tooth anatomy, heat treatment

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