Search results for: Advanced Sheet Molding Compounds

Authors: J. D. Villanueva, N. Peyraube, I. Allan, G. D. Salvosa, M. Reid, C. Harman, K. D. Salvosa, J. M. V. Castro, M. V. O. Espaldon, J. B. Sevilla-Nastor, P. Le Coustumer

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The main objectives of this research are to (1) assess the occurrence of the pharmaceutical compounds and (2) present the environmental challenges posed by the existence of these pharmaceutical compounds in the surface water. These pharmaceuticals were measured in Napindan Lake, Philippines. This lake is not only a major tributary of the Pasig River (an estuary) and Laguna Lake (freshwater). It also joins these two important surface waters of the National Capital Region. Pharmaceutical compounds such as Atenolol, Carbamazepine, and two other over the counter medicines: Cetirizine, and Ibuprofen were measured in Napindan Lake. Atenolol is a beta blocker that helps in lowering hypertensions. Carbamazepine is an anticonvulsant used as treatment for epilepsy and neuropathic pain. Cetirizine is an antihistamine that can relieve allergies. Ibuprofen is a non-steroidal anti-inflammatory drug normally used to relieve pains. Three different climatological conditions with corresponding hydro physico chemical characteristics were considered. First, was during a dry season with a simultaneous dredging. Second was during a transition period from dry to wet season. Finally, the third was during a continuous wet event. Based from the results of the study, most of these pharmaceuticals can be found in Napindan Lake. This is a proof that these pharmaceutical compounds are being released to a natural surface water. Even though climatological conditions were different, concentrations of these pharmaceuticals can still be detected. This implies that there is an incessant supply of these pharmaceutical compounds in Napindan Lake. Chronic exposure to these compounds even at low concentrations can lead to possible environmental and health risks. Given this information and since consistent occurrence of these compounds can be expected, the main challenge, at present, is on how to control the sources of these pharmaceutical compounds. Primarily, there is a need to manage the disposal of the pharmaceutical compounds. Yet, the main question is how to? This study would like to present the challenges and institutional roles in helping manage the pharmaceutical disposals in a developing country like the Philippines.

Keywords: atenolol, carbamazepine, cetirizine, ibuprofen, institutional roles, Napindan lake, pharmaceutical compound disposal management, surface water, urban lake

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Authors: Haitham Qaralleh, Syed Z. Idid, Shahbudin Saad, Deny Susanti, Osama Althunibat

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This study was carried out to isolate the active antimicrobial compounds from Neopetrosia exigua using bio-guided assay isolation against Staphylococcus aureus. N. exigua was extracted using methanol and subjected to liquid-liquid extraction using solvents with different polarity (n-hexane, carbon tetrachloride, dichloromethane, n-butanol and water). Purification of the active components of n-butanol and dichloromethane fractions was done using Sephadex LH-20 and reverse phase chromatography. Based on the biological guided fractionation results, dichloromethane and n-butanol fractions showed the highest antimicrobial activity. Purification of the active components of n-butanol and dichloromethane fractions yielded three compounds. The structure of the isolated compounds were elucidated and found to be 5-hydroxy-1H-indole-3-carboxylic acid methyl ester, cyclo-1`-demethylcystalgerone and avarol derivative. Avarol was showed potent bactericidal effect against S. aureus. N. exigua appears to be rich source of natural antimicrobial agents. Further studies are needed to investigate the mode of action of these compounds.

Keywords: antimicrobial, avarol, Neopetrosia exigua, Staphylococcus aureus

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Authors: Parthiban Srinivasan

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With recent advances in computational power and access to enough data in biosciences, artificial intelligence methods are increasingly being used in drug discovery research. These methods are essentially a series of advanced statistics based exercises that review the past to indicate the likely future. Our goal is to develop a model that accurately predicts biological activity and toxicity parameters for novel compounds. We have compiled a robust library of over 150,000 chemical compounds with different pharmacological properties from literature and public domain databases. The compounds are stored in simplified molecular-input line-entry system (SMILES), a commonly used text encoding for organic molecules. We utilize an automated process to generate an array of numerical descriptors (features) for each molecule. Redundant and irrelevant descriptors are eliminated iteratively. Our prediction engine is based on a portfolio of machine learning algorithms. We found Random Forest algorithm to be a better choice for this analysis. We captured non-linear relationship in the data and formed a prediction model with reasonable accuracy by averaging across a large number of randomized decision trees. Our next step is to apply deep neural network (DNN) algorithm to predict the biological activity and toxicity properties. We expect the DNN algorithm to give better results and improve the accuracy of the prediction. This presentation will review all these prominent machine learning and deep learning methods, our implementation protocols and discuss these techniques for their usefulness in biomedical and health informatics.

Keywords: deep learning, drug discovery, health informatics, machine learning, toxicity prediction

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Authors: M. Al-Jepoori, D. Bennett

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Teaching Object-Oriented Programming (OOP) as part of a Computing-related university degree is a very difficult task; the road to ensuring that students are actually learning object oriented concepts is unclear, as students often find it difficult to understand the concept of objects and their behavior. This problem is especially obvious in advanced programming modules where Design Pattern and advanced programming features such as Multi-threading and animated GUI are introduced. Looking at the students’ performance at their final year on a university course, it was obvious that the level of students’ understanding of OOP varies to a high degree from one student to another. Students who aim at the production of Games do very well in the advanced programming module. However, the students’ assessment results of the last few years were relatively low; for example, in 2016-2017, the first quartile of marks were as low as 24.5 and the third quartile was 63.5. It is obvious that many students were not confident or competent enough in their programming skills. In this paper, the reasons behind poor performance in Advanced OOP modules are investigated, and a suggested practice for teaching OOP based on a complex case study is described and evaluated.

Keywords: complex programming case study, design pattern, learning advanced programming, object oriented programming

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Authors: Noshaba Dilbar, Maria Jabbar

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Medicinal plants are considered to be the richest source of drug discovery. The main cause of medicinal properties of plants is the presence of bioactive compounds in them. Phytochemical screening is the valuable process that detects bioactive compounds(secondary metabolites) in plants. The present study was carried out to determine phytochemical profile and ethnobotanical importance of Capparidaceae species. ( Capparis spinosa and Dipterygium glaucum). The selection of plants was made on basis of traditional knowledge of their usage in ayurvedic medicines. Different type of solvents(ethanol, methanol, chloroform, benzene and petroleum ether) were used to make extracts of dry and fresh plants. Phytochemical screening was made by using various standard techniques. Results reveal the presence of large range of bioactive compounds i.e alakloids, saponins, flavonoids, terpenoids, glycosides, phenols and steroids. Methanol, petroleum ether and chloroform extracts showed high extractability of bioactive compounds. The results obtained ensure these plants a reliable source of pharmacological industry and can be used in making of various biological friendly drugs.

Keywords: bioactive compounds, Capparidaceae, phytochemical screening, secondary metabolites

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Authors: Khadri Sihem, Abbaci Nafissa, Zerari Labiba

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In the context of the search for new bioactive natural products, we were interested in evaluating some antibacterial properties of two plant extracts: total phenols and flavonoids of Algerian medicinal plant. Our study occurs in two axes: The first concerns the extraction of phenolic compounds and flavonoids with methanol by liquid-liquid extraction, followed by quantification of the levels of these compounds in the end the analysis of the chemical composition of extracts. In the second axis, we studied the antibacterial power of the studied plant extracts.

Keywords: antibacterial activity, flavonoids, medicinal plants, polyphenols

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Authors: Mindaugas Liaudanskas, Monika Tallat-Kelpsaite, Darius Kviklys, Jonas Viskelis, Pranas Viskelis, Norbertas Uselis, Juozas Lanauskas, Valdimaras Janulis

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Apples are an important source of various biologically active compounds used for human health. Phenolic compounds detected in apples are natural antioxidants and have antimicrobial, anti-inflammatory, anticarcinogenic, and cardiovascular protective activity. The quantitative composition of phenolic compounds in apples may be affected by various factors. It is important to investigate it in order to provide the consumer with high-quality well-known composition apples and products made out of it. The objective of this study was to evaluate phenolic compounds quantitative composition in apple fruits grown in a different geographical region. In this study, biological replicates of apple cv. 'Ligol', grown in Lithuania, Latvia, Poland, and Estonia, were investigated. Three biological replicates were analyzed; one of each contained 10 apples. Samples of lyophilized apple fruits were extracted with 70% ethanol (v/v) for 20 min at 40∘C temperature using the ultrasonic bath. The ethanol extracts of apple fruits were analyzed by the high-performance liquid chromatography method. The study found that the geographical location of apple-trees had an impact on the composition of phenolic compounds in apples. The number of quercetin glycosides varied from 314.78±9.47 µg/g (Poland) to 648.17±5.61 µg/g (Estonia). The same trend was also observed with flavan-3-ols (from 829.56±47.17 µg/g to 2300.85±35.49 µg/g), phloridzin (from 55.29±1.7 µg/g to 208.78±0.35 µg/g), and chlorogenic acid (from 501.39±28.84 µg/g to 1704.35±22.65 µg/g). It was observed that the amount of investigated phenolic compounds tended to increase from apples grown in the southern location (Poland) (1701.02±75.38 µg/g) to apples grown northern location (Estonia) (4862.15±56.37 µg/g). Apples (cv. 'Ligol') grown in Estonia accumulated approx. 2.86 times higher amount of phenolic compounds than apples grown in Poland. Acknowledgment: This work was supported by a grant from the Research Council of Lithuania, project No. S-MIP-17-8.

Keywords: apples, cultivar 'Ligol', geographical regions, HPLC, phenolic compounds

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Authors: Hamidreza Sharifan, Audra Morse

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Accurate assessments of contaminant concentrations based on traditional grab sampling methods are not always possible. Passive samplers offer an attractive alternative to traditional sampling methods that overcomes these limitations. The POCIS approach has been used as a screening tool for determining the presence/absence, possible sources and relative amounts of organic compounds at field sites. The objective for the present research is on mass transfer of five water contaminants (atrazine, caffeine, bentazon, ibuprofen, atenolol) through the Water Boundary Layer (WBL) and membrane. More specific objectives followed by establishing a relationship between the sampling rate and water solubility of the compounds, as well as comparing the molecular weight of the compounds and concentration of the compounds at the time of equilibrium. To determine whether water boundary layer effects transport rate through the membrane is another main objective in this paper. After GC mass analysis of compounds, regarding the WBL effect in this experiment, Sherwood number for the experimental tank developed. A close relationship between feed concentration of compound and sampling rate has been observed.

Keywords: passive sampler, water contaminants, PES-transfer rate, contaminant concentrations

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Authors: Amin Noor, Roslinda Nazar, Norihan Md. Arifin

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In this paper, a numerical and theoretical study has been performed for the stagnation-point boundary layer flow and heat transfer towards a shrinking sheet in a nanofluid. The mathematical nanofluid model in which the effect of the nanoparticle volume fraction is taken into account is considered. The governing nonlinear partial differential equations are transformed into a system of nonlinear ordinary differential equations using a similarity transformation which is then solved numerically using the function bvp4c from Matlab. Numerical results are obtained for the skin friction coefficient, the local Nusselt number as well as the velocity and temperature profiles for some values of the governing parameters, namely the nanoparticle volume fraction Φ, the shrinking parameter λ and the Prandtl number Pr. Three different types of nanoparticles are considered, namely Cu, Al2O3 and TiO2. It is found that solutions do not exist for larger shrinking rates and dual (upper and lower branch) solutions exist when λ < -1.0. A stability analysis has been performed to show which branch solutions are stable and physically realizable. It is also found that the upper branch solutions are stable while the lower branch solutions are unstable.

Keywords: heat transfer, nanofluid, shrinking sheet, stability analysis, stagnation-point flow

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Authors: P. Rahnemoon, M. Sarabi Jamab, M. Javanmard Dakheli, A. Bostan

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In recent years, tendency to use of natural antimicrobial agents in food industry has increased. Pomegranate peels containing phenolic compounds and anti-microbial agents, are counted as valuable source for extraction of these compounds. In this study, the extraction of pomegranate peel extract was carried out at different ethanol/water ratios (40:60, 60:40, and 80:20), temperatures (25, 40, and 55 ˚C), and time durations (20, 24, and 28 h). The extraction yield, phenolic compounds, flavonoids, and anthocyanins were measured. ‎Antimicrobial activity of pomegranate peel extracts were determined against some food-borne ‎microorganisms such as Salmonella enteritidis, Escherichia coli, Listeria monocytogenes, ‎‎Staphylococcus aureus, Aspergillus niger, and Saccharomyces cerevisiae by agar diffusion and MIC methods. Results showed that at ethanol/water ratio 60:40, 25 ˚C and 24 h maximum amount of phenolic compounds ‎‏(‎‏‎349.518‎‏ ‏mg gallic acid‏/‏g dried extract), ‎flavonoids (250.124 mg rutin‏/‏g dried extract), anthocyanins (252.047 ‎‏‏mg ‎cyanidin‏‎3‎‏glucoside‏/‏‎100 g dried extract), and the strongest antimicrobial activity were obtained. ‎All extracts’ antimicrobial activities were demonstrated against every tested ‎‎microorganisms‏.‎‏ Staphylococcus aureus showed the highest sensitivity among the tested ‎‎‎microorganisms.

Keywords: antimicrobial agents, phenolic compounds, pomegranate peel, solvent extraction‎

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Authors: Alaa El-Din Rezk

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For organic xenobiotics, sorption to Aldrich humic acid is a key process controlling their mobility, bioavailability, toxicity and fate in the soil. Hydrophobic organic compounds possessing either acid or basic groups can be partially ionized (deprotonated or protonated) within the range of natural soil pH. For neutral and ionogenicxenobiotics including (neutral, acids and bases) sorption coefficients normalized to organic carbon content, Koc, have measured at different pH values. To this end, the batch equilibrium technique has been used, employing SPME combined with GC-MSD as an analytical tool. For most ionogenic compounds, sorption has been affected by both pH and pKa and can be explained through Henderson-Hasselbalch equation. The results demonstrate that when assessing the environmental fate of ionogenic compounds, their pKa and speciation under natural conditions should be taken into account. A new model has developed to predict the relationship between log Koc and pH with full statistical evaluation against other existing predictive models. Neutral solutes have displayed a good fit with the classical model using log Kow as log Koc predictor, whereas acidic and basic compounds have displayed a good fit with the LSER approach and the new proposed model. Measurement limitations of the Batch technique and SPME-GC-MSD have been found with ionic compounds.

Keywords: humic acid, log Koc, pH, pKa, SPME-GCMSD

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Authors: Devarakonda Ramadevi, Dasari Rambabu, K. Suresh Babu, Battu Ganga Rao, Lakshmi Sirisha Kotikalapudi

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The phytochemical and biological evaluation of the whole plant of Derris scandens is belonging to the family fabaceae. The dried plant of D.scandens was procured from the tirumala. The completely dried powder of the whole plant was taken and ground to a coarse powder which was then subjected to Soxhlet extraction with hexane and chloroform successively for 36 hrs. Chloroform extract was filtered and concentrated by using rotary evaporator an about 100g extract was obtained. The chloroform extract was subjected to column chromatographed over silicagel. From the column chromatography seven compounds were isolated named as osajin, scandinone, scandenone, 4,5,7-tri hydroxy biprenyl isoflavone, derris isoflavone-A, scandenin and isoscandinone. D.scandens resulting in the isolation of seven compounds in the plant was confirmed by spectral data (1H NMR, 13C NMR, ESI-MS and FTIR). The isolated compounds were screened for antioxidant activity, antidiabetic activity, α-glucosidase (inhibitory activity) and anti-bacterial activity. The isolated seven compounds were tested for α-glucosidase inhibitory activity and antioxidant activity. All the seven compounds showed good α-glucosidase inhibitory activity and moderate antioxidant activity.

Keywords: Derris scandens, phytochemical, antioxident, antidiabetic, antibacterial activity

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Authors: Paul Holmes, Mike N. G.

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Foundation-year doctors face increased stress, pressure and uncertainty when starting new rotations throughout their first years of work. This research questionnaire resulted in an induction cheat sheet and induction video that enhanced the Junior doctor's understanding of how to work effectively within the plastic surgery department at NHS Tayside. The objectives and goals were to improve the transition between cohorts of junior doctors in ward 26 at Ninewells Hospital. Before this quality improvement project, the induction pack was 74 pages long and over eight years old. With the support of consultant Mike Ng a new up-to-date induction was created. This involved a questionnaire and cheat sheet being developed. The questionnaire covered clerking, venipuncture, ward pharmacy, theatres, admissions, specialties on the ward, the cardiac arrest trolley, clinical emergencies, discharges and escalation. This audit has three completed cycles between August 2022 and August 2023. The cheat sheet developed a concise two-page A4 document designed for doctors to be able to reference easily and understand the essentials. The document format is a table containing ward layout; specialty; location; physician associate, shift patterns; ward rounds; handover location and time; hours coverage; senior escalation; nights; daytime duties, meetings/MDTs/board meetings, important bleeps and codes; department guidelines; boarders; referrals and patient stream; pharmacy; absences; rota coordinator; annual leave; top tips. The induction video is a 10-minute in-depth explanation of all aspects of the ward. The video explores in more depth the contents of the cheat sheet. This alternative visual format familiarizes the junior doctor with all aspects of the ward. These were provided to all foundation year 1 and 2 doctors on ward 26 at Ninewells Hospital at NHS Tayside Scotland. This work has since been adopted by the General Surgery Department, which extends to six further wards and has improved the effective handing over of the junior doctor’s role between cohorts. There is potential to further expand the cheat sheet to other departments as the concise document takes around 30 minutes to complete by a doctor who is currently on that ward. The time spent filling out the form provides vital information to the incoming junior doctors, which has a significant possibility to improve patient care.

Keywords: induction, junior doctor, handover, plastic surgery

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Authors: Alexandre Gonzalez, Zohra Benfodda, David Bénimélis, Jean-Xavier Fontaine, Roland Molinié, Patrick Meffre

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Volatile organic compounds (VOCs) emitted by flowers play an important role in plant ecology. However, the Tillandsia genus has been scarcely studied according to the VOCs emitted by flowers. Tillandsia are epiphytic flowering plants belonging to the Bromeliaceae family. The VOCs composition of twelve unscented and two faint-scented Tillandsia species was studied. The headspace solid phase microextraction coupled with gas chromatography combined with mass spectrometry method was used to explore the chemical diversity of the VOCs. This study allowed the identification of 65 VOCs among the fourteen species, and between six to twenty-five compounds were identified in each of the species.

Keywords: tillandsia, headspace solid phase microextraction (HS-SPME), gas chromatography-mass spectrometry (GC-MS), scentless flowers, volatile organic compounds (VOCs), PCA analysis, heatmap

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Authors: Erez Cohen

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The study examines the socioeconomic impact of development of an advanced industry in Israel. The research method is based on data collected from the Israel Central Bureau of Statistics and from the National Insurance Institute (NII) databases, which provided information that allows to examine the Economic and Social Changes during the 1990s. The study examined the socioeconomic effects of the development of advanced industry in Israel. The research findings indicate that as a result of globalization processes, the weight of traditional industry began to diminish as a result of factory closures and the laying off of workers. These circumstances led to growing unemployment among the weaker groups in Israeli society, detracting from their income and thus increasing inequality among different socioeconomic groups in Israel and enhancement of social disparities.

Keywords: globalization, Israeli advanced industry, public policy, socio-economic indicators

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Authors: Sandip Sharma, Jayesh Ruparelia

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The present work focuses on the comparative study of ozone based advanced oxidation processes (AOPs): O3, O3/UV and O3/UV/Persulfate for mineralization of synthetic wastewater containing Reactive Black5 (RB5) dye. The effect of various parameters: pH, ozone flow rate, initial concentration of dye and intensity of UV light was analyzed to access performance efficiency of AOPs. The performance of all the three AOPs was evaluated on the basis of decolorization, % TOC removal and ozone consumption. The highest mineralization rate of 86.83% was achieved for O3/UV/Persulfate followed by 71.53% and 66.82 % for O3/UV and O3 respectively. This is attributed to the fact that Persulfate ions (S2O82-) upon activation produce sulfate radical (SO4-●) which is very strong oxidant capable of degrading a wide variety of recalcitrant organic compounds, moreover to enhance the performance of Persulfate it is activated using UV irradiation. On increasing the intensity of UV irradiation from 11W to 66W, TOC removal efficiency is increased by 59.04%. Ozone based AOPs gives better mineralization on basic conditions, at pH 12 it gives 68.81%, 60.01% and 40.32% TOC removal for O3/UV/Persulfate, O3/UV and O3 process respectively. The result also reveals that decolorization of 98.95%, 95.17% and 94.71% was achieved by O3/UV/Persulfate, O3/UV and O3 process respectively. In addition to above, ozone consumption was also considerably decreased by 17% in case of O3/UV/Persulfate, as efficiency of process is enhanced by means of activation of persulfate through UV irradiation. Thus study reveals that mineralization follows: O3/UV/Persulfate> O3/UV> O3.

Keywords: AOP, mineralization, TOC, recalcitrant organic compounds

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Authors: Ghazala Yaqub, Zubi Sadiq, Almas Hamid, Saira Iqbal

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This paper is the very first report of three dual action hybrids synthesized by covalent linkage of carbazole based novel antibacterial compounds with efflux pump inhibitors i.e., indole acetic acid/gallic acid. Novel carbazole based antibacterial compounds were prepared first and then these were covalently linked with efflux pump inhibitors which leads to the successful formation of hybrids. All prepared compounds were evaluated for their bacterial cell killing capability against Escherichia coli, Staphylococcus aureus, Pasteurella multocida and Bacillus subtilis. Compound were effective against all tested bacterial strains at different concentrations. But when these compounds were linked with efflux pump inhibitors they showed dramatic enhancement in their bacterial cell killing potential and minimum inhibitory concentration of all hybrids ranges from 7.250 µg/mL to 0.0283 µg/mL.

Keywords: antimicrobial assay, carbazole, dual action hybrids, efflux pump inhibitors

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Authors: Koosha Rezaei, Mehdi Moghri bidgoli, Mazyar Khakpour

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Wood-plastic composites foam is one of the most used products were the industry today. In this study, composite foam polypropylene in the presence of different biofilers such as Spruce wood, wheat and rice husk as well as 3 different types toughening agents such as polyolefin elastomer, styrene butadiene styrene and styrene-ethylene butadiene styrene, and two types of cause blowing agents azodicarbonamide and sodium bicarbonate was prepared. For improving dispersion of biofilers, in the mixing process we used polypropylene coupling agent grafted with maleic anhydride. Due to the large number of variables, the statistical analysis of response surface to analyze the results of the impact test, tensile modulus and tensile strength and modeling were used. Co-rotating twine extruder was made composite melt mixing method and then to perform mechanical tests using injection molding, respectively.Images from electron microscopy showed cell sandwich structure in composite amply demonstrates.

Keywords: polypropylene, wood plastic composite foam, response surface analysis, morphology, mechanical properties

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Authors: Ma Lanting, S. Eguilior, A. Hurtado, Juan F. Llamas Borrajo

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Horizontal hydraulic fracturing is a technology to increase natural gas flow and improve productivity in the low permeability formation. During this drilling operation tons of flowback and produced water which contains many organic compounds return to the surface with a potential risk of influencing the surrounding environment and human health. A mathematical model is urgently needed to represent organic compounds in water transportation process behavior and the concentration change with time throughout the hydraulic fracturing operation life cycle. A comprehensive model combined Organic Matter Transport Dynamic Model with Two-Compartment First-order Model Constant (TFRC) Model has been established to quantify the organic compounds concentration. This algorithm model is composed of two transportation parts based on time factor. For the fast part, the curve fitting technique is applied using flowback water data from the Marcellus shale gas site fracturing and the coefficients of determination (R2) from all analyzed compounds demonstrate a high experimental feasibility of this numerical model. Furthermore, along a decade of drilling the concentration ratio curves have been estimated by the slow part of this model. The result shows that the larger value of Koc in chemicals, the later maximum concentration in water will reach, as well as all the maximum concentrations percentage would reach up to 90% of initial concentration from shale formation within a long sufficient period.

Keywords: model, shale gas, concentration, organic compounds

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Authors: Danish Idrees, Vijay Kumar, Samudrala Gourinath

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Amyotrophic lateral sclerosis (ALS) is a neurodegenerative disease caused by misfolding and aggregation of Cu, Zn superoxide dismutase (SOD1). The use of small molecules has been shown to stabilize the SOD1 dimer and preventing its dissociation and aggregation. In this study, we employed molecular docking, molecular dynamics simulation and surface plasmon resonance (SPR) to study the interactions between SOD1 and natural polyphenolic compounds. In order to explore the noncovalent interaction between SOD1 and natural polyphenolic compounds, molecular docking and molecular dynamic (MD) simulations were employed to gain insights into the binding modes and free energies of SOD1-polyphenolic compounds. MM/PBSA methods were used to calculate free energies from obtained MD trajectories. The compounds, Hesperidin, Ergosterol, and Rutin showed the excellent binding affinity in micromolar range with SOD1. Ergosterol and Hesperidin have the strongest binding affinity to SOD1 and was subjected to further characterization. Biophysical experiments using Circular Dichroism and Thioflavin T fluorescence spectroscopy results show that the binding of these two compounds can stabilize SOD1 dimer and inhibit the aggregation of SOD1. Molecular simulation results also suggest that these compounds reduce the dissociation of SOD1 dimers through direct interaction with the dimer interface. This study will be helpful to develop other drug-like molecules which may have the effect to reduce the aggregation of SOD1.

Keywords: amyotrophic lateral sclerosis, molecular dynamics simulation, surface plasmon resonance, superoxide dismutase

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Authors: Bekim Berisha, Sebastian Hirsiger, Pavel Hora

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Advanced material models involving several sets of model parameters require a big experimental effort. As models are getting more and more complex like e.g. the so called “Homogeneous Anisotropic Hardening - HAH” model for description of the yielding behavior in the 2D/3D stress space, the number and complexity of the required experiments are also increasing continuously. In the context of sheet metal forming, these requirements are even more pronounced, because of the anisotropic behavior or sheet materials. In addition, some of the experiments are very difficult to perform e.g. the plane stress biaxial compression test. Accordingly, tensile tests in at least three directions, biaxial tests and tension-compression or shear-reverse shear experiments are performed to determine the parameters of the macroscopic models. Therefore, determination of the macroscopic model parameters based on virtual experiments is a very promising strategy to overcome these difficulties. For this purpose, in the framework of multiscale material modeling, a dislocation density based crystal plasticity model in combination with a FFT-based spectral solver is applied to perform virtual experiments. Modeling of the plastic behavior of metals based on crystal plasticity theory is a well-established methodology. However, in general, the computation time is very high and therefore, the computations are restricted to simplified microstructures as well as simple polycrystal models. In this study, a dislocation density based crystal plasticity model – including an implementation of the backstress – is used in a spectral solver framework to generate virtual experiments for three deep drawing materials, DC05-steel, AA6111-T4 and AA4045 aluminum alloys. For this purpose, uniaxial as well as multiaxial loading cases, including various pre-strain histories, has been computed and validated with real experiments. These investigations showed that crystal plasticity modeling in the framework of Representative Volume Elements (RVEs) can be used to replace most of the expensive real experiments. Further, model parameters of advanced macroscopic models like the HAH model can be determined from virtual experiments, even for multiaxial deformation histories. It was also found that crystal plasticity modeling can be used to model anisotropic hardening more accurately by considering the backstress, similar to well-established macroscopic kinematic hardening models. It can be concluded that an efficient coupling of crystal plasticity models and the spectral solver leads to a significant reduction of the amount of real experiments needed to calibrate macroscopic models. This advantage leads also to a significant reduction of computational effort needed for the optimization of metal forming process. Further, due to the time efficient spectral solver used in the computation of the RVE models, detailed modeling of the microstructure are possible.

Keywords: anisotropic hardening, crystal plasticity, micro structure, spectral solver

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Authors: Shota Nagata, Kazuya Okubo, Toru Fujii

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The purpose of this study is to investigate the proper condition in extracting carbon fibers as the reinforcement of composite molded by injection method. Recycled carbon fibers were extracted from wasted CFRP by pyrolyzing epoxy matrix of CFRP under air atmosphere at different temperature conditions 400, 600 and 800°C in this study. Recycled carbon fiber reinforced polypropylene (RCF/PP) pellets were prepared using twin screw extruder. The RCF/PP specimens were molded into dumbbell shaped specimens using injection molding machine. The tensile strength of recycled carbon fiber was decreased with rising pyrolysis temperature from 400 to 800°C. However, superior mechanical properties of tensile strength, tensile modulus and fracture strain of RCF/PP specimen were obtained when the extracting temperature was 600°C. Almost fibers in RCF/PP specimens were aligned in the mold filling direction in this study when the extracting temperature was 600°C. To discuss the results, the failure mechanisms of RCF/PP specimens was shown schematically. Finally, it was concluded that the temperature condition at 600°C should be selected in extracting carbon fibers as the reinforcement of RCF/PP composite molded by injection method.

Keywords: CFRP, recycled carbon fiber, injection molding, mechanical properties, fiber orientation, failure mechanism

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Authors: Tomasz Frączek, Agata Paneth, Rafał Kamiński, Agnieszka Krakowiak, Piotr Paneth

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Azoles are a promising class of the new generation of HIV-1 nonnucleoside reverse transcriptase inhibitors (NNRTIs). From thousands of reported compounds, many possess the same basic structure of an aryl substituted azole ring linked by a thioglycolamide chain with another aromatic ring. To find novel extensions for this primary scaffold, we explored the 5-position substitution of triazole NNRTIs using molecular docking followed by synthesis of selected compounds. We discovered that heterocyclic substituents in 5-position of the triazole ring are detrimental to the inhibitory activity of compounds with 4-membered thioglycolamide linker. This substitution seems to be viable only for compounds with a shorter 2-membered linker such as in derivatives of 4‐benzyl‐3‐(benzyl-sulfanyl)‐5‐(thiophen‐2‐yl)‐4H‐1,2,4‐triazole reported earlier. A new scaffold of 2‐[(4‐benzyl‐5‐methyl‐4H‐1,2,4‐triazol‐3‐yl)sulfanyl]‐N‐phenylacetamide has been identified in this study.

Keywords: docking, molecular modeling, drug design, novel scaffolds

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Authors: Hamza Assiry, Gamal A. Mohamed, Sabrin R. M. Ibrahim, Hossam M. Abdallah

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Chemical investigation of the aerial parts of Barleria trispinosa(Forssk.) Vahl. resulted in isolation of four major iridoids that were identified as 6,8-O,O-diacetylshanhiside methyl ester (acetyl barlerin) (1), 8-O-acetylshanzhiside methyl ester (barlerin) (2), shanzhiside methyl ester (3), and 6- ⍺ -L-rhamnopyranosyl-8-O-acetylshanzihiside methyl ester (4). The isolated compounds were confirmed by detailed one and two-dimensional NMR. Isolated compounds were tested for their cytotoxic activity on breast cancer (MCF-7, MDA-MB-231) and colon cancer (LS174T) cell linesusing sulphorhodamine B (SRB) assay. It is noteworthy that compound 1 demonstrated a significant cytotoxic potential towards MDA-MB-231 cell line with IC5016.7 ± 2.7µg / mL compared to doxorubicin whereas compounds 2, showed moderate cytotoxic potential with IC5021.2 ± 1.9µg / mL on MCF-7. The other compounds showed moderate activity on the tested cell lines.

Keywords: acanthaceae, cytotoxicity, metabolites, barleria trispinosa

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Authors: Mariame Taibi, Marouane Aouiji, Rachid Bengueddour

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The Moroccan coastline is particularly rich in algae and constitutes a reserve of species with considerable economic, social and ecological potential. This work focuses on the research and characterization of algae bioactive compounds that can be used in pharmacology or phytopathology. The biochemical composition of the green alga Ulva lactuca (Ulvophyceae) was studied by determining the content of moisture, ash, phenols, flavonoids, total tannins, and chlorophyll. Seven solvents: distilled water, methanol, ethyl acetate, chloroform, benzene, petroleum ether, and hexane, were tested for their effectiveness in recovering chemical compounds. The identification of functional groupings, as well as the bioactive chemical compounds, was determined by FT-IR and GC-MS. The moisture content of the alga was 77%, while the ash content was 15%. Phenol content differed from one solvent studied to another, while chlorophyll a, b, and total chlorophyll were determined at 14%, 9.52%, and 25%, respectively. Carotenoid was present in a considerable amount (8.17%). The experimental results show that methanol is the most effective solvent for recovering bioactive compounds, followed by water. Moreover, the green alga Ulva lactuca is characterized by a high level of total polyphenols (45±3.24 mg GAE/gDM), average levels of total tannins and flavonoids (22.52±8.23 mg CE/gDM, 15.49±0.064 mg QE/gDM) respectively. The results of Fourier transform infrared spectroscopy (FT-IR) confirmed the presence of alcohol/phenol and amide functions in Ulva lactuca. The GC-MS analysis gave precisely the compounds contained in the various extracts, such as phenolic compounds, fatty acids, terpenoids, alcohols, alkanes, hydrocarbons, and steroids. All these results represent only a first step in the search for biologically active natural substances from seaweed. Additional tests are envisaged to confirm the bioactivity of seaweed.

Keywords: algae, Ulva lactuca, phenolic compounds, FTIR, GC-MS

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Authors: Marinos Xagoraris, Elisavet Lazarou, Eleftherios Alissandrakis, Christos S. Pappas, Petros A. Tarantilis

Abstract:

Strawberry tree (Arbutus unedo L.) and autumn heather (Erica manipuliflora Salisb.) are important beekeeping plants of Greece. Six monofloral honeys (four strawberry tree, two autumn heather) were analyzed by means of Solid Phase Micro-Extraction (SPME, 60 min, 60 oC) followed by Gas Chromatography coupled to Mass Spectrometry (GC-MS) for the purpose of assessing the botanical origin. A Divinylbenzene/Carboxen/Polydimethylsiloxane (DVB/CAR/PDMS) fiber was employed, and benzophenone was used as internal standard. The volatile compounds with higher concentration (μg/ g of honey expressed as benzophenone) from strawberry tree honey samples, were α-isophorone (2.50-8.12); 3,4,5-trimethyl-phenol (0.20-4.62); 2-hydroxy-isophorone (0.06-0.53); 4-oxoisophorone (0.38-0.46); and β-isophorone (0.02-0.43). Regarding heather honey samples, the most abundant compounds were 1-methoxy-4-propyl-benzene (1.22-1.40); p-anisaldehyde (0.97-1.28); p-anisic acid (0.35-0.58); 2-furaldehyde (0.52-0.57); and benzaldehyde (0.41-0.56). Norisoprenoids are potent floral markers for strawberry-tree honey. β-isophorone is found exclusively in the volatile fraction of this type of honey, while also α-isophorone, 4-oxoisophorone and 2-hydroxy-isophorone could be considered as additional marker compounds. The analysis of autumn heather honey revealed that phenolic compounds are the most abundant and p-anisaldehyde; 1-methoxy-4-propyl-benzene; and p-anisic acid could serve as potent marker compounds. In conclusion, marker compounds for the determination of the botanical origin for these honeys could be identified as several norisoprenoids and phenolic components were found exclusively or in higher concentrations compared to common Greek honey varieties.

Keywords: SPME/GC-MS, volatile compounds, heather honey, strawberry tree honey

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Authors: Tariku Nefo Duke

Abstract:

Embelia is a genus of climbing shrubs in the family Myrsinaceae. Embelia schimperi is as important in traditional medicine as the other species in the genus. The plant has been much known as a local medicine for the treatment of tapeworms. In this project, extraction, phytochemical screening tests, isolation, and characterization of berries of the Embelia schimperi plant have been conducted. The chemical investigations of methanol and ethyl acetate (1:1) ratio extracts of the berries lead to the isolation of three new compounds. The compounds were identified to be alkaloids coded as AD, AN, and AG. Structural elucidations of the isolated compounds were accomplished using spectroscopic methods (IR, UV, ¹H NMR, ¹³C NMR, DEPT and 2D NMR, HPLC, and LC-MS). The alkaloid coded as (AN) has a wide MIC range of 6.31-25.46 mg/mL against all tested bacteria strains.

Keywords: Embelia schimper, HPLC, alkaloids, 2D NMR, MIC

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Authors: Arthur Thirion

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Auxetic geometries allow the generation of a negative Poisson ratio (NPR) in conventional materials. This behaviour allows materials to have certain improved mechanical properties, including impact resistance and altered synclastic behaviour. This means these structures have significant potential when it comes to applications as chronic wound dressings. To this end, 6 different "perforated sheet" structure types were 3D printed. These structures all had variations of key geometrical features included cell length and angle. These were tested in compression and tension to assess their Poisson ratio. Both a positive and negative Poisson ratio was generated by the structures depending on the loading. The a/b ratio followed by θ has been shown to impact the Poisson ratio significantly. There is still a significant discrepancy between modelled and observed behaviour.

Keywords: auxetic materials, 3D printing, negative Poisson's ratio, tunable Poisson's ratio

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Authors: Franziska Mais, Till Gramberg

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The paper presents the development of a sustainable business model for a platform-based application tailored for sawing companies in small and medium-sized enterprises (SMEs). The focus is on the integration of sustainability principles into the design of the business model to ensure a technologically advanced, legally sound, and economically efficient solution. Easy2IoT is a research project that aims to enable companies in the prefabrication sheet metal and sheet metal processing industry to enter the Industrial Internet of Things (IIoT) with a low-threshold and cost-effective approach. The methodological approach of Easy2IoT includes an in-depth requirements analysis and customer interviews with stakeholders along the value chain. Based on these insights, actions, requirements, and potential solutions for smart services are derived. The structuring of the business ecosystem within the application plays a central role, whereby the roles of the partners, the management of the IT infrastructure and services, as well as the design of a sustainable operator model are considered. The business model is developed using the value proposition canvas, whereby a detailed analysis of the requirements for the business model is carried out, taking sustainability into account. This includes coordination with the business model patterns, according to Gassmann, and integration into a business model canvas for the Easy2IoT product. Potential obstacles and problems are identified and evaluated in order to formulate a comprehensive and sustainable business model. In addition, sustainable payment models and distribution channels are developed. In summary, the article offers a well-founded insight into the systematic development of a sustainable business model for platform-based applications in SME sawmills, with a particular focus on the synergy of ecological responsibility and economic efficiency.

Keywords: business model, sustainable business model, IIoT, IIoT-platform, industrie 4.0, big data

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Authors: Valerii Levshakov, Olga Fedorova

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Specific features of ship structures, made from composites, i.e. simultaneous shaping of material and structure, large sizes, complicated outlines and tapered thickness have defined leading role of technology, integrating test results from material science, designing and structural analysis. Main procedures of composite shipbuilding are contact molding, vacuum molding and winding. Now, the most demanded composite shipbuilding technology is the manufacture of structures from fiberglass and multilayer hybrid composites by means of vacuum molding. This technology enables the manufacture of products with improved strength properties (in comparison with contact molding), reduction of production duration, weight and secures better environmental conditions in production area. Mechanized winding is applied for the manufacture of parts, shaped as rotary bodies – i.e. parts of ship, oil and other pipelines, deep-submergence vehicles hulls, bottles, reservoirs and other structures. This procedure involves processing of reinforcing fiberglass, carbon and polyaramide fibers. Polyaramide fibers have tensile strength of 5000 MPa, elastic modulus value of 130 MPa and rigidity of the same can be compared with rigidity of fiberglass, however, the weight of polyaramide fiber is 30% less than weight of fiberglass. The same enables to the manufacture different structures, including that, using both – fiberglass and organic composites. Organic composites are widely used for the manufacture of parts with size and weight limitations. High price of polyaramide fiber restricts the use of organic composites. Perspective area of winding technology development is the manufacture of carbon fiber shafts and couplings for ships. JSC ‘Shipbuilding & Shiprepair Technology Center’ (JSC SSTC) developed technology of dielectric uncouplers for cryogenic lines, cooled by gaseous or liquid cryogenic agents (helium, nitrogen, etc.) for temperature range 4.2-300 K and pressure up to 30 MPa – the same is used for separating components of electro physical equipment with different electrical potentials. Dielectric uncouplers were developed, the manufactured and tested in accordance with International Thermonuclear Experimental Reactor (ITER) Technical specification. Spiral uncouplers withstand operating voltage of 30 kV, direct-flow uncoupler – 4 kV. Application of spiral channel instead of rectilinear enables increasing of breakdown potential and reduction of uncouplers sizes. 95 uncouplers were successfully the manufactured and tested. At the present time, Russian the manufacturers of ship composite structures have started absorption of technology of manufacturing the same using automated prepreg laminating; this technology enables the manufacture of structures with improved operational specifications.

Keywords: fiberglass, infusion, polymeric composites, winding

Procedia PDF Downloads 222