Search results for: bioactive compounds interaction

Authors: Lokesh Soni, Sushanta Kumar Sethi, Gaurav Manik

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This work attempts to use molecular simulations to create equilibrated structures of a range of commercially used polymers. Generated equilibrated structures for polyvinyl acetate (isotactic), polyvinyl alcohol (atactic), polystyrene, polyethylene, polyamide 66, poly dimethyl siloxane, poly carbonate, poly ethylene oxide, poly amide 12, natural rubber, poly urethane, and polycarbonate (bisphenol-A) and poly ethylene terephthalate are employed to estimate the correct chain length that will correctly predict the chain parameters and properties. Further, the equilibrated structures are used to predict some properties like density, solubility parameter, cohesive energy density, surface energy, and Flory-Huggins interaction parameter. The simulated densities for polyvinyl acetate, polyvinyl alcohol, polystyrene, polypropylene, and polycarbonate are 1.15 g/cm3, 1.125 g/cm3, 1.02 g/cm3, 0.84 g/cm3 and 1.223 g/cm3 respectively are found to be in good agreement with the available literature estimates. However, the critical repeating units or the degree of polymerization after which the solubility parameter showed saturation were 15, 20, 25, 10 and 20 respectively. This also indicates that such properties that dictate the miscibility of two or more polymers in their blends are strongly dependent on the chosen polymer or its characteristic properties. An attempt has been made to correlate such properties with polymer properties like Kuhn length, free volume and the energy term which plays a vital role in predicting the mentioned properties. These results help us to screen and propose a useful library which may be used by the research groups in estimating the polymer properties using the molecular simulations of chains with the predicted critical lengths. The library shall help to obviate the need for researchers to spend efforts in finding the critical chain length needed for simulating the mentioned polymer properties.

Keywords: Kuhn length, Flory Huggins interaction parameter, cohesive energy density, free volume

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Authors: Cristina Nieves Perdomo Delgado

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The study consists of the design and use of an application for cell phones called “Me Cuido” that consists of remote control of elderly people who live alone with their families. The objective of the study is to analyze the usability of the application by 40-year-olds using the Questionnaire for User Interaction Satisfaction (QUIS) method. The results highlight that the application has a design adapted to the elderly and that it is easy to use and understand.

Keywords: design, assistive technology, elderly people, independence

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Authors: Muhammad Asghar, Muhammad Ali, Farwah Batool

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Despite the general belief in Islam that figural representations should be avoided, particularly propagated by the Deobandis, a religious group influenced by Salafi and Wahhabi ideas, nevertheless the public interaction spaces such as Shops and offices are decorated with popular, mass-produced, modern devotional prints. This study seeks to focus on popular visual culture, its display in public interaction places such as shops and discusses how people establish relationships with images. The method adopted was basically ethnographic: to describe as precisely and completely as possible the phenomena to be studied, using the language and conceptual categories of the interlocutors themselves. This study has been enriched by ethnographic field research conducted during the months from October to December 2015 in the major cities of Punjab and their brief forays and surroundings where we explored how seeing upon images performs religious identity within the public space. The study examines the pattern of aesthetics and taste in the shops of especially common people whose sensibilities have not been refined or influenced by being exposed to any narrative or fine arts. Furthermore, it is our intention to question the general beliefs and opinions in the context of popular practices, the way in which people relate to these prints. The interpretations and analyses presented in this study illuminate how people create meaning through the display of such items of material culture in the immediate settings of their spaces. This study also seeks to demonstrate how popular Islam is practiced, transformed and understood through the display of popular representations of popular figures of piety like Sufi saints or their shrines are important to many believers and thus occupy important places in their shops. The findings are supported with empirical evidence and based on interviews with the shopkeepers, owners and office employees. Looking upon those popular modern devotional prints keeps people’s reverence of the personages alive. Because of their sacred themes they affect a relationship between the saint and the beholders as well as serve to symbolize and reinforce their belief since they become powerful loci of emotional attachment. Collectively such devotional prints satisfy a local taste to help people establish contact with God through the saints’ intercession in order to receive protection and benediction, and help in spiritual, mental and material problems. By putting all these facets of belief together we gain an insight into both the subjective and cognizant role that icons’ of saints play in the lives of believers. Their veneration through ingeniously contrived modern means of production makes a significant contribution to an understanding of how such imagery promotes a powerful belief in Sufi saints, which ultimately gives indications of how popular Islam is practiced and understood at its gross roots level.

Keywords: ethnographic field research, popular visual culture, protected space, religious identity

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Authors: Marcin Debowski, Marcin Zielinski, Magdalena Zielinska, Paulina Rusanowska

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The problem with digestate management is one of the most important factors influencing on the development and operation of biogas plant. Turbidity and bacterial contamination negatively affect the growth of algae, which can limit the use of the effluent in the production of algae biomass on a large scale. These problems can be overcome by cultivating of algae species resistant to environmental factors, such as Chlorella sp., Scenedesmus sp., or reducing load of organic compounds to prevent bacterial contamination. The effluent requires dilution and/or purification. One of the methods of effluent treatment is the use of a membrane technology such as microfiltration (MF), ultrafiltration (UF), nanofiltration (NF) and reverse osmosis (RO), depending on the membrane pore size and the cut off point. Membranes are a physical barrier to solids and particles larger than the size of the pores. MF membranes have the largest pores and are used to remove turbidity, suspensions, bacteria and some viruses. UF membranes remove also color, odor and organic compounds with high molecular weight. In treatment of wastewater or other waste streams, MF and UF can provide a sufficient degree of purification. NF membranes are used to remove natural organic matter from waters, water disinfection products and sulfates. RO membranes are applied to remove monovalent ions such as Na⁺ or K⁺. The effluent was used in UF for medium to cultivation of two microalgae: Chlorella sp. and Phaeodactylum tricornutum. Growth rates of Chlorella sp. and P. tricornutum were similar: 0.216 d⁻¹ and 0.200 d⁻¹ (Chlorella sp.); 0.128 d⁻¹ and 0.126 d⁻¹ (P. tricornutum), on synthetic medium and permeate from UF, respectively. The final biomass composition was also similar, regardless of the medium. Removal of nitrogen was 92% and 71% by Chlorella sp. and P. tricornutum, respectively. The fermentation effluents after UF and dilution were also used for cultivation of algae Scenedesmus sp. that is resistant to environmental conditions. The authors recommended the development of biorafinery based on the production of algae for the biogas production. There are examples of using a multi-stage membrane system to purify the liquid fraction from digestate. After the initial UF, RO is used to remove ammonium nitrogen and COD. To obtain a permeate with a concentration of ammonium nitrogen allowing to discharge it into the environment, it was necessary to apply three-stage RO. The composition of the permeate after two-stage RO was: COD 50–60 mg/dm³, dry solids 0 mg/dm³, ammonium nitrogen 300–320 mg/dm³, total nitrogen 320–340 mg/dm³, total phosphorus 53 mg/dm³. However compostion of permeate after three-stage RO was: COD < 5 mg/dm³, dry solids 0 mg/dm³, ammonium nitrogen 0 mg/dm³, total nitrogen 3.5 mg/dm³, total phosphorus < 0,05 mg/dm³. Last stage of RO might be replaced by ion exchange process. The negative aspect of membrane filtration systems is the fact that the permeate is about 50% of the introduced volume, the remainder is the retentate. The management of a retentate might involve recirculation to a biogas plant.

Keywords: digestate, membrane filtration, microalgae cultivation, Chlorella sp.

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Authors: Mehran Fadaeinasab, Alireza Basiri, Yalda Kia, Hamed Karimian, Hapipah Mohd Ali, Vikneswaran Murugaiyah

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Two new, rauvolfine C and 3- methyl-10,11-dimethoxyl-6- methoxycarbonyl- β- carboline, along with five known indole alkaloids, macusine B, vinorine, undulifoline, isoresrpiline and rescinnamine were isolated from the bark of Rauvolfia reflexa. All the compounds showed good to moderate cholinesterase inhibitory activity with IC50 values in the range of 8.06 to 73.23 πM, except rauvolfine C that was inactive against acetylcholinesterase (AChE). Rescinnamine, a dual inhibitor was found to be the most potent inhibitor among the isolated alkaloids against both AChE and butyrylcholinesterase (BChE). Molecular docking revealed that rescinnamine interacted differently on AChE and BChE, by means of hydrophobic interactions and hydrogen bonding.

Keywords: Rauvolfia reflexa, indole alkaloids, acetylcholinesterase, butyrylcholinesterase, molecular docking

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Authors: Saravanan Govindaraju, Kyusik Yun

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The purpose of this study is to develop the chitosan doped curcumin gold cluster nanofiber for wound healing and skin cancer drug delivery applications. Chitosan is a typical marine polysaccharide composed of glucosamine and n-acetyl glucosamine biodegradable and biocompatible polymer. Curcumin is a natural bioactive molecule obtained from Curcuma longo, it mostly occurs in some Asian countries like India and China. It has naturally antioxidant, antimicrobial, wound healing and anticancer property. Due to this advantage, we prepared a combination of natural polymer chitosan with Curcumin and gold nanocluster nanofiber (CH-CUR-AuNCs nanofibers). The prepared nanofiber was characterized by using Fourier transform infrared spectroscopy (FT-IR), and scanning electron microscopy (SEM). Antibacterial studies were performed with E.coli and S.aureus. Antioxidant assay, drug release test, and cytotoxicity will be evaluated. Prepared nanofiber emits low intensity of red fluorescent. The FTIR confirm the presence of chitosan and Curcumin in the nanofiber. In vitro study clearly shows the antibacterial activity against the gram negative and gram positive bacteria. Particularly, synthesised nanofibers provide better antibacterial activity against gram negative than gram positive. Cytotoxicity study also provides better killing rate in cancer cell, biocompatible with normal cell. Prepared CH-CUR-AuNCs nanofibers provide the better killing rate to bacterial strains and cancer cells. Finally, prepared nanofiber can be possible to use for wound healing dressing, patch for skin cancer and other biomedical applications.

Keywords: curcumin, chitosan, gold clusters, nanofibers

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Authors: O. Babalola Oladapo, A. Igbatayo Samuel

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Climate change and poverty are global issues which cannot be waved aside in welfare of the ever increasing population. The causes / consequences are far more elaborate in developing countries, including Nigeria, which poses threats to the existence of man and his environment. The dominant role of agriculture makes it obvious that even minor climate deteriorations can cause devastating socio-economic consequences. Policies to curb the climate change by reducing the consumption of fossil fuels like oil, gas or carbon compounds have significant economical impacts on the producers/suppliers of these fuels. Thus a unified political narrative that advances both agendas is needed, because their components of an environmental coin that needs to be addressed. The developed world should maintain a low-carbon growth & real commitment of 0.7% of gross national income, as aid to developing countries & renewable energy approach should be emphasized, hence global poverty combated.

Keywords: climate change, greenhouse gases, Nigeria, poverty

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Authors: Young-Tae Lee, Hee-Chang Lim

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This paper presents the performance characteristics of Darrieus-type vertical axis wind turbine (VAWT) with NACA airfoil blades. The performance of Darrieus-type VAWT can be characterized by torque and power. There are various parameters affecting the performance such as chord length, helical angle, pitch angle and rotor diameter. To estimate the optimum shape of Darrieustype wind turbine in accordance with various design parameters, we examined aerodynamic characteristics and separated flow occurring in the vicinity of blade, interaction between flow and blade, and torque and power characteristics derived from it. For flow analysis, flow variations were investigated based on the unsteady RANS (Reynolds-averaged Navier-Stokes) equation. Sliding mesh algorithm was employed in order to consider rotational effect of blade. To obtain more realistic results we conducted experiment and numerical analysis at the same time for three-dimensional shape. In addition, several parameters (chord length, rotor diameter, pitch angle, and helical angle) were considered to find out optimum shape design and characteristics of interaction with ambient flow. Since the NACA airfoil used in this study showed significant changes in magnitude of lift and drag depending on an angle of attack, the rotor with low drag, long cord length and short diameter shows high power coefficient in low tip speed ratio (TSR) range. On the contrary, in high TSR range, drag becomes high. Hence, the short-chord and long-diameter rotor produces high power coefficient. When a pitch angle at which airfoil directs toward inside equals to -2° and helical angle equals to 0°, Darrieus-type VAWT generates maximum power.

Keywords: darrieus wind turbine, VAWT, NACA airfoil, performance

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Authors: S. V. Kuznetsov, M. N. Mayakova, V. Yu. Proydakova, V. V. Pavlov, A. S. Nizamutdinov, O. A. Morozov, V. V. Voronov, P. P. Fedorov

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Increase in the share of electricity received by conversion of solar energy results in the reduction of the industrial impact on the environment from the use of the hydrocarbon energy sources. One way to increase said share is to improve the efficiency of solar energy conversion in silicon-based solar panels. Such efficiency increase can be achieved by transferring energy from sunlight-insensitive areas of work of silicon solar panels to the area of their photoresistivity. To achieve this goal, a transition to new luminescent materials with the high quantum yield of luminescence is necessary. Improvement in the quantum yield can be achieved by quantum cutting, which allows obtaining a quantum yield of down conversion of more than 150% due to the splitting of high-energy photons of the UV spectral range into lower-energy photons of the visible and near infrared spectral ranges. The goal of present work is to test approach of excitation through sensibilization of 4f-4f fluorescence of Yb3+ by various RE ions absorbing in UV and Vis spectral ranges. One of promising materials for quantum cutting luminophores are fluorides. In our investigation we have developed synthesis of nano- and submicron powders of calcium fluoride and strontium doped with rare-earth elements (Yb: Ce, Yb: Pr, Yb: Eu) of controlled dimensions and shape by co-precipitation from water solution technique. We have used Ca(NO3)2*4H2O, Sr(NO3)2, HF, NH4F as precursors. After initial solutions of nitrates were prepared they have been mixed with fluorine containing solution by dropwise manner. According to XRD data, the synthesis resulted in single phase samples with fluorite structure. By means of SEM measurements, we have confirmed spherical morphology and have determined sizes of particles (50-100 nm after synthesis and 150-300 nm after calcination). Temperature of calcination appeared to be 600°C. We have investigated the spectral-kinetic characteristics of above mentioned compounds. Here the diffuse reflection and laser induced fluorescence spectra of Yb3+ ions excited at around 4f-4f and 4f-5d transitions of Pr3+, Eu3+ and Ce3+ ions in the synthesized powders are reported. The investigation of down conversion luminescence capability of synthesized compounds included measurements of fluorescence decays and quantum yield of 2F5/2-2F7/2 fluorescence of Yb3+ ions as function of Yb3+ and sensitizer contents. An optimal chemical composition of CaF2-YbF3- LnF3 (Ln=Ce, Eu, Pr), SrF2-YbF3-LnF3 (Ln=Ce, Eu, Pr) micro- and nano- powders according to criteria of maximal IR fluorescence yield is proposed. We suppose that investigated materials are prospective in solar panels improvement applications. Work was supported by Russian Science Foundation grant #17-73- 20352.

Keywords: solar cell, fluorides, down-conversion luminescence, maximum quantum yield

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Authors: Moreblessings Shoko

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Polymersomes are materials which are considered as artificial counterparts of natural vesicles. The nanotechnology of such smart nanovesicles is very useful to enhance the efficiency of many therapeutic and diagnostic drugs. Those compounds show a higher stability, flexibility, and mechanical strength to the membrane compared to natural liposomes. Also, they can be designed in detail, the permeability of the membrane can be controlled by different stimuli, and the surface can be functionalized with different biological molecules to facilitate monitoring and target. For this purpose, this study demonstrates the formation of multifunctional and pH sensitive polymersomes and their functionalization with different reactive groups or biomolecules inside and outside of polymersomes´ membrane providing by crossing the membrane and docking/undocking processes for biomedical applications. Overall, they are highly versatile and thus present new opportunities for the design of targeted and selective recognition systems, for example, in mimicking cell functions and in synthetic biology.

Keywords: women, geomatics, challenges, capacity building

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Authors: A. A Warra, S. Fatima

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The experimental investigation revealed that the hexane extract of onion seed oil has acid value, iodine value, peroxide value, saponification value, relative density and refractive index of 0.03±0.01 mgKOH/g, 129.80±0.21 gI2/100g, 3.00± 0.00 meq H2O2 203.00±0.71 mgKOH/g, 0.82±0.01and 1.44±0.00 respectively. The percentage yield was 50.28±0.01%. The colour of the oil was light green. We restricted our GC-MS spectra interpretation to compounds identification, particularly fatty acids and they are identified as palmitic acid, linolelaidic acid, oleic acid, stearic acid, behenic acid, linolenic acid and eicosatetraenoic acid. The pH , foam ability (cm³), total fatty matter, total alkali and percentage chloride of the onion oil soap were 11.03± 0.02, 75.13±0.15 (cm³), 36.66 ± 0.02 %, 0.92 ± 0.02% and 0.53 ± 0.15 % respectively. The texture was soft and the colour was lighter green. The results indicated that the hexane extract of the onion seed oil has potential for cosmetic industries.

Keywords: onion seeds, soxhlet extraction, physicochemical, GC-MS, cold saponification

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Authors: Muhammad Shoaib Iqbal, Shih Ping Ho

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Megaprojects are large-scale, complex ventures with significant financial investments, numerous stakeholders, and extended timelines, requiring meticulous management for successful completion. This study explores the interplay between project governance, project complexity, and servant leadership and their combined effects on project success, specifically within the context of Pakistani megaprojects. The primary objectives are to examine the direct impact of project governance on project success, understand the negative influence of project complexity, assess the positive role of servant leadership, explore the moderating effect of servant leadership on the relationship between governance and success, and investigate how servant leadership mitigates the adverse effects of complexity. Using a quantitative approach, survey data were collected from project managers and team members involved in Pakistani megaprojects. Using a Comprehensive empirical model, 257 Valid responses were analyzed. Multiple regression analysis tested the hypothesized relationships and interaction effects using PLS-SEM. Findings reveal that project governance significantly enhances project success, emphasizing the need for robust governance structures. Conversely, project complexity negatively impacts success, highlighting the challenges of managing complex projects. Servant leadership significantly boosts project success by prioritizing team support and empowerment. Although the interaction between governance and servant leadership is not significant, suggesting no significant change in project success, servant leadership significantly mitigates the negative effects of project complexity, enhancing team resilience and adaptability. These results underscore the necessity for a balanced approach integrating strong governance with flexible, supportive leadership. The study offers valuable insights for practitioners, recommending adaptive governance frameworks and promoting servant leadership to improve the management and success rates of megaprojects. This research contributes to the broader understanding of effective project management practices in complex environments.

Keywords: project governance, project complexity, servant leadership, project success, megaprojects, Pakistan

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Authors: W. El-Alami, J. Araña, O. González Díaz, J. M. Doña Rodríguez

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The efficiency of the semiconductor TiO₂ needs to be improved to be an effective tool for pollutant removal. To improve the efficiency of this semiconductor, it is necessary to deepen the knowledge of the processes that take place on its surface. In this sense, the deactivation of the catalyst is one of the aspects considered relevant. In order to study this point, the processes of deactivation of TiO₂ during the gas phase degradation of ethanol have been studied. For this, catalysts with only the anatase phase (SA and PC100) and catalysts with anatase and rutile phases (P25 and P90) have been selected. In order to force the deactivation processes, different cycles have been performed, adding ethanol gas but avoiding the degradation of acetates to determine their effect on the process. The surface concentration of fluorine on the catalysts was semi-quantitatively determined by EDAX analysis. The photocatalytic experiments were done with four commercial catalysts (P25, SA, P90, and PC100) and the two fluoride catalysts indicated above. The interaction and photocatalytic degradation of ethanol were followed by Fourier transform infrared spectroscopy (FTIR). EDAX analysis has revealed the presence of sodium on the surface of fluorinated catalysts. In FTIR studies, it has been observed that the acetates adsorbed on the anatase phase in P25 and P90 give rise to electron transfer to surface traps that modify the electronic states of the semiconductor. These deactivation studies have also been carried out with fluorinated P25 and SA catalysts (F-P25 and F-SA) which have observed similar electron transfers but in the opposite direction during illumination. In these materials, it has been observed that the electrons present in the surface traps, as a consequence of the interaction Ti-F, react with the holes, causing a change in the electronic states of the semiconductor. In this way, deactivated states of these materials have been detected by different electron transfer routes. It has been identified that acetates produced from the degradation of ethanol in P25 and P90 are probably hydrated on the surface of the rutile phase. In the catalysts with only the anatase phase (SA and PC100), the deactivation is immediate if the acetates are not removed before adsorbing ethanol again. In F-P25 and F-SA has been observed that the acetates formed react with the sodium ions present on the surface and not with the Ti atoms because they are interacting with the fluorine.

Keywords: photocatalytic degradation, ethanol, TiO₂, deactivation process, F-P25

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Authors: G. M. Vlasceanu, H. Iovu, E. Vasile, M. Ionita

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Herein, the synthesis and characterization of chitosan-gelatin highly porous scaffold reinforced with graphene oxide, and hydroxyapatite (HAp), crosslinked with genipin was targeted. In tissue engineering, chitosan and gelatin are two of the most robust biopolymers with wide applicability due to intrinsic biocompatibility, biodegradability, low antigenicity properties, affordability, and ease of processing. HAp, per its exceptional activity in tuning cell-matrix interactions, is acknowledged for its capability of sustaining cellular proliferation by promoting bone-like native micro-media for cell adjustment. Genipin is regarded as a top class cross-linker, while graphene oxide (GO) is viewed as one of the most performant and versatile fillers. The composites with natural bone HAp/biopolymer ratio were obtained by cascading sonochemical treatments, followed by uncomplicated casting methods and by freeze-drying. Their structure was characterized by Fourier Transform Infrared Spectroscopy and X-ray Diffraction, while overall morphology was investigated by Scanning Electron Microscopy (SEM) and micro-Computer Tomography (µ-CT). Ensuing that, in vitro enzyme degradation was performed to detect the most promising compositions for the development of in vivo assays. Suitable GO dispersion was ascertained within the biopolymer mix as nanolayers specific signals lack in both FTIR and XRD spectra, and the specific spectral features of the polymers persisted with GO load enhancement. Overall, correlations between the GO induced material structuration, crystallinity variations, and chemical interaction of the compounds can be correlated with the physical features and bioactivity of each composite formulation. Moreover, the HAp distribution within follows an auspicious density gradient tuned for hybrid osseous/cartilage matter architectures, which were mirrored in the mice model tests. Hence, the synthesis route of a natural polymer blend/hydroxyapatite-graphene oxide composite material is anticipated to emerge as influential formulation in bone tissue engineering. Acknowledgement: This work was supported by the project 'Work-based learning systems using entrepreneurship grants for doctoral and post-doctoral students' (Sisteme de invatare bazate pe munca prin burse antreprenor pentru doctoranzi si postdoctoranzi) - SIMBA, SMIS code 124705 and by a grant of the National Authority for Scientific Research and Innovation, Operational Program Competitiveness Axis 1 - Section E, Program co-financed from European Regional Development Fund 'Investments for your future' under the project number 154/25.11.2016, P_37_221/2015. The nano-CT experiments were possible due to European Regional Development Fund through Competitiveness Operational Program 2014-2020, Priority axis 1, ID P_36_611, MySMIS code 107066, INOVABIOMED.

Keywords: biopolymer blend, ectopic osteoinduction, graphene oxide composite, hydroxyapatite

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Authors: Kevin A. Droguett, Edwin G. Pérez, Denis Fuentealba, Margarita E. Aliaga, Angélica M. Fierro

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Supramolecular chemistry is a field of growing interest. Moreover, studying the formation of host-guest complexes between macrocycles and dyes is highly attractive due to their potential applications. Examples of the above are drug delivery, catalytic process, and sensing, among others. There are different dyes of interest in the literature; one example is the quinolinone derivatives. Those molecules have good optical properties and chemical and thermal stability, making them suitable for developing fluorescent probes. Secondly, several macrocycles can be seen in the literature. One example is the cucurbiturils. This water-soluble macromolecule family has a hydrophobic cavity and two identical carbonyl portals. Additionally, the thermodynamic analysis of those supramolecular systems could help understand the affinity between the host and guest, their interaction, and the main stabilization energy of the complex. In this work, two 7-(diethylamino) quinoline-2 (1H)-one derivative (QD1-2) and their interaction with cucurbit[7]uril (CB[7]) were studied from an experimental and in-silico point of view. For the experimental section, the complexes showed a 1:1 stoichiometry by HRMS-ESI and isothermal titration calorimetry (ITC). The inclusion of the derivatives on the macrocycle lends to an upward shift in the fluorescence intensity, and the pKa value of QD1-2 exhibits almost no variation after the formation of the complex. The thermodynamics of the inclusion complexes was investigated using ITC; the results demonstrate a non-classical hydrophobic effect with a minimum contribution from the entropy term and a constant binding on the order of 106 for both ligands. Additionally, dynamic molecular studies were carried out during 300 ns in an explicit solvent at NTP conditions. Our finding shows that the complex remains stable during the simulation (RMSD ~1 Å), and hydrogen bonds contribute to the stabilization of the systems. Finally, thermodynamic parameters from MMPBSA calculations were obtained to generate new computational insights to compare with experimental results.

Keywords: host-guest complexes, molecular dynamics, quinolin-2(1H)-one derivatives dyes, thermodynamics

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Authors: B. Bahloul

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This study investigates the structural, electronic, and optical properties of LiH and NaH compounds, as well as their ternary mixed crystals LiₓNa1-ₓH, adopting a face-centered cubic structure with space group Fm-3m (number 225). The structural and electronic characteristics are examined using density functional theory (DFT), while empirical methods, specifically the modified Moss relation, are employed for analyzing optical properties. The exchange-correlation potential is determined through the generalized gradient approximation (PBEsol-GGA) within the density functional theory (DFT) framework, utilizing the projected augmented wave pseudopotentials (PAW) approach. The Quantum Espresso code is employed for conducting these calculations. The calculated lattice parameters at equilibrium volume and the bulk modulus for x=0 and x=1 exhibit good agreement with existing literature data. Additionally, the LiₓNa1-ₓH alloys are identified as having a direct band gap.

Keywords: DFT, structural, electronic, optical properties

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Authors: Ala Abobakr Abdulhafidh Al-Dubai

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Bone loss has risen due to fractures, surgeries, and traumatic injuries. Scientists and engineers have worked over the years to find solutions to heal and accelerate bone regeneration. The bone grafting technique has been utilized, which projects significant improvement in the bone regeneration area. An extensive study is essential on the relation between the mechanical properties of bone scaffolds and the pore size of the scaffolds, as well as the relation between the mechanical properties of bone scaffolds with the development of bioactive coating on the scaffolds. In reducing the cost and time, a mechanical simulation analysis is beneficial to simulate both relations. Therefore, this study highlights the simulated mechanical analyses on three-dimensional (3D) polylactic acid (PLA) scaffolds at two different pore sizes (P: 400 and 600 μm) and two different internals distances of (D: 600 and 900 μm), with and without the presence of hydroxyapatite (HA) coating. The 3D scaffold models were designed using SOLIDWORKS software. The respective material properties were assigned with the fixation of boundary conditions on the meshed 3D models. Two different loads were applied on the PLA scaffolds, including side loads of 200 N and vertical loads of 2 kN. While only vertical loads of 2 kN were applied on the HA coated PLA scaffolds. The PLA scaffold P600D900, which has the largest pore size and maximum internal distance, generated the minimum stress under the applied vertical load. However, that same scaffold became weaker under the applied side load due to the high construction gap between the pores. The development of HA coating on top of the PLA scaffolds induced greater stress generation compared to the non-coated scaffolds which is tailorable for bone implantation. This study concludes that the pore size and the construction of HA coating on bone scaffolds affect the mechanical strength of the bone scaffolds.

Keywords: hydroxyapatite coating, bone scaffold, mechanical simulation, three-dimensional (3D), polylactic acid (PLA).

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Authors: B. Bouadjemi, S. Bentata, W. Benstaali, A. Abbad

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The electronic and magnetic properties of the cubic praseodymium oxides perovskites PrMnO3 were calculated using the density functional theory (DFT) with both generalized gradient approximation (GGA) and GGA+U approaches, where U is on-site Coulomb interaction correction. The results show a half-metallic ferromagnetic ground state for PrMnO3 in GGA+U approached, while semi-metallic ferromagnetic character is observed in GGA. The results obtained, make the cubic PrMnO3 a promising candidate for application in spintronics.

Keywords: first-principles, electronic properties, transition metal, materials science

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Authors: M. R. Vijayakumar, Sanjay Kumar Singh, Lakshmi, Hithesh Dewangan, Sanjay Singh

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Trans resveratrol (RES) is a natural molecule proved for cancer preventive and therapeutic activities devoid of any potential side effects. However, the therapeutic application of RES in disease management is limited because of its rapid elimination from blood circulation thereby low biological half life in mammals. Therefore, the main objective of this study is to enhance the circulation as well as therapeutic efficacy using PEGylated liposomes. D-α-tocopheryl polyethylene glycol 1000 succinate (vitamin E TPGS) is applied as steric surface decorating agent to prepare RES liposomes by thin film hydration method. The prepared nanoparticles were evaluated by various state of the art techniques such as dynamic light scattering (DLS) technique for particle size and zeta potential, TEM for shape, differential scanning calorimetry (DSC) for interaction analysis and XRD for crystalline changes of drug. Encapsulation efficiency and invitro drug release were determined by dialysis bag method. Cancer cell viability studies were performed by MTT assay, respectively. Pharmacokinetic studies were performed in sprague dawley rats. The prepared liposomes were found to be spherical in shape. Particle size and zeta potential of prepared formulations varied from 64.5±3.16 to 262.3±7.45 nm and -2.1 to 1.76 mV, respectively. DSC study revealed absence of potential interaction. XRD study revealed presence of amorphous form in liposomes. Entrapment efficiency was found to be 87.45±2.14 % and the drug release was found to be controlled up to 24 hours. Minimized MEC in MTT assay and tremendous enhancement in circulation time of RES PEGylated liposomes than its pristine form revealed that the stearic stabilized PEGylated liposomes can be an alternative tool to commercialize this molecule for chemopreventive and therapeutic applications in cancer.

Keywords: trans resveratrol, cancer nanotechnology, long circulating liposomes, bioavailability enhancement, liposomes for cancer therapy, PEGylated liposomes

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Authors: Tomas Makaras, Gintaras Svecevičius

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Landfill waste is a common problem as it has an economic and environmental impact even if it is closed. Landfill waste contains a high density of various persistent compounds such as heavy metals, organic and inorganic materials. As persistent compounds are slowly-degradable or even non-degradable in the environment, they often produce sublethal or even lethal effects on aquatic organisms. The aims of the present study were to estimate sublethal effects of the Kairiai landfill (WGS: 55°55‘46.74“, 23°23‘28.4“) leachate on the locomotor activity of rainbow trout Oncorhynchus mykiss juveniles using the original system package developed in our laboratory for automated monitoring, recording and analysis of aquatic organisms’ activity, and to determine patterns of fish behavioral response to sublethal effects of leachate. Four different concentrations of leachate were chosen: 0.125; 0.25; 0.5 and 1.0 mL/L (0.0025; 0.005; 0.01 and 0.002 as part of 96-hour LC50, respectively). Locomotor activity was measured after 5, 10 and 30 minutes of exposure during 1-minute test-periods of each fish (7 fish per treatment). The threshold-effect-concentration amounted to 0.18 mL/L (0.0036 parts of 96-hour LC50). This concentration was found to be even 2.8-fold lower than the concentration generally assumed to be “safe” for fish. At higher concentrations, the landfill leachate solution elicited behavioral response of test fish to sublethal levels of pollutants. The ability of the rainbow trout to detect and avoid contaminants occurred after 5 minutes of exposure. The intensity of locomotor activity reached a peak within 10 minutes, evidently decreasing after 30 minutes. This could be explained by the physiological and biochemical adaptation of fish to altered environmental conditions. It has been established that the locomotor activity of juvenile trout depends on leachate concentration and exposure duration. Modeling of these parameters showed that the activity of juveniles increased at higher leachate concentrations, but slightly decreased with the increasing exposure duration. Experiment results confirm that the behavior of rainbow trout juveniles is a sensitive and rapid biomarker that can be used in combination with the system for fish behavior monitoring, registration and analysis to determine sublethal concentrations of pollutants in ambient water. Further research should be focused on software improvement aimed to include more parameters of aquatic organisms’ behavior and to investigate the most rapid and appropriate behavioral responses in different species. In practice, this study could be the basis for the development and creation of biological early-warning systems (BEWS).

Keywords: fish behavior biomarker, landfill leachate, locomotor activity, rainbow trout juveniles, sublethal effects

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Authors: Lucia Pappalardo, Sara Abdul Majid Azzam

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Camel milk is widely consumed by people living in arid areas of the world, where it is also known for its potential therapeutic and medical properties. Indeed it has been used as a treatment for several diseases such as tuberculosis, dropsy, asthma, jaundice and leishmaniasis in India, Sudan and some parts of Russia. A wealth of references is available in literature for the composition of milk from different diary animals such as cows, goats and sheep. Camel milk instead has not been extensively studied, despite its nutritional value. In this study commercial cow and camel milk samples, bought from the local market, were analyzed by 1D 1H-NMR and multivariate statistics in order to identify the different composition of the low-molecular-weight compounds in the milk mixtures. The samples were analyzed in their native conditions without any pre-treatment. Our preliminary study shows that the two different types of milk samples differ in the content of metabolites such as orotate, fats and more.

Keywords: camel, cow, milk, Nuclear Magnetic Resonance (NMR)

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Authors: Havva Nur Tarakci, Bahar Urhan Torun

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The transformation that is seen in every area of life by technology, especially internet technology changes the structure of political communications too. Internet, which is at the top of new communication technologies, affects political communications with its structure in a way that no traditional communication tools ever have and enables interaction and the channel between receiver and sender, and it becomes one of the most effective tools preferred among the political communication applications. This state as a result of technological convergence makes Internet an unobtainable place for political communication campaigns. Political communications, which means every kind of communication strategies that political parties called 'actors of political communications' use with the aim of messaging their opinions and party programmes to their present and potential voters who are a target group for them, is a type of communication that is frequently used also among social media tools at the present day. The electorate consisting of different structures is informed, directed, and managed by social media tools. Political parties easily reach their electorate by these tools without any limitations of both time and place and also are able to take the opinions and reactions of their electorate by the element of interaction that is a feature of social media. In this context, Facebook, which is a place that political parties use in social media at most, is a communication network including in our daily life since 2004. As it is one of the most popular social networks today, it is among the most-visited websites in the global scale. In this way, the research is based on the question, “How do the political parties use Facebook at the campaigns, which they conduct during the election periods, for informing their voters?” and it aims at clarifying the Facebook using practices of the political parties. In direction of this objective the official Facebook accounts of the four political parties (JDP–AKParti, PDP–BDP, RPP-CHP, NMP-MHP), which reach their voters by social media besides other communication tools, are treated, and a frame for the politics of Turkey is formed. The time of examination is constricted with totally two weeks, one week before the mayoral elections and one week after the mayoral elections, when it is supposed that the political parties use their Facebook accounts in full swing. As a research method, the method of content analysis is preferred, and the texts and the visual elements that are gotten are interpreted based on this analysis.

Keywords: Facebook, political communications, social media, electrorate

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Authors: Oqba Basal, Andras Szabo

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Using mineral fertilization is increasing worldwide, as it is claimed to be majorly responsible for achieving high yields; however, the negative impacts of mineral fertilization on soil and environment are becoming more obvious, with alternative methods being more necessary and applicable, especially with the current climatic changes which have imposed serious abiotic stresses, such as drought. An experiment was made during 2017 growing season in Debrecen, Hungary to investigate the effects of inoculation and N fertilization on the seed yield and protein concentration of the soybean (Glycine max (L.) Merr.) cultivar (Panonia Kincse) under three different irrigation regimes: severe drought stress (SD), moderate drought stress (MD) and control with no drought stress (ND). Three N fertilizer rates were applied: no N fertilizer (0 N), 35 kg ha⁻¹ of N fertilizer (35 N) and 105 kg ha⁻¹ of N fertilizer (105 N). Half of the seeds in each treatment was inoculated with Bradyrhizobium japonicum inoculant, and the other half was not inoculated. The results showed significant differences in the seed yield associated with inoculation, irrigation and the interaction between them, whereas there were no significant differences in the seed yield associated with fertilization alone or in interaction with inoculation or irrigation or both. When seeds were inoculated, yield was increased when (35 N) was applied compared to (0 N) but not significantly; however, the high rate of N fertilizer (105 N) reduced the yield to a level even less than (0 N). When seeds were not inoculated, the highest rate of N increased the yield the most compared to the other two N fertilizer rates whenever the drought was present (moderate or severe). Under severe drought stress, inoculation was positively and significantly correlated with yield; however, adding N fertilizer increased the yield of uninoculated plants compared to the inoculated ones, regardless of the rate of N fertilizer. Protein concentration in the seeds was significantly affected by irrigation and by fertilization, but not by inoculation. Protein concentration increased as the N fertilization rate increased, regardless of the inoculation or irrigation treatments; moreover, increasing the N rate reduced the correlation coefficient of protein concentration with the irrigation. It was concluded that adding N fertilizer is not always recommended, especially when seeds are inoculated before being sown; however, it is very important under severe drought stress to sustain yield. Enhanced protein concentrations could be achieved by applying N fertilization, whether the seeds were pre-inoculated or not.

Keywords: drought stress, N fertilization, protein concentration, soybean

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Authors: Zs. Csanádi, A. Szabó Nagy, J. Szabó, J. Erdős

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Atmospheric concentrations of some heavy metal compounds (Pb, Cd, Ni) and the metalloid As were identified and determined in airborne PM2.5 particles in urban sites of Győr, northwest area of Hungary. PM2.5 aerosol samples were collected in two different sampling sites and the trace metal(loid) (Pb, Ni, Cd and As) content were analyzed by atomic absorption spectroscopy. The concentration of PM2.5 fraction was varied between 12.22 and 36.92 μg/m³ at the two sampling sites. The trend of heavy metal mean concentrations regarding the mean value of the two urban sites of Győr was found in decreasing order of Pb > Ni > Cd. The mean values were 7.59 ng/m³ for Pb, 0.34 ng/m³ for Ni and 0.11 ng/m³ for Cd, respectively. The metalloid As could be detected only in 3.57% of the total collected samples. The levels of PM2.5 bounded heavy metals were determined and compared with other cities located in Hungary.

Keywords: aerosol, air quality, heavy metals, PM2.5

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Authors: Azad Jarrahian, Ehsan Heidaryan

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Matrix acidizing treatments can yield impressive production increase if properly applied. In this study, carbonate samples taken from Ahwaz Oilfield have undergone static solubility, sludge, emulsion, and core flooding tests. In each test interaction of acid and rock is reported and at the end it has been shown that how initial permeability and type of acid affects the overall treatment efficiency.

Keywords: carbonate acidizing, organic acids, spending rate, acid penetration, incomplete spending.

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Authors: Marjeta Misigoj Durakovic, Maroje Soric, Lovro Stefan

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Background and aim: Physical inactivity has been linked with increased morbidity and premature mortality and adolescence has been recognised as the critical period for a decline in physical activity (PA) level. In order to properly direct interventions aimed at increasing PA, high-risk groups of individuals should be identified. Therefore, the aim of this study is to describe gender differences in: a) PA level; b) weekly PA patterns. Methods: This investigation is a part of the CRO-PALS study which is an on-going longitudinal study conducted in a representative sample of urban youth in Zagreb (Croatia). CRO-PALS involves 903 adolescents and for the purpose of this study data from a subgroup of 190 participants with information on objective PA level were analysed (116 girls; mean age [SD]=15.6[0.3] years). Duration of moderate and vigorous PA was measured during 5 consecutive by a multiple-sensor physical activity monitor (SenseWear Armband, BodyMedia inc., Pittsburgh, USA). Gender differences in PA level were evaluated using independent samples t-test. Differences in school week and weekend levels of activity were assessed using mixed ANOVA with gender as between-subjects factor. The amount of vigorous PA had to be log-transformed to achieve normality in the distribution. Results: Boys were more active than girls. Duration of moderate-to-vigorous PA averaged 111±44 min/day in boys and 80±38 min/day in girls (mean difference=31 min/day, 95%CI=20-43 min/day). Vigorous PA was 2.5 times higher in boys compared to girls (95%CI=1.9-3.5). Participants were more active during school days than on weekends. The magnitude of the difference in moderate-to-vigorous PA was similar in both gender (p value for time*gender interaction = 0.79) and averaged 19 min/day (95%CI=11-27 min/day). Similarly, vigorous PA was 36% lower on weekends compared with school days (95%CI=22-46%) with no gender difference (p value for time*gender interaction = 0.52). Conclusion: PA level was higher in boys than in girls throughout the week. Still, in both boys and girls, the amount of PA reduced markedly on weekends compared with school days.

Keywords: adolescence, multiple-sensor physical activity monitor, physical activity level, weekly physical activity pattern

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Authors: Małgorzata Tomczyńska, Joanna Saluk-Bijak

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Background: Graves’ disease is a frequent organ-specific autoimmune thyroid disease, which characterized by the presence of different kind autoantibodies, that, in most cases, act as agonists of the thyrotropin receptor, leading to hyperthyroidism. Role of platelets and lymphocytes can be modulated in the pathophysiology of thyroid autoimmune diseases. Interference in the physiology of platelets can lead to enhanced activity of these cells. Activated platelets can bind to circulating lymphocytes and to affect lymphocyte adhesion. Platelets and lymphocytes can regulate mutual functions. Therefore, the activation of T lymphocytes, as well as blood platelets, is associated with the development of inflammation and oxidative stress within the target tissue. The present study was performed to investigate a platelet-lymphocyte relation by assessing the degree of their mutual aggregation in whole blood of patients with Graves’ disease. Also, the purpose of this study was to examine the impact of platelet interaction on lymphocyte migration capacity. Methods: 30 patients with Graves’ disease were recruited in the study. The matched 30 healthy subjects were served as the control group. Immunophenotyping of lymphocytes was carried out by flow cytometry method. A CytoSelect™ Cell Migration Assay Kit was used to evaluate lymphocyte migration and adhesion to blood platelets. Visual assessment of lymphocyte-platelet aggregate morphology was done using confocal microscope after magnetic cell isolation by Miltenyi Biotec. Results: The migration and functional responses of lymphocytes to blood platelets were greater in the group of Graves’ disease patients compared with healthy controls. The group of Graves’ disease patients exhibited a reduced T lymphocyte and a higher B cell count compared with controls. Based on microscopic analysis, more platelet-lymphocyte aggregates were found in patients than in control. Conclusions: Studies have shown that in Graves' disease, lymphocytes show increased platelet affinity, more strongly migrating toward them, and forming mutual cellular conglomerates. This may be due to the increased activation of blood platelets in this disease.

Keywords: blood platelets, cell migration, Graves’ disease, lymphocytes, lymphocyte-platelet aggregates

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Authors: J. Klofac, P. Bazant, I. Kuritka

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This work is focused on the preparation of polymeric blend composed of polyamide (PA) and polyvinyl alcohol (PVA) with the intention to explore its basic characteristics important for potential use in medicine, especially for drug delivery systems. PA brings brilliant mechanical properties to the blend while PVA is inevitable due to its water solubility. Blend with different PA/PVA ratios were prepared and the release study of PVA into the water was carried out in a time interval 0-48 hours via the gravimetric method. The weight decrease is caused by the leaching of PVA domains what can be also followed by the optical and scanning electron microscopy. In addition, the thermal properties and the miscibility of blend components were evaluated by the differential scanning calorimeter. On the bases of performed experiments, it was found that the kinetics, continuity development and micro structure features of PA/PVA blends is strongly dependent on the blend composition and miscibility of its components.

Keywords: releas study, polyvinyl alcohol, polyamide morphology, polymeric blend

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Authors: Shulamit Sternin, Raymond M. McKie, Carter Winberg, Robb N. Travers, Terry P. Humphreys, Elke D. Reissing

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Issues surrounding sexual consent negotiation have become a major topic of societal concern. The majority of current research focuses on the complexities of sexual consent negotiations and the multitude of nuanced issues that surround the consent obtainment of heterosexual adults in post-secondary educational institutions. To date, the only study that has addressed sexual consent negotiation behaviour in same-sex relationships focused on the extent to which individuals used a variety of different verbal and nonverbal sexual consent behaviours to initiate or respond to sexual activity. The results were consistent with trends found within heterosexual individuals; thus, suggesting that the current understanding of sexual consent negotiation, which is grounded in heterosexual research, can serve as a strong foundation for further exploration of sexual consent negotiation within same-sex relationships populations. The current study quantitatively investigated the differences between heterosexual men and gay and bisexual men (GBM) in their understanding of sexual consent negotiation. Exploring how the perceptions of GBM differ from heterosexual males provides insight into some of the unique challenges faced by GBM. Data were collected from a sample of 252 heterosexual men and 314 GBM from Canada, the United States, and Western Europe. Participants responded to the question, 'do you think sexual consent and sex negotiation is different for heterosexual men compared to gay men? If so, how?' by completed an online survey. Responses were analysed following Braun & Clarke’s (2006) six phase thematic analysis guidelines. Inter-rater coding was validated using Cohen’s Kappa value and was calculated at (ϰ = 0.84), indicating a very strong level of agreement between raters. The final thematic structure yielded four major themes: understanding of sexual interaction, unique challenges, scripted role, and universal consent. Respondents spoke to their understanding of sexual interaction, believing GBM sexual consent negotiation to be faster and more immediate. This was linked to perceptions of emotional attachment and the idea that sexual interaction and emotional involvement were distinct and separate processes in GBM sexual consent negotiation, not believed to be the case in heterosexual interactions. Unique challenges such as different protection concerns, role declaration, and sexualization of spaces were understood to hold differing levels of consideration for heterosexual men and GBM. The perception of a clearly defined sexual script for GBM was suggested as a factor that may create ambiguity surrounding sexual consent negotiation, which in turn holds significant implications on unwanted sexual experiences for GBM. Broadening the scope of the current understanding of sexual consent negotiation by focusing on heterosexual and GBM population, the current study has revealed variations in perception of sexual consent negotiation between these two populations. These differences may be understood within the context of sexual scripting theory and masculinity gender role theory. We suggest that sexual consent negotiation is a health risk factor for GBM that has not yet been adequately understood and addressed. Awareness of the perceptions that surround the sexual consent negotiation of both GBM and heterosexual men holds implications on public knowledge, which in turn can better inform policy making, education, future research, and clinical treatment.

Keywords: sexual consent, negotiation, heterosexual men, GBM, sexual script

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Authors: Akrpoum Souad, Lalaoui Korrichi

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Vicia faba L.,Vaccinium macrocarpon, Punica granatum, Lavandula officinalis, Artemisia absinthium, Linum capitatum and Camellia sinensis were frequently used in our alimentation. In this study, we have tested the antimicrobial activity of their ethanolic and methanolic extracts on some pathogen bacteria, then their ability to in vivo inhibit the growth of Strepcoccus pneumonia. The phytochemical screening has given the composition of the most active extracts. According to the obtained results, the ethanolic extract of Lavendula. officinalis and A absinthium has shown an inhibition of all the tested strains of becteria3. The ethanolic extract of L. officinalis has given the highest activity against S. pneumoniae, followed by the methanolic extract of C. sinensis 1, 2 and P. granatum. The phytochemical screening showed that the most active extracts contained mainly naturels compounds.

Keywords: plants, extracts, antimicrobial activity, streptococcus pneumoniae, phytochemical screening

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