Search results for: quantitative mass spectrometry

Authors: Fawad Azeem

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This paper deals with the comparative analysis of Karachi Electric before and after privatization. Technical as well as financial analysis has been done based on the available KE’s stats for last decade. Karachi Electric has evolved as a better entity in terms of its financial and technical achievements. On the other hand, human resources have been seriously affected due to mass firing of employees from the organizations. Study and analysis show that transparent and unbiased privatization practices on institutions like KE that were in serious trouble can upsurge the standards of the institution. Further, for the betterment of the social circle privatization must not affect the employment opportunities.

Keywords: Karachi Electric, power, energy, privatization

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Authors: Marija Knez, James C.R. Stangoulis, Manja Zec, Zoran Pavlovic, Jasmina D. Martacic, Mirjana Gurinovic, Maria Glibetic

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Background: Zinc is an essential micronutrient for humans with important physiological functions. A sensitive and specific biomarker for assessing Zn status is still needed. Objective: The major aim of this study was to examine if the changes in the content of plasma phospholipid LA, DGLA and LA: DGLA ratio can be used to efficiently predict the dietary Zn intake and plasma Zn status of humans. Methods: The study was performed on apparently healthy human volunteers. The dietary Zn intake was assessed using 24h recall questionnaires. Plasma phospholipid fatty acid analysis was done by gas chromatography and plasma analysis of minerals by atomic absorption spectrometry. Biochemical, anthropometrical and hematological parameters were assessed. Results: No significant relationship was found between the dietary and plasma zinc status (r=0.07; p=0.6). There is a statistically significant correlation between DGLA and plasma Zn (r=0.39, p=0.00). No relationship was observed between the linoleic acid and plasma Zn, while there was a significant negative correlation between LA: DGLA ratio and plasma Zn status (r=-0.35, p=0.01). Similarly, there were statistically significant difference in DGLA status (p=0.004) and LA: DGLA ratio (p=0.042) between the Zn formed groups. Conclusions: This study is an initial step in evaluating LA: DGLA ratio as a biomarker of Zn status in humans. The results are encouraging as they show that concentration of DGLA is decreased and LA: DGLA ratio increased in people with lower dietary Zn intake. However, additional studies are needed to fully examine the sensitivity of this biomarker.

Keywords: dietary Zn intake Zinc, fatty acid composition, LA: DGLA, healthy population, plasma Zn status, Zn biomarker

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Authors: Yu A. Pluttsova , O. V. Vakhnina , K. B. Zhogova

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Nowadays, many devices operate under conditions of enhanced humidity, temperature drops, fog, and vibration. To ensure long-term and uninterruptable equipment operation under adverse conditions, one applies moisture-proof films on products and electronics components, which helps to prevent corrosion, short circuit, allowing a significant increase in device lifecycle. The reliability of such moisture-proof films is mainly determined by their coating uniformity without gaps and cracks. Unprotected product edges, as well as pores in films, can cause device failure during operation. The work objective was to develop an effective, affordable, and profit-proved method for determining the presence of through defects of protective polymer films on the surface of parts made of iron and its alloys. As a diagnostic reagent, one proposed water solution of potassium ferricyanide (III) in hydrochloric acid, this changes the color from yellow to blue according to the reactions; Feº → Fe²⁺ and 4Fe²⁺ + 3[Fe³⁺(CN)₆]³⁻ → Fe ³⁺4[Fe²⁺(CN)₆]₃. There was developed the principle scheme of technological process for determining the presence of polymer films through defects on the surface of parts made of iron and its alloys. There were studied solutions with different diagnostic reagent compositions in water: from 0,1 to 25 mass fractions, %, of potassium ferricyanide (III), and from 5 to 25 mass fractions, %, of hydrochloride acid. The optimal component ratio was chosen. The developed method consists in submerging a part covered with a film into a vessel with a diagnostic reagent. In the polymer film through defect zone, the part material (ferrum) interacts with potassium ferricyanide (III), the color changes to blue. Pilot samples were tested by the developed method for the presence of through defects in the moisture-proof coating. It was revealed that all the studied parts had through defects of the polymer film coating. Thus, the claimed method efficiently reveals polymer film coating through defects on parts made of iron or its alloys, being affordable and profit-proved.

Keywords: diagnostic reagent, metal parts, polimer films, through defects

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Authors: Paola Montenegro, Maria de los Angeles Balaguera Villa

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Contraceptive methods play a fundamental role in preventing unwanted pregnancies and protecting users from sexually transmitted infections (STIs). Despite being known to almost the entire population of reproductive age living in Colombia, there are barriers, practices and complex notions about contraceptives that affect their desired mass use and effectiveness. This work aims to analyse some of the perceptions and practices discussed with young people (13-28 years old) living in Colombia regarding the use of contraceptives in their daily lives, preferences, needs and perceived side effects. This research also examines the perceived paradox in autonomy that young people experience regarding contraceptive use: in one hand, its use (or lack of it) is interpreted as an act of self-determination and primary example of reproductive agency, on the other hand, it was frequently associated with coercion and limited autonomy derived from the gaps in reliable information available for young people, the difficulty of accessing certain preferred methods, and sometimes the experienced coercion exercise by doctors, partners and/or family members. The data and analysis discussed in this work stems from a research project whose objective was to provide information about needs and preferences in sexual and reproductive health of young people living in Colombia in relation to a possible telehealth service that could close the gap in access to quality care and safe information. Through a mixed methods approach, this study collected 5.736 responses to a virtual survey disseminated nationwide in Colombia and 47 inperson interviews (24 of them with people who were assigned female at birth and 21 with local key stakeholders in the abortion ecosystem). Quantitative data was analyzed using Stata SE Version 16.0 and qualitative analysis was completed through NVivo using thematic analysis. Key findings on contraception use in young people living in Colombia reveal that 85,8% of participants had used a contraceptive method in the last two years, and that the most commonly used methods were condoms, contraceptive pills, the morning-after pill and the method of interruption. The remaining 14,2% of respondents who declared to not have used contraceptives in the last two years expressed that the main four barriers to access were: "Lack of knowledge about contraceptive methods and where to obtain information and/or access them (13.9%)", "Have had sex with people who have vaginas (10.2%)", "Cost of contraceptive method (8.4%)" and "Difficulties in obtaining medical authorisations (7.6%)". These barriers coincided with the ones used to explain the non-use of contraceptives in young people, which reveals that limitations in information, cost, and quality care represent structural issues that need to be address in programmes, services, and public policy. Finally, interviews showed that young people perceive contraceptive use and non-use as an example of reaffirming reproductive agency and limitations to this can be explained through the widespread incomplete knowledge about how methods work and the prevalence of other social representations of contraception associated with trust, fidelity, and partner preferences, that in the end create limitations to young people’s autonomy.

Keywords: contraception, family planning, premarital fertility, unplanned pregnancy

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Authors: Jason Dellatolla, Scott Thomas

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Much of the current literature pertaining to resistance training (RT) volume prescription lacks ecological validity, and very few studies investigate true high-volume ranges. Purpose: The present study sought to investigate the effects of ecologically-valid high- vs low-volume RT on muscular size and strength in trained men. Methods: This study systematically randomized trained, college-aged men into two groups: low-volume (LV; n = 4) and high-volume (HV; n = 5). The sample size was affected by COVID-19 limitations. Subjects followed an ecologically-valid 6-week RT program targeting both muscle size and strength. RT occurred 3x/week on non-consecutive days. Over the course of six weeks, LVR and HVR gradually progressed from 15 to 23 sets/week and 30 to 46 sets/week of lower-body RT, respectively. Muscle strength was assessed via 3RM tests in the squat, stiff-leg deadlift (SL DL), and leg press. Muscle hypertrophy was evaluated through a combination of DXA, BodPod, and ultrasound (US) measurements. Results: Two-way repeated-measures ANOVAs indicated that strength in all 3 compound lifts increased significantly among both groups (p < 0.01); between-group differences only occurred in the squat (p = 0.02) and SL DL (p = 0.03), both of which favored HVR. Significant pre-to-post-study increases in indicators of hypertrophy were discovered for lean body mass in the legs via DXA, overall fat-free mass via BodPod, and US measures of muscle thickness (MT) for the rectus femoris, vastus intermedius, vastus medialis, vastus lateralis, long-head of the biceps femoris, and total MT. Between-group differences were only found for MT of the vastus medialis – favoring HVR. Moreover, each additional weekly set of lower-body RT was associated with an average increase in MT of 0.39% in the thigh muscles. Conclusion: We conclude that ecologically-valid RT regimens significantly improve muscular strength and indicators of hypertrophy. When HVR is compared to LVR, HVR provides significantly greater gains in muscular strength but has no greater effect on hypertrophy over the course of 6 weeks in trained, college-aged men.

Keywords: ecological validity, hypertrophy, resistance training, strength

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Authors: Mohamed Moussaoui, Mouna Baassi, Soukayna Baammi, Hatim Soufi, Mohammed Salah, Rachid Daoud, Achraf EL Allali, Mohammed Elalaoui Belghiti, Said Belaaouad

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The present study aims to investigate the quantitative structure-activity relationship (QSAR) of a series of Thiazole derivatives reported as anticancer agents (hepatocellular carcinoma), using principally the electronic descriptors calculated by the density functional theory (DFT) method and by applying the multiple linear regression method. The developed model showed good statistical parameters (R²= 0.725, R²ₐ𝒹ⱼ= 0.653, MSE = 0.060, R²ₜₑₛₜ= 0.827, Q²𝒸ᵥ = 0.536). The energy of the highest occupied molecular orbital (EHOMO) orbital, electronic energy (TE), shape coefficient (I), number of rotatable bonds (NROT), and index of refraction (n) were revealed to be the main descriptors influencing the anti-cancer activity. Additional Thiazole derivatives were then designed and their activities and pharmacokinetic properties were predicted using the validated QSAR model. These designed molecules underwent evaluation through molecular docking (MD) and molecular dynamic (MD) simulations, with binding affinity calculated using the MMPBSA script according to a 100 ns simulation trajectory. This process aimed to study both their affinity and stability towards Cyclin-Dependent Kinase 2 (CDK2), a target protein for cancer disease treatment. The research concluded by identifying four CDK2 inhibitors - A1, A3, A5, and A6 - displaying satisfactory pharmacokinetic properties. MDs results indicated that the designed compound A5 remained stable in the active center of the CDK2 protein, suggesting its potential as an effective inhibitor for the treatment of hepatocellular carcinoma. The findings of this study could contribute significantly to the development of effective CDK2 inhibitors.

Keywords: QSAR, ADMET, Thiazole, anticancer, molecular docking, molecular dynamic simulations, MMPBSA calculation

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Authors: Alessandra Rossodivita, Alexei Tikhomirov, Andrey Trufanov, Nikolay Kinash, Olga Berestneva, Svetlana Nikitina, Fabio Casati, Alessandro Visconti, Tommaso Saporito

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It is well known that world and national societies are exposed to diverse threats: anthropogenic, technological, and natural. Anthropogenic ones are of greater risks and, thus, attract special interest to researchers within wide spectrum of disciplines in efforts to lower the pertinent risks. Some researchers showed by means of multilayered, complex network models how media promotes the prevention of disease spread. To go further, not only are mass-media sources included in scope the paper suggests but also personificated social bots (socbots) linked according to reflexive theory. The novel scope considers information spread over conscious and unconscious agents while counteracting both natural and man-made threats, i.e., infections and terrorist hazards. Contrary to numerous publications on misinformation disseminated by ‘bad’ bots within social networks, this study focuses on ‘good’ bots, which should be mobilized to counter the former ones. These social bots deployed mixture with real social actors that are engaged in concerted actions at spreading, receiving and analyzing information. All the contemporary complex network platforms (multiplexes, interdependent networks, combined stem networks et al.) are comprised to describe and test socbots activities within competing information sharing tools, namely mass-media hubs, social networks, messengers, and e-mail at all phases of disasters. The scope and concomitant techniques present evidence that embedding such socbots into information sharing process crucially change the network topology of actor interactions. The change might improve or impair robustness of social network environment: it depends on who and how controls the socbots. It is demonstrated that the topological approach elucidates techno-social processes within the field and outline the roadmap to a safer world.

Keywords: complex network platform, counterterrorism, information sharing topology, social bots

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Authors: Nabil Shair

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Arab music maqām (Arab modal framework) is founded, among other main characteristics, on microtonal intervals. Notwithstanding the importance and multifaceted nature of intonation in Arab music, there is a paucity of studies examining this subject based on scientific and quantitative approaches. The present-day theory concerning the Arab tone system is largely based on the pioneering treatise of Mīkhā’īl Mashāqah (1840), which proposes the theoretical division of the octave into 24 equal quarter tones. This kind of equal-tempered division is incompatible with the performance practice of Arab music, as many professional Arab musicians conceptualize additional pitches beyond the standard 24 notes per octave. In this paper, we refute the standard theory presenting the scale of well-tempered quarter tones by implementing a quantitative analysis of the performed intonation of two prominent tetrachords in Arab music, namely bayyātī and ḥijāz. This analysis was conducted with the help of advanced computer programs, such as Sonic Visualiser and Tony, by which we were able to obtain precise frequency data (Hz) of each tone every 0.01 second. As a result, the value (in cents) of all three intervals of each tetrachord was measured and accordingly compared to the theoretical intervals. As a result, a specific distribution of a range of deviation from the equal-tempered division of the octave was detected, especially the detection of a diminished first interval of bayyātí and diminished second interval of ḥijāz. These types of intonation entail a considerable amount of flexibility, mainly influenced by surrounding tones, direction and function of the measured tone, ornaments, text, personal style of the performer and interaction with the audience. This paper seeks to contribute to the existing literature dealing with intonation in Arab music, as it is a vital part of the performance practice of this musical tradition. In addition, the insights offered by this paper and its novel methodology might also contribute to the broadening of the existing pedagogic methods used to teach Arab music.

Keywords: Arab music, intonation, performance practice, music theory, oral music, octave division, tetrachords, music of the middle east, music history, musical intervals

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Authors: Ahmed E. Hodaib, Muhammed A. Hashem

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High-speed transportation has become a growing concern. To increase high-speed efficiencies and minimize power consumption of a vehicle, we need to eliminate the friction with the ground and minimize the aerodynamic drag acting on the vehicle. Due to the complexity and high power requirements of electromagnetic levitation, we make use of the air in front of the capsule, that produces the majority of the drag, to compress it in two phases and inject a proportion of it through small nozzles to make a high-pressure air cushion to levitate the capsule. The tube is partially-evacuated so that the air pressure is optimized for maximum compressor effectiveness, optimum tube size, and minimum vacuum pump power consumption. The total relative mass flow rate of the tube air is divided into two fractions. One is by-passed to flow over the capsule body, ensuring that no chocked flow takes place. The other fraction is sucked by the compressor where it is diffused to decrease the Mach number (around 0.8) to be suitable for the compressor inlet. The air is then compressed and intercooled, then split. One fraction is expanded through a tail nozzle to contribute to generating thrust. The other is compressed again. Bleed from the two compressors is used to maintain a constant air pressure in an air tank. The air tank is used to supply air for levitation. Dividing the total mass flow rate increases the achievable speed (Kantrowitz limit), and compressing it decreases the blockage of the capsule. As a result, the aerodynamic drag on the capsule decreases. As the tube pressure decreases, the drag decreases and the capsule power requirements decrease, however, the vacuum pump consumes more power. That’s why Design optimization techniques are to be used to get the optimum values for all the design variables given specific design inputs. Aerodynamic shape optimization, Capsule and tube sizing, compressor design, diffuser and nozzle expander design and the effect of the air bearing on the aerodynamics of the capsule are to be considered. The variations of the variables are to be studied for the change of the capsule velocity and air pressure.

Keywords: tube-capsule, hyperloop, aerodynamic design optimization, air compressor, air bearing

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Authors: Habtamu Abdisa

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Spring water is particularly valuable due to its high mineral content, which is beneficial for human health. However, anthropogenic activities usually imbalance the natural levels of its composition, which can cause adverse health effects. Regular monitoring of a naturally given environmental resource is of great concern in the world today. The spectrophotometric application is one of the best methods for qualifying and quantifying the mineral contents of environmental water samples. This research was conducted to evaluate the quality of spring water concerning its heavy metal composition. A grab sampling technique was employed to collect representative samples, including duplicates. The samples were then treated with concentrated HNO3 to a pH level below 2 and stored at 4oC. The samples were digested and analyzed for cadmium (Cd), chromium (Cr), manganese (Mn), copper (Cu), iron (Fe), and zinc (Zn) following method validation. Atomic Absorption Spectrometry (AAS) was utilized for the sample analysis. Quality control measures, including blanks, duplicates, and certified reference materials (CRMs), were implemented to ensure the accuracy and precision of the analytical results. Of the metals analyzed in the water samples, Cd and Cr were found to be below the detection limit. However, the concentrations of Mn, Cu, Fe, and Zn ranged from mean values of 0.119-0.227 mg/L, 0.142-0.166 mg/L, 0.183-0.267 mg/L, and 0.074-0.181 mg/L, respectively. Sediment analysis revealed mean concentration ranges of 348.31-429.21 mg/kg, 0.23-0.28 mg/kg, 18.73-22.84 mg/kg, 2.76-3.15 mg/kg, 941.84-1128.56 mg/kg, and 42.39-66.53 mg/kg for Mn, Cd, Cu, Cr, Fe, and Zn, respectively. The study results established that the evaluated spring water and its associated sediment met the regulatory standards and guidelines for heavy metal concentrations. Furthermore, this research can enhance the quality assurance and control processes for environmental sample analysis, ensuring the generation of reliable data.

Keywords: method validation, heavy metal, spring water, sediment, method detection limit

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Authors: Rachel Koshy, Nazrila Hairizan Bt. Nasir, Samsiah Bt. Awang, Kamaliah Bt. Mohamad Noh

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Malaysia collaborated as a ‘trailblazer’ country with PHCPI (Primary Health Care Performance Initiative) to populate the Primary Health Care (PHC) Vital Signs Profile (VSP) for the country. The PHC VSP provides an innovative snapshot of the primary health care system's performance. Four domains were assessed: system financing, system capacity, system performance, and system equity, and completed in 2019. There were two phases using a mixed method study design. The first phase involved a quantitative study, utilising existing secondary data from national and international sources. In the case of unavailability of data for any indicators, comparable alternative indicators were used. The second phase was a mixed quantitative-qualitative approach to measure the functional capacity based on governance and leadership, population health needs, inputs, population health management, and facility organisation and management. PHC spending constituted 35% of overall health spending in Malaysia, with a per capita PHC spending of $152. The capacity domain was strong in the three subdomains of governance and leadership, information system, and funds management. The two subdomains of drugs & supplies and facility organisation & management had low scores, but the lowest score was in empanelment of the population under the population health management. The PHC system performed with an access index of 98%, quality index of 84%, and service coverage of 62%. In the equity domain, there was little fluctuation in the coverage of reproductive, maternal, newborn, and child health services by mother’s level of education and under-five child mortality between urban and rural areas. The public sector was stronger in the capacity domain as compared to the private sector. This is due to the different financing, organisational structures, and service delivery mechanism. The VSP has identified areas for improvement in the effort to provide high-quality PHC for the population. The gaps in PHC can be addressed through the system approach and the positioning of public and private primary health care delivery systems.

Keywords: primary health care, health system, system domains, vital signs profile

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Authors: Teresa B. King

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In the millennial age, with more students desiring a fashion major yet fewer having sewing and manufacturing knowledge, this increases demand on academicians to adequately educate. While fashion museums have a prominent place for historical preservation, the need for apparel education via working collections of handmade or mass manufactured apparel is lacking in most universities in the United States, especially in the Southern region. Created in 1988, Middle Tennessee State University’s historic clothing collection provides opportunities to study apparel construction methods throughout history, to compare and apply to today’s construction and manufacturing methods, as well as to learn the cyclical nature/importance of historic styles on current and upcoming fashion. In 2019, a class exercise experiment was implemented for which students researched their family genealogy using Ancestry.com, identified the oldest visual media (photographs, etc.) available, and analyzed the garment represented in said media. The student then located a comparable garment in the historic collection and evaluated the construction methods of the ancestor’s time period. A class 'fashion' genealogy tree was created and mounted for public viewing/education. Results of this exercise indicated that student learning increased due to the 'personal/familial connection' as it triggered more interest in historical garments as related to the student’s own personal culture. Students better identified garments regarding the historical time period, fiber content, fabric, and construction methods utilized, thus increasing learning and retention. Students also developed increased learning and recognition of custom construction methods versus current mass manufacturing techniques, which impact today’s fashion industry. A longitudinal effort will continue with the growth of the historic collection and as students continue to utilize the historic clothing collection.

Keywords: ancestry, clothing history, fashion history, genealogy, historic fashion museum collection

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Authors: Patarasuda Chaisupa, R. Clay Wright

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The selection of appropriate biomolecular targets is a crucial aspect of biopharmaceutical development. The Auxin-Inducible Degron Degradation (AID) technology has demonstrated remarkable potential in efficiently and rapidly degrading target proteins, thereby enabling the identification and acquisition of drug targets. The AID system also offers a viable method to deplete specific proteins, particularly in cases where the degradation pathway has not been exploited or when the adaptation of proteins, including the cell environment, occurs to compensate for the mutation or gene knockout. In this study, we have engineered an improved AID system tailored to deplete proteins of interest. This AID construct combines the auxin-responsive E3 ubiquitin ligase binding domain, AFB2, and the substrate degron, IAA17, fused to the target genes. Essential genes of fungi with the lowest percent amino acid similarity to human and plant orthologs, according to the Basic Local Alignment Search Tool (BLAST), were cloned into the AID construct in S. cerevisiae (AID-tagged strains) using a modular yeast cloning toolkit for multipart assembly and direct genetic modification. Each E3 ubiquitin ligase and IAA17 degron was fused to a fluorescence protein, allowing for real-time monitoring of protein levels in response to different auxin doses via cytometry. Our AID system exhibited high sensitivity, with an EC50 value of 0.040 µM (SE = 0.016) for AFB2, enabling the specific promotion of IAA17::target protein degradation. Furthermore, we demonstrate how this improved AID system enhances quantitative functional studies of various proteins in fungi. The advancements made in auxin-inducible protein degradation in this study offer a powerful approach to investigating critical target protein viability in fungi, screening protein targets for drugs, and regulating intracellular protein abundance, thus revolutionizing the study of protein function underlying a diverse range of biological processes.

Keywords: synthetic biology, bioengineering, molecular biology, biotechnology

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Authors: Shaima Almalhan, Lubna Shukri, Miriam Talal, Safaa Teskieh

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Since artificial intelligence is a rapidly evolving topic that has had a significant impact on technical growth and innovation, this paper examines people's awareness, use, and engagement with the Google Translate application. To see how familiar aware users are with the app and its features, quantitative and qualitative research was conducted. The findings revealed that consumers have a high level of confidence in the application and how far people they benefit from this sort of innovation and how convenient it makes communication.

Keywords: artificial intelligence, google translate, speech recognition, language translation, camera translation, speech to text, text to speech

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Authors: Peter Amobi Chiamogu

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Communication has subsisted as the basis for mass mobilization and political education through history with the media as a generic concept. Revolutions in ICTs have occasioned a limitless environment for the dissemination of information and ideas especially with the use of a seemingly pervasive access, penetration and use of the internet which has engendered a connected society. This study seeks to analyze the prospects and challenges for the adaptation of social media for free election and how this process can enhance public policy making, implementation and evaluation in a developing state.

Keywords: social media, e-participation, political mobilization, public policy, electioneering

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Authors: Marisol Rodriguez-Duarte, Aide Saenz-Galindo, Carolina Flores-Gallegos, Raul Rodriguez-Herrera, Juan Ascacio-Valdes

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The plant known as tarbush (Fluorensia cernua) is a plant originating in northern Mexico, mainly in the states of Coahuila, Durango, San Luis Potosí, Zacatecas and Chihuahua. It is a branched shrub that belongs to the family Asteraceae, has oval leaves of 6 to 11 cm in length and also has small yellow flowers. In Mexico, the tarbush is a very appreciated plant because it has been used as a traditional medicinal agent, for the treatment of gastrointestinal diseases, skin infections and as a healing agent. This plant has been used mainly as an infusion. Due to its traditional use, the content and type of phytochemicals present in the plant are currently unknown and are responsible for its biological properties, so its recovery and identification is very important because the compounds that it contains have relevant applications in the field of food, pharmaceuticals and medicine. The objective of this work was to determine the best extraction condition of phytochemical compounds (mainly polyphenolic compounds) from the leaf using ultrasound/microwave assisted extraction (U/M-AE). To reach the objective, U/M-AE extractions were performed evaluating three mass/volume ratios (1:8, 1:12, 1:16), three ethanol/water solvent concentrations (0%, 30% and 70%), ultrasound extraction time of 20 min and 5 min at 70°C of microwave treatment. All experiments were performed using a fractional factorial experimental design. Once the best extraction condition was defined, the compounds were recovered by liquid column chromatography using Amberlite XAD-16, the polyphenolic fraction was recovered with ethanol and then evaporated. The recovered polyphenolic compounds were quantified by spectrophotometric techniques and identified by HPLC/ESI/MS. The results obtained showed that the best extraction condition of the compounds was using a mass/volume ratio of 1:8 and solvent ethanol/water concentration of 70%. The concentration obtained from polyphenolic compounds using this condition was 22.74 mg/g and finally, 16 compounds of polyphenolic origin were identified. The results obtained in this work allow us to postulate the Mexican plant known as tarbush as a relevant source of bioactive polyphenolic compounds of food, pharmaceutical and medicinal interest.

Keywords: U/M-AE, tarbush, polyphenols, identification

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Authors: Rami Faraj, Cezary Graczykowski, Błażej Popławski, Grzegorz Mikułowski, Rafał Wiszowaty

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Progress in the field of sensors, electronics and computing results in more and more often applications of adaptive techniques for dynamic response mitigation. When it comes to systems excited with mechanical impacts, the control system has to take into account the significant limitations of actuators responsible for system adaptation. The paper provides a comprehensive discussion of the problem of appropriate design and implementation of adaptation techniques and mechanisms. Two case studies are presented in order to compare completely different adaptation schemes. The first example concerns a double-chamber pneumatic shock absorber with a fast piezo-electric valve and parameters corresponding to the suspension of a small unmanned aerial vehicle, whereas the second considered system is a safety air cushion applied for evacuation of people from heights during a fire. For both systems, it is possible to ensure adaptive performance, but a realization of the system’s adaptation is completely different. The reason for this is technical limitations corresponding to specific types of shock-absorbing devices and their parameters. Impact mitigation using a pneumatic shock absorber corresponds to much higher pressures and small mass flow rates, which can be achieved with minimal change of valve opening. In turn, mass flow rates in safety air cushions relate to gas release areas counted in thousands of sq. cm. Because of these facts, both shock-absorbing systems are controlled based on completely different approaches. Pneumatic shock-absorber takes advantage of real-time control with valve opening recalculated at least every millisecond. In contrast, safety air cushion is controlled using the semi-passive technique, where adaptation is provided using prediction of the entire impact mitigation process. Similarities of both approaches, including applied models, algorithms and equipment, are discussed. The entire study is supported by numerical simulations and experimental tests, which prove the effectiveness of both adaptive impact mitigation techniques.

Keywords: adaptive control, adaptive system, impact mitigation, pneumatic system, shock-absorber

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Authors: M. Sagarika, M. Chandra Sekhar

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Agricultural residues are producing in large quantities in India and account for abundant but underutilized source of renewable biomass in agriculture. In India, the amount of crop residues available is estimated to be approximately 686 million tons. Anaerobic digestion is a promising option to utilize the surplus agricultural residues and can produce biogas and digestate. Biogas is mainly methane (CH4), which can be utilized as an energy source in replacement for fossil fuels such as natural gas, oil, in other hand, digestate contains high amounts of nutrients, can be employed as fertilizer. Solid state anaerobic digestion (total solids ≥ 15%) is suitable for agricultural residues, as it reduces the problems like stratification and floating issues that occur in liquid anaerobic digestion (total solids < 15%). The major concern in solid-state anaerobic digestion is the low mass transfer of feedstock and inoculum that resulting in low performance. To resolve this low mass transfer issue, effective mixing of feedstock and inoculum is required. Mechanical mixing using stirrer at the time of digestion process can be done, but it is difficult to operate the stirring of feedstock with high solids percentage and high viscosity. Complete premixing of feedstock and inoculum is an alternative method, which is usual in lab scale studies but may not be affordable due to high energy demand in large-scale digesters. Developing partial premixing methods may reduce this problem. Current study is to improve the performance of solid-state anaerobic digestion of corn stover at feedstock to inoculum ratios 3 and 5, by applying partial premixing methods and to compare the complete premixing method with two partial premixing methods which are two alternative layers of feedstock and inoculum and three alternative layers of feedstock and inoculum where higher inoculum ratios in the top layers. From experimental studies it is observed that, partial premixing method with three alternative layers of feedstock and inoculum yielded good methane.

Keywords: anaerobic digestion, premixing methods, methane yield, corn stover, volatile solids

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Authors: Jiachen Wang, Dongxu Ji

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Geothermal power generation is a mature technology with zero carbon emission and stable power output, which could play a vital role as an optimum substitution of base load technology in China’s future decarbonization society. However, the development of geothermal power plants in China is stagnated for a decade due to the underestimation of geothermal energy and insufficient favoring policy. Lack of understanding of the potential value of base-load technology and environmental benefits is the critical reason for disappointed policy support. This paper proposed a different energy-economic model to uncover the potential benefit of developing a geothermal power plant in Puer, including the value of base-load power generation, and environmental and economic benefits. Optimization of the Organic Rankine Cycle (ORC) for maximum power output and minimum Levelized cost of electricity was first conducted. This process aimed at finding the optimum working fluid, turbine inlet pressure, pinch point temperature difference and superheat degrees. Then the optimal ORC model was sent to the energy-economic model to simulate the potential economic and environmental benefits. Impact of geothermal power plants based on the scenarios of implementing carbon trade market, the direct subsidy per electricity generation and nothing was tested. In addition, a requirement of geothermal reservoirs, including geothermal temperature and mass flow rate for a competitive power generation technology with other renewables, was listed. The result indicated that the ORC power plant has a significant economic and environmental benefit over other renewable power generation technologies when implementing carbon trading market and subsidy support. At the same time, developers must locate the geothermal reservoirs with minimum temperature and mass flow rate of 130 degrees and 50 m/s to guarantee a profitable project under nothing scenarios.

Keywords: geothermal power generation, optimization, energy model, thermodynamics

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Authors: Thulane Paepae, Tumisang Seodigeng

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This paper demonstrates the use of a method of synthesizing process flowsheets using a graphical tool called the GH-plot and in particular, to look at how it can be used to compare the reactions of a combined simultaneous process with regard to their thermodynamics. The technique uses fundamental thermodynamic principles to allow the mass, energy and work balances locate the attainable region for chemical processes in a reactor. This provides guidance on what design decisions would be best suited to developing new processes that are more effective and make lower demands on raw material and energy usage.

Keywords: attainable regions, dimethyl ether, optimal reaction network, GH Space

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Authors: Bruno Nascimento, Cristina Wanzeller, Jorge Silva, João A. Dias, André Barbosa, José Ribeiro

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The increasing complexity of logistics operations stems from evolving business needs, such as the shift from mass production to mass customization, which demands greater efficiency and flexibility. In response, Industry 4.0 and 5.0 technologies provide improved solutions to enhance operational agility and better meet market demands. The management of kitting zones, combined with the use of Autonomous Mobile Robots, faces challenges related to coordination, resource optimization, and rapid response to customer demand fluctuations. Additionally, implementing lean manufacturing practices in this context must be carefully orchestrated by intelligent systems and human operators to maximize efficiency without sacrificing the agility required in an advanced production environment. This paper proposes and implements a microservices-based architecture integrating principles from Industry 4.0 and 5.0 with lean manufacturing practices. The architecture enhances communication and coordination between autonomous vehicles and kitting management systems, allowing more efficient resource utilization and increased scalability. The proposed architecture focuses on the modularity and flexibility of operations, enabling seamless flexibility to change demands and the efficient allocation of resources in realtime. Conducting this approach is expected to significantly improve logistics operations’ efficiency and scalability by reducing waste and optimizing resource use while improving responsiveness to demand changes. The implementation of this architecture provides a robust foundation for the continuous evolution of kitting management and process optimization. It is designed to adapt to dynamic environments marked by rapid shifts in production demands and real-time decision-making. It also ensures seamless integration with automated systems, aligning with Industry 4.0 and 5.0 needs while reinforcing Lean Manufacturing principles.

Keywords: microservices, event-driven, kitting, AMR, lean manufacturing, industry 4.0, industry 5.0

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Authors: Turki J. Alharbi, Jencia Wong, Dennis Yue, Tania P. Markovic, Julie Hetherington, Ted Wu, Belinda Brooks, Radhika Seimon, Alice Gibson, Stephanie L. Silviera, Amanda Sainsbury, Tanya J. Little

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Fasting has been practiced for centuries and is incorporated into the practices of different religions including Islam, whose followers intermittently fast throughout the month of Ramadan. Thus, Ramadan presents a unique model of prolonged intermittent fasting (IF). Despite a growing body of evidence for a cardio-metabolic and endocrine benefit of IF, detailed studies of the effects of IF on these indices in type 2 diabetes are scarce. We studied 5 subjects with type 2 diabetes (T2DM) and 7 healthy controls (C) at baseline (pre), and in the last week of Ramadan (post). Fasting circulating levels of glucose, HbA1c and lipids, as well as body composition (with DXA) and resting energy expenditure (REE) were measured. Plasma gut hormone levels and appetite responses to a mixed meal were also studied. Data are means±SEM. Ramadan decreased total fat mass (-907±92 g, p=0.001) and trunk fat (-778±190 g, p=0.014) in T2DM but not in controls, without any reductions in lean mass or REE. There was a trend towards a decline in plasma FFA in both groups. Ramadan had no effect on body weight, glycemia, blood pressure, or plasma lipids in either group. In T2DM only, the area under the curve for post-meal plasma ghrelin concentrations increased after Ramadan (pre:6632±1737 vs. post:9025±2518 pg/ml.min-1, p=0.045). Despite this increase in orexigenic ghrelin, subjective appetite scores were not altered by Ramadan. Meal-induced plasma concentrations of the satiety hormone pancreatic polypeptide did not change during Ramadan, but were higher in T2DM compared to controls (post: C: 23486±6677 vs. T2DM: 62193±6880 pg/ml.min-1, p=0.003. In conclusion, Ramadan, as a model for IF appears to have more favourable effects on body composition in T2DM, without adverse effects on metabolic control or subjective appetite. These data suggest that IF may be particularly beneficial in T2DM as a nutritional intervention. Larger studies are warranted.

Keywords: type 2 diabetes, obesity, intermittent fasting, appetite regulating hormones

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Authors: Anne Y. Faxer, Ellen Olausson, Jens Hagman, Ana Magazinius, Jenny J. Stier, Tommy Fransson, Oscar Enerback

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While electric vehicles (both battery electric vehicles and plug-in hybrids) have been on the market for around 6 years, they are still far from mainstream and the knowledge of them is still low among the public. This is likely one of the reasons that Sweden, having one of the highest penetrations of electric vehicles in Europe, still has a long way to go in reaching a fossil free vehicle fleet. Car dealerships are an important medium that connects consumers to vehicles, but somehow, their role in introducing electric vehicles has not yet been thoroughly studied. Research from other domains shows that salespeople can affect customer decisions in their choice of products. The aim of this study is to explore the role of car dealerships when it comes to promoting electric vehicles. The long-term goal is to understand how they could be a key in the effort of achieving a mass introduction of electric vehicles in Sweden. By emulating the customer’s experience, this study investigates the interaction between car salespeople and customers, particularly examining whether they present electric vehicles as viable options. Covert participatory observations were conducted for data collection from four different brands at in total twelve car dealers. The observers worked in pairs and played the role of a customer with needs that could be matched by an electric vehicle. The data was summarized in observation protocols and analyzed using thematic coding. The result shows that only one of twelve salespeople offered an electric vehicle as the first option. When environmental factors were brought up by the observers, the salespeople followed up with lower fuel consumption internal combustion engine vehicles rather than suggesting an electric vehicle. All salespeople possessed at least basic knowledge about electric vehicles but their interest of selling them were low in most cases. One of the reasons could be that the price of electric vehicles is usually higher. This could be inferred from the finding that salespeople tend to have a strong focus on price and economy in their dialogues with customers, regardless which type of car they were selling. In conclusion, the study suggests that car salespeople have the potential to help the market to achieve mass introduction of electric vehicles; however, their potential needs to be exploited further. To encourage salespeople to prioritize electric vehicles in the sales process, right incentives need to be in place.

Keywords: car dealerships, covert participatory observation, customer perspective , electric vehicle, market penetration

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

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

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

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Authors: Boris Bajer, Andrea Havranova, Miroslav Vlcek, Richard Imrich, Adela Penesova

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Lifestyle interventions can prevent the deterioration of impaired glucose tolerance to manifest type 2 diabetes, and also prevent cardiovascular diseases, as it showed many studies (the Finnish Diabetes Prevention Study, Diabetes Prevention Program (DPP), . the China Da Qing Diabetes Prevention Study, etc.) Therefore the aim of our study was to compare the effect of intensified lifestyle intervention on cardiometabolic parameters. Methods: It is an ongoing randomized interventional clinical study (NCT02325804) focused on the reduction of body weight/fat. Intervention: hypocaloric diet (30% restriction of calories) and physical activity 150 minutes/week. Before and after 8 weeks of intervention all patients underwent complete medical examination (measurement of physical fitness, resting metabolic rate (RMR), body composition analysis, oral glucose tolerance test, parameters of lipid metabolism, and other cardiometabolic risk factors. Results: So far 39 patients finished the intervention. The average reduction of body weight was 6,8 + 4,9 kg (0-15 kg; p=0,0006), accompanied with significant reduction of body fat percentage (p ≤ 0,0001), amount of fat mass (p=0,03), waist circumference (p=0.02). Amount of lean mass and RMR remained unchanged. Heart rate (p=0,02), systolic and diastolic blood pressure was reduced (p=0,01 p=0,02 resp.) as well as insulin sensitivity was improved. Lipid parameters also changed - cholesterol, LDL decreased (p=0,05, p=0,04 resp.), while triglycerides showed tendency to decrease (p=0,055). Liver function improved, alanine aminotrasnferase (ALT) were reduced (p=0,01). Physical fitness significantly improved (as measure VO2 max (p=0,02). Conclusion: Results of our study are in line with previous results about the beneficial effect of intensive lifestyle changes on the reduction of cardiometabolic risk factors and improvement of liver function. Supported by grants APVV 15-0228; VEGA 2/0161/16

Keywords: obesity, weight loss, diet lipids, blood pressure, liver enzymes

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Authors: Zamira Sattinova, Tassybek Bekenov

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The article is devoted to modeling the technology of hot casting of beryllium oxide ceramics. The stages of ultrasonic activation of beryllium oxide slurry in the plant vessel to improve the rheological property, hot casting in the moulding cavity with cooling and solidification of the casting are described. Thermoplastic slurry (hereinafter referred to as slurry) shows the rheology of a non-Newtonian fluid with yield and plastic viscosity. Cooling-solidification of the slurry in the forming cavity occurs in the liquid, taking into account crystallization and solid state. In this work is the method of calculation of hot casting of the slurry using the method of effective molecular viscosity of viscoplastic fluid. It is shown that the slurry near the cooled wall is in a state of crystallization and plasticity, and the rest may still be in the liquid phase. Nonuniform distribution of temperature, density and concentration of kinetically free binder takes place along the cavity section. This leads to compensation of shrinkage by the influx of slurry from the liquid into the crystallization zones and plasticity of the castings. In the plasticity zone, the shrinkage determined by the concentration of kinetically free binder is compensated under the action of the pressure gradient. The solidification mechanism, as well as the mechanical behavior of the casting mass during casting, the rheological and thermophysical properties of the thermoplastic BeO slurry due to ultrasound exposure have not been well studied. Nevertheless, experimental data allow us to conclude that the effect of ultrasonic vibrations on the slurry mass leads to it: a change in structure, an increase in technological properties, a decrease in heterogeneity and a change in rheological properties. In the course of experiments, the effect of ultrasonic treatment and its duration on the change in viscosity and ultimate shear stress of the slurry depending on temperature (55-75℃) and the mass fraction of the binder (10 - 11.7%) have been studied. At the same time, changes in these properties before and after ultrasound exposure have been analyzed, as well as the nature of the flow in the system under study. The experience of operating the unit with ultrasonic impact has shown that at the same time, the casting capacity of the slurry increases by an average of 15%, and the viscosity decreases by more than half. Experimental study of physicochemical properties and phase change with simultaneous consideration of all factors affecting the quality of products in the process of continuous casting is labor-intensive. Therefore, an effective way to control the physical processes occurring in the formation of articles with predetermined properties and shapes is to simulate the process and determine its basic characteristics. The results of the calculations show the whole stage of hot casting of beryllium oxide slurry, taking into account the change in its state of aggregation. Ultrasonic treatment improves rheological properties and increases the fluidity of the slurry in the forming cavity. Calculations show the influence of velocity, temperature factors and structural data of the cavity on the cooling-solidification process of the casting. In the calculations, conditions for molding with shrinkage of the slurry by hot casting have been found, which makes it possible to obtain a solidifying product with a uniform beryllium oxide structure at the outlet of the cavity.

Keywords: hot casting, thermoplastic slurry molding, shrinkage, beryllium oxide

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Authors: Gabriel Sunday Ayayia

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Food waste remains a critical global challenge with significant environmental, economic, and ethical implications. In an era where food waste and food insecurity coexist, innovative technology-driven solutions have emerged, aiming to bridge the gap between surplus food and those in need. Simultaneously, disparities in food access persist, exacerbating issues of hunger and malnutrition. Emerging food-sharing apps offer a promising avenue to mitigate these problems but require further examination within the context of the Ubuntu sharing economy. This study seeks to understand the impact of food-sharing apps, guided by the principles of Ubuntu, on reducing food waste and enhancing food access. The study examines how specific food-sharing apps within the Ubuntu sharing economy could contribute to fostering community resilience and reducing food waste. Ubuntu underscores the idea that we are all responsible for the well-being of our community members. In the context of food waste, this means that individuals and businesses have a collective responsibility to ensure that surplus food is shared rather than wasted. Food-sharing apps align with this principle by facilitating the sharing of excess food with those in need, transforming waste into a communal resource. This research employs a mixed-methods approach of both quantitative analysis and qualitative inquiry. Large-scale surveys will be conducted to assess user behavior, attitudes, and experiences with food-sharing apps, focusing on the frequency of use, motivations, and perceived impacts. Qualitative interviews with app users, community organizers, and stakeholders will explore the Ubuntu-inspired aspects of food-sharing apps and their influence on reducing food waste and improving food access. Quantitative data will be analyzed using statistical techniques, while qualitative data will undergo thematic analysis to identify key patterns and insights. This research addresses a critical gap in the literature by examining the role of food-sharing apps in reducing food waste and enhancing food access, particularly within the Ubuntu sharing economy framework. Findings will offer valuable insights for policymakers, technology developers, and communities seeking to leverage technology to create a more just and sustainable food system.

Keywords: sharing economy, food waste reduction, technology, community- based approach

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Authors: Simone F. Medeiros, Jessica M. Fonseca, Gizelda M. Alves, Danilo M. Santos, Sérgio P. Campana-Filho, Amilton M. Santos

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Stimuli responsive and biocompatible hydrogel nanoparticles have gained special attention as systems for potential applications in controlled release of drugs to improve their therapeutic efficacy while minimizing side effects. In this work, novel solid dispersions based on thermo- and pH-responsive poly(N-vinylcaprolactam-co-itaconic acid-co-ethylene- glycol dimethacrylate) hydrogel nanoparticles embedded in chitosan matrices were prepared via spray drying for controlled release of ketoprofen. Firstly, the hydrogel nanoparticles containing ketoprofen were prepared via precipitation polymerization and their stimuli-responsive behavior, thermal properties, chemical composition, encapsulation efficiency and morphology were characterized. Then, hydrogel nanoparticles with different particles size were embedded into chitosan matrices via spray-drying. Scanning electron microscopy (SEM) analyses were performed to investigate the particles size, dispersity and morphology. Finally, ketoprofen release profiles were studied as a function of pH and temperature. Chitosan/poly(NVCL-co-IA-co-EGDMA)-ketoprofen microparticles presented spherical shape, rough surface and pronounced agglomeration, indicating that hydrogels nanoparticles loaded with ketoprofen modified the surface of chitosan matrix. The maximum encapsulation efficiency of ketoprofen into hydrogel nanoparticles was 57.8% and the electrostatic interactions between amino groups from chitosan and carboxylic groups from hydrogel nanoparticles were able to control ketoprofen release. The hydrogel nanoparticles themselves were capable to retard the release of ketoprofen-loaded until 48h of in vitro release tests, while their incorporation into chitosan matrix achieved a maximum percentage of drug release of 45%, using a mass ratio of chitosan: poly(NVCL-co-IA-co-EGDMA equal to 10:7, and 69%, using a mass ratio of chitosan: poly(NVCL-co-IA-co-EGDMA equal to 5:2.

Keywords: hydrogel nanoparticles, poly(N-vinylcaprolactam-co-itaconic acid-co-ethylene- glycol dimethacrylate), chitosan, ketoprofen, spray-drying

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Authors: María Graciela Aguayo, Laura Reyes, Claudia Oviedo, José Navarrete, Liset Gómez, Hugo Torres

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Most wood species used in construction deteriorate when exposed to environmental conditions that favor wood-degrading organisms’ growth. Therefore, chemical protection by impregnation allows more efficient use of forest resources extending the wood useful life. A wood protection treatment which has attracted considerable interest in the scientific community during the last decade is wood impregnation with nano compounds. Radiata pine is the main wood species used in the Chilean construction industry, with total availability of 8 million m³ sawn timber. According to the requirements of the American Wood Protection Association (AWPA) and the Chilean Standards (NCh) radiata pine timber used in construction must be protected due to its low natural durability. In this work, the impregnation with copper nanoparticles (CuNP) was studied in terms of penetration and its protective effect against wood rot fungi. Two concentrations: 1 and 3 g/L of NPCu were applied by impregnation on radiata pine sapwood. Test penetration under AWPA A3-91 standard was carried out, and wood decay tests were performed according to EN 113, with slight modifications. The results of penetration for 1 g/L CuNP showed an irregular total penetration, and the samples impregnated with 3 g/L showed a total penetration with uniform concentration (blue color in all cross sections). The impregnation wood mass losses due to fungal exposure were significantly reduced, regardless of the concentration of the solution or the fungus. In impregnated wood samples, exposure to G. trabeum resulted ML values of 2.70% and 1.19% for 1 g/L and 3 g/L CuNP, respectively, and exposure to P. placenta resulted in 4.02% and 0.70%-ML values for 1 g/L and 3 g/L CuNP, respectively. In this study, the penetration analysis confirmed a uniform distribution inside the wood, and both concentrations were effective against the tested fungi, giving mass loss values lower than 5%. Therefore, future research in wood preservatives should focus on new nanomaterials that are more efficient and environmentally friendly. Acknowledgments: CONICYT FONDEF IDeA I+D 2019, grant number ID19I10122.

Keywords: copper nanoparticles, fungal degradation, radiata pine wood, wood preservation

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Authors: Richa Dhingra, Monika, Manav Malhotra, Tilak Raj Bhardwaj, Neelima Dhingra

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5-Alpha-reductases (5AR), a membrane bound, NADPH dependent enzyme and convert male hormone testosterone (T) into more potent androgen dihydrotestosterone (DHT). DHT is the required for the development and function of male sex organs, but its overproduction has been found to be associated with physiological conditions like Benign Prostatic Hyperplasia (BPH). Thus the inhibition of 5ARs could be a key target for the treatment of BPH. In present study, 2D and 3D Quantitative Structure Activity Relationship (QSAR) pharmacophore models have been generated for 5AR based on known inhibitory concentration (IC₅₀) values with extensive validations. The four featured 2D pharmacophore based PLS model correlated the topological interactions (–OH group connected with one single bond) (SsOHE-index); semi-empirical (Quadrupole2) and physicochemical descriptors (Mol. wt, Bromines Count, Chlorines Count) with 5AR inhibitory activity, and has the highest correlation coefficient (r² = 0.98, q² =0.84; F = 57.87, pred r² = 0.88). Internal and external validation was carried out using test and proposed set of compounds. The contribution plot of electrostatic field effects and steric interactions generated by 3D-QSAR showed interesting results in terms of internal and external predictability. The well validated 2D Partial Least Squares (PLS) and 3D k-nearest neighbour (kNN) models were used to search novel 5AR inhibitors with different chemical scaffold. To gain more insights into the molecular mechanism of action of these steroidal derivatives, molecular docking and in silico absorption, distribution, metabolism, and excretion (ADME) studies were also performed. Studies have revealed the hydrophobic and hydrogen bonding of the ligand with residues Alanine (ALA) 63A, Threonine (THR) 60A, and Arginine (ARG) 456A of 4AT0 protein at the hinge region. The results of QSAR, molecular docking, in silico ADME studies provide guideline and mechanistic scope for the identification of more potent 5-Alpha-reductase inhibitors (5ARI).

Keywords: 5α-reductase inhibitor, benign prostatic hyperplasia, ligands, molecular docking, QSAR

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