bluuebunny/crossref_metadata_2025 huggingface dataset:
Generalized Thermoelastic Interaction in a Half-Space under a Nonlocal Thermoelastic Model
Authors: Abbas Ibrahim , Hobiny Aatef , Vlase Sorin , Marin Marin
Published: June 2022

In the current article, the nonlocal thermoelastic theory is used to discuss the wave propagation in unbounded thermoelastic materials. Due to the inclusion of relaxation time in thermal conduction formulation and the equations of motion, this model was developed using Lord and Shulman’s generalized thermoelastic model. The theory of the nonlocal continuum proposed by Eringen is used to obtain this model. The integral transforms of the Laplace transform methods used to generate an analytical solution for physical variables are utilized to produce the analytical solutions for the thermal stress, displacement, and temperature distribution. The effects of nonlocal parameters and relaxation time on the wave propagation distributions of physical fields for material are visually shown and explored.
Thermodynamic Modelling of Transcriptional Control: A Sensitivity Analysis
Authors: Cambón Manuel , Sánchez Óscar
Published: June 2022

Modelling is a tool used to decipher the biochemical mechanisms involved in transcriptional control. Experimental evidence in genetics is usually supported by theoretical models in order to evaluate the effects of all the possible interactions that can occur in these complicated processes. Models derived from the thermodynamic method are critical in this labour because they are able to take into account multiple mechanisms operating simultaneously at the molecular micro-scale and relate them to transcriptional initiation at the tissular macro-scale. This work is devoted to adapting computational techniques to this context in order to theoretically evaluate the role played by several biochemical mechanisms. The interest of this theoretical analysis relies on the fact that it can be contrasted against those biological experiments where the response to perturbations in the transcriptional machinery environment is evaluated in terms of genetically activated/repressed regions. The theoretical reproduction of these experiments leads to a sensitivity analysis whose results are expressed in terms of the elasticity of a threshold function determining those activated/repressed regions. The study of this elasticity function in thermodynamic models already proposed in the literature reveals that certain modelling approaches can alter the balance between the biochemical mechanisms considered, and this can cause false/misleading outcomes. The reevaluation of classical thermodynamic models gives us a more accurate and complete picture of the interactions involved in gene regulation and transcriptional control, which enables more specific predictions. This sensitivity approach provides a definite advantage in the interpretation of a wide range of genetic experimental results.
Stochastic Fractal Search Algorithm Improved with Opposition-Based Learning for Solving the Substitution Box Design Problem
Authors: Gonzalez Francisco , Soto Ricardo , Crawford Broderick
Published: June 2022

The main component of a cryptographic system that allows us to ensure its strength against attacks, is the substitution box. The strength of this component can be validated by various metrics, one of them being the nonlinearity. To this end, it is essential to develop a design for substitution boxes that allows us to guarantee compliance with this metric. In this work, we implemented a hybrid between the stochastic fractal search algorithm in conjunction with opposition-based learning. This design is supported by sequential model algorithm configuration for the proper parameters configuration. We obtained substitution boxes of high nonlinearity in comparison with other works based on metaheuristics and chaotic schemes. The proposed substitution box is evaluated using bijectivity, the strict avalanche criterion, nonlinearity, linear probability, differential probability and bit-independence criterion, which demonstrate the excellent performance of the proposed approach.
A Survey on Characterizing Trees Using Domination Number
Authors: Manimuthu Yamuna , Kumarasamy Karthika
Published: June 2022

Ever since the discovery of domination numbers by Claude Berge in the year 1958, graph domination has become an important domain in graph theory that has strengthened itself as a theory and has extended its contributions to various applications. Tree characterization is an important problem in graph domination. This survey focuses on presenting a collection of results on characterizing trees using domination number.
A Variable Neighborhood Search Approach for the Dynamic Single Row Facility Layout Problem
Authors: Palubeckis Gintaras , Ostreika Armantas , Platužienė Jūratė
Published: June 2022

The dynamic single row facility layout problem (DSRFLP) is defined as the problem of arranging facilities along a straight line during a multi-period planning horizon with the objective of minimizing the sum of the material handling and rearrangement costs. The material handling cost is the sum of the products of the flow costs and center-to-center distances between facilities. In this paper, we focus on metaheuristic algorithms for this problem. The main contributions of the paper are three-fold. First, a variable neighborhood search (VNS) algorithm for the DSRFLP is proposed. The main version of VNS uses an innovative strategy to start the search from a solution obtained by constructing an instance of the single row facility layout problem (SRFLP) from a given instance of the DSRFLP and applying a heuristic algorithm for the former problem. Second, a fast local search (LS) procedure is developed. The innovations of this procedure are two-fold: (i) the fast insertion and swap neighborhood exploration techniques are adapted for the case of the dynamic version of the SRFLP; and (ii) to reduce the computational time, the swap operation is restricted on pairs of facilities of equal lengths. Provided the number of planning periods is a constant, the neighborhood exploration procedures for n facilities have only O(n2) time complexity. The superiority of these procedures over traditional LS techniques is also shown by performing numerical tests. Third, computational experiments on DSRFLP instances with up to 200 facilities and three or five planning periods are carried out to validate the effectiveness of the VNS approach. The proposed VNS heuristic is compared with the simulated annealing (SA) method which is the state of the art algorithm for the DSRFLP. Experiments show that VNS outperforms SA by a significant margin.
A Robust Single-Machine Scheduling Problem with Two Job Parameter Scenarios
Authors: Xuan Gang , Lin Win-Chin , Cheng Shuenn-Ren , Shen Wei-Lun , Pan Po-An , Kuo Chih-Ling , Wu Chin-Chia
Published: June 2022

In many real-world environments, machine breakdowns or worker performance instabilities cause uncertainty in job processing times, while working environment changes or transportation delays will postpone finished production for customers. The factors that impact the task processing times and/or deadlines vary. In view of the uncertainty, job processing times and/or job due dates cannot be fixed numbers. Inspired by this fact, we introduce a scenario-dependent processing time and due date concept into a single-machine environment. The measurement minimizes the total job tardiness in the worst case. The same problem without the presence of processing time uncertainty has been an NP-hard problem. First, to solve this difficult model, an exact method, including a lower bound and some dominance properties, is proposed. Next, three scenario-dependent heuristic algorithms are proposed. Additionally, a population-based iterated greedy algorithm is proposed in the hope of increasing the diversity of the solutions. The results of all related algorithms are determined and compared using the appropriate statistical tools.
Lyapunov-Based Controller Using Nonlinear Observer for Planar Motors
Authors: Su Khac Huan , Yim Jaeyun , Kim Wonhee , Lee Youngwoo
Published: June 2022

In general, it is not easy work to design controllers and observers for high-order nonlinear systems. Planar motors that are applied to semiconductor wafer-stage processes have 14th-order nonlinear dynamics and require high resolution for position tracking. Thus, many sensors are required to achieve enhanced tracking performance because there are many state variables. To handle these problems, we developed a Lyapunov-based controller to improve the position tracking performance. Consequently, a nonlinear observer (NOB) was also developed to estimate all of the state variables including the position, the velocity, and the phase current using only position feedback. The closed-loop stability is proved through Lyapunov theory and the input-to-state stability (ISS) property. The proposed method was evaluated based on the simulation results and compared with the conventional proportional–integral–derivative (PID) control method to show the improvement in the position tracking performance.
Algebraic Hyperstructure of Multi-Fuzzy Soft Sets Related to Polygroups
Authors: Kazancı Osman , Hoskova-Mayerova Sarka , Davvaz Bijan
Published: June 2022

The combination of two elements in a group structure is an element, while, in a hypergroup, the combination of two elements is a non-empty set. The use of hypergroups appears mainly in certain subclasses. For instance, polygroups, which are a special subcategory of hypergroups, are used in many branches of mathematics and basic sciences. On the other hand, in a multi-fuzzy set, an element of a universal set may occur more than once with possibly the same or different membership values. A soft set over a universal set is a mapping from parameters to the family of subsets of the universal set. If we substitute the set of all fuzzy subsets of the universal set instead of crisp subsets, then we obtain fuzzy soft sets. Similarly, multi-fuzzy soft sets can be obtained. In this paper, we combine the multi-fuzzy soft set and polygroup structure, from which we obtain a new soft structure called the multi-fuzzy soft polygroup. We analyze the relation between multi-fuzzy soft sets and polygroups. Some algebraic properties of fuzzy soft polygroups and soft polygroups are extended to multi-fuzzy soft polygroups. Some new operations on a multi-fuzzy soft set are defined. In addition to this, we investigate normal multi-fuzzy soft polygroups and present some of their algebraic properties.
Hybridization of Manta-Ray Foraging Optimization Algorithm with Pseudo Parameter-Based Genetic Algorithm for Dealing Optimization Problems and Unit Commitment Problem
Authors: El-Shorbagy Mohammed A. , Omar Hala A. , Fetouh Tamer
Published: June 2022

The manta ray foraging optimization algorithm (MRFO) is one of the promised meta-heuristic optimization algorithms. However, it can stick to a local minimum, consuming iterations without reaching the optimum solution. So, this paper proposes a hybridization between MRFO, and the genetic algorithm (GA) based on a pseudo parameter; where the GA can help MRFO to escape from falling into the local minimum. It is called a pseudo genetic algorithm with manta-ray foraging optimization (PGA-MRFO). The proposed algorithm is not a classical hybridization between MRFO and GA, wherein the classical hybridization consumes time in the search process as each algorithm is applied to all system variables. In addition, the classical hybridization results in an extended search algorithm, especially in systems with many variables. The PGA-MRFO hybridizes the pseudo-parameter-based GA and the MRFO algorithm to produce a more efficient algorithm that combines the advantages of both algorithms without getting stuck in a local minimum or taking a long time in the calculations. The pseudo parameter enables the GA to be applied to a specific number of variables and not to all system variables leading to reduce the computation time and burden. Also, the proposed algorithm used an approximation for the gradient of the objective function, which leads to dispensing derivatives calculations. Besides, PGA-MRFO depends on the pseudo inverse of non-square matrices, which saves calculations time; where the dependence on the pseudo inverse gives the algorithm more flexibility to deal with square and non-square systems. The proposed algorithm will be tested on the test functions that the main MRFO failed to find their optimum solution to prove its capability and efficiency. In addition, it will be applied to solve the unit commitment (UC) problem as one of the vital power system problems to show the validity of the proposed algorithm in practical applications. Finally, several analyses will be applied to the proposed algorithm to illustrate its effectiveness and reliability.
Who Is the Most Effective Country in Anti-Corruption? From the Perspective of Open Government Data and Gross Domestic Product
Authors: Shih Po-Yuan , Cheng Cheng-Ping , Shih Dong-Her , Wu Ting-Wei , Yen David C.
Published: June 2022

Corruption represents the misuse of public power by government departments for personal gain, hindering a country’s economic growth. Corruption cannot be eliminated by implementing the national democratic system, and mature democratic countries also exist with varying degrees of corruption. Corruption affects people’s trust in the public sector and the country’s economic development. Open government data can help people understand the governance performance of the government to reduce corruption in the public sector. Citizens can use open government data to generate innovative applications and economic value. This study uses a two-stage data envelopment analysis method to assess the anti-corruption efficiency of 21 countries from 2013 to 2017 through open government data, the corruption perception index, and GDP data. Then, the efficiency analyzed is introduced into the BCG (Boston Consulting Group) matrix to observe the distribution of these 21 countries. Analyzing the results showed that Uruguay and Costa Rica in Central and South America are the two most influential countries in fighting corruption. Turkey is at the bottom in the evaluation of anti-corruption efficiency. In addition, discussions of the included countries for their possible improvement in anti-corruption are also provided by using the association rule’s analysis. The study results will provide a reference for governments to effectively carry out anti-corruption work in the future.
Forecasting Selected Colombian Shares Using a Hybrid ARIMA-SVR Model
Authors: Rubio Lihki , Alba Keyla
Published: June 2022

Forecasting future values of Colombian companies traded on the New York Stock Exchange is a daily challenge for investors, due to these stocks’ high volatility. There are several forecasting models for forecasting time series data, such as the autoregressive integrated moving average (ARIMA) model, which has been considered the most-used regression model in time series prediction for the last four decades, although the ARIMA model cannot estimate non-linear regression behavior caused by high volatility in the time series. In addition, the support vector regression (SVR) model is a pioneering machine learning approach for solving nonlinear regression estimation procedures. For this reason, this paper proposes using a hybrid model benefiting from ARIMA and support vector regression (SVR) models to forecast daily and cumulative returns of selected Colombian companies. For testing purposes, close prices of Bancolombia, Ecopetrol, Tecnoglass, and Grupo Aval were used; these are relevant Colombian organizations quoted on the New York Stock Exchange (NYSE).
Sesquiterpenoids from the Mangrove-Derived Aspergillus ustus 094102
Authors: Gui Pengyan , Fan Jie , Zhu Tonghan , Fu Peng , Hong Kui , Zhu Weiming
Published: June 2022

Four new drimane sesquiterpenoids (1–4) and three known ones (5–7) were isolated from the fermentation broth of the mangrove-derived Aspergillus ustus 094102. Compound 5 was further resolved as four purified compounds 5a–5d. By means of extensive spectroscopic and ECD analysis as well as the chemical transformation, their structures were identified as (2R,3R,5S,9R,10S)-2,3,9,11-tetrahydroxydrim-7-en-6-one (ustusol F, 1), (2R,3R,5R,9S,10R)-2,3,11-trihydroxydrim-7-en-6-one (9-deoxyustusol F, 2), (3S,5R,9R,10R)-3,11,12-trihydroxydrim-7-en-6-one (ustusol G, 3), (5S,6R,9S,10S, 11R,2′E,4′E)-(11-dideoxy-11-hydroxystrobilactone A-6-yl)-5-carboxypenta-2,4-dienoate (ustusolate H, 4), ((5S,6R,9S,10S)-strobilactone A-6-yl) (2E,4E)-6,7-dihydroxyocta-2,4-dienoate (ustusolate I, 5), (2′E,4′E;6′,7′-erythro)-ustusolate I (5a) and (2′E,4′E;ent-6′,7′-erythro)-ustusolate I (5b), (2′E,4′E,6′R,7′R)-ustusolate I (5c) and (2′E,4′E,6′S,7′S)-ustusolate I (5d), (5S,6R,9S,10S,2′E,4′E)-(strobilactone A-6-yl)-5-carboxypenta-2,4-dienoate (ustusolate J, 6), and (2S,5S,9R,10S)-2,9,11-trihydroxydrim-7-en-6-one (ustusol B, 7), respectively. Compound 5 showed antiproliferation against the human tumor cells CAL-62 and MG-63 with the IC50 values of 16.3 and 10.1 µM, respectively.
Future Acceptability of Respiratory Virus Infection Control Interventions in General Population to Prevent Respiratory Infections
Authors: Alqahtani Jaber S. , Aldhahir Abdulelah M. , AlRabeeah Saad M. , Alsenani Lujain B. , Alsharif Haifa M. , Alshehri Amani Y. , Alenazi Mayadah M. , Alnasser Musallam , Alqahtani Ahmed S. , AlDraiwiesh Ibrahim A. , Alghamdi Saeed M. , Siraj Rayan A. , Alqahtani Hussain S. , Sreedharan Jithin K. , Alqahtani Abdullah S. , Alzahrani Eidan M.
Published: June 2022

Background and Objectives: In both pandemic and non-pandemic situations, nonpharmaceutical public health measures may offer easy, low-cost, and effective means of reducing the spread and impact of acute respiratory infections. It is unknown whether such measures would be acceptable to the Saudi community beyond the current pandemic. Materials and Methods: A validated survey was used to test community acceptance of the measures. Respondents were asked which infection control practices they planned to maintain and which they believed should be policies for the community as a whole after the COVID-19 pandemic has subsided. Results: The survey was completed by 2057 people (95% completion rate), 1486 (72%) of whom were female, 259 (12.5%) of whom were current smokers, and 72 (3.5%) of whom had chronic lung disease. The most prevalent age groups were 18–30 years (933; 45.4%) and 31–40 years (483; 23.5%), with 641 individuals over 40 years old. Of the responses, 93% indicated that they would continue washing their hands more often; 92% wanted both clinicians and patients to wear masks in hospitals; 86% would continue avoiding smoking in indoor and outdoor areas; 73% would continue wearing a face covering on public transportation; 70% indicated that they would continue wearing a face covering in indoor public places. Regarding the respiratory virus infection control measures, 85% (11/13) received significant support (≥70% acceptability level) for continuation as policies in the future. Wearing face coverings outdoors and social distancing outdoors received little support (45% and 66%, respectively). Of the respiratory virus infection control measures, 54% received less support from current smokers than non-smokers (acceptability level < 70%). People with chronic respiratory disease supported 77% of the measures being regarded as policies in the future. Conclusion: The Saudi community supports nonpharmacological respiratory infection control measures that reduce the likelihood of infection. Public health campaigns should target smokers to increase awareness of the importance of these measures in lowering infections. Based on the findings of this study, nonpharmacological treatments should be presented and included in future recommendations for both the public and patients diagnosed with chronic respiratory diseases.
Effect of Flux Ratio on Droplet Transfer Behavior in Metal-Cored Arc Welding
Authors: Trinh Ngoc Quang , Tashiro Shinichi , Suga Tetsuo , Kakizaki Tomonori , Yamazaki Kei , Morimoto Tomokazu , Shimizu Hiroyuki , Lersvanichkool Ackadech , Bui Hanh Van , Tanaka Manabu
Published: June 2022

The effect of flux ratio on metal transfer behavior during metal-cored arc welding was elucidated through investigation using a standard solid wire and three metal-cored wires with flux mass ratios of (2-2) 10%, 15%, and 20%. Investigation was performed using a shadowgraph technique based on images recorded with a high-speed camera equipped with back-laser illumination. We observed that the droplet transfer frequency increased with both the welding current and flux ratio, with the effect of flux ratio being more dominant at low currents. We surmise that this is because the wire sheath area decreases as the flux ratio is increased. Hence, when the welding current is the same, a reduction in the sheath area (i.e., an increase in flux content) leads to an increase in the current density in the sheath, which enlarges the electromagnetic force at the tip of the wire and aids droplet detachment. Conversely, Joule heating is higher at high welding currents than at low currents. This increased temperature shortens the flux column inside the wire, such that the current flow into the molten droplets is more uniform. Hence, the droplet transfer frequency does not increase significantly if the flux ratio is increased in the high current range.
Potential Predictive Value of Serum Pentraxin 3 and Paraoxonase 1 for Cardiometabolic Disorders Development in Patients with Psoriasis—Preliminary Data
Authors: Baran Anna , Stepaniuk Anna , Kiluk Paulina , Kaminski Tomasz W. , Maciaszek Magdalena , Flisiak Iwona
Published: June 2022

Psoriasis is a systemic disease that is linked to cardiometabolic complications. Paraoxonase 1 (PON1) exerts anti-atherogenic properties. Pentraxin 3 (PTX3) is related to heart failure and atherosclerosis. We aimed to evaluate the protein levels in psoriatic patients and explore possible relations with disease activity, metaflammation parameters and systemic treatment. Thirty-three patients with plaque-type psoriasis and eleven healthy controls were enrolled in the study. Blood samples were collected before and after three months of therapy with acitretin or methotrexate. Serum proteins levels were evaluated using Bio-Plex 200 System. The mean serum pentraxin 3 level was significantly higher in patients with psoriasis, compared to controls (p < 0.01). Significant negative correlations between PTX3 with triglycerides in overweight patients, with glucose, cholesterol and triglycerides in obese patients, and with cholesterol and triglycerides in severe psoriatics were noted (all p < 0.05). After the treatment, PTX3 significantly decreased (p < 0.05). The mean serum PON1 in psoriatic patients did not differ, compared to the controls (p > 0.05). In psoriatics of normal weight, PON1 correlated negatively with liver enzymes activity (p < 0.05). PTX3 might exert a protective role in terms of cardiometabolic disorders development, especially in overweight and obese or most severe psoriatics. PON1 could serve as an indicator of the liver disorders in psoriasis.
Novel Unspecific Peroxygenase from Truncatella angustata Catalyzes the Synthesis of Bioactive Lipid Mediators
Authors: König Rosalie , Kiebist Jan , Kalmbach Johannes , Herzog Robert , Schmidtke Kai-Uwe , Kellner Harald , Ullrich René , Jehmlich Nico , Hofrichter Martin , Scheibner Katrin
Published: June 2022

Lipid mediators, such as epoxidized or hydroxylated eicosanoids (EETs, HETEs) of arachidonic acid (AA), are important signaling molecules and play diverse roles at different physiological and pathophysiological levels. The EETs and HETEs formed by the cytochrome P450 enzymes are still not fully explored, but show interesting anti-inflammatory properties, which make them attractive as potential therapeutic target or even as therapeutic agents. Conventional methods of chemical synthesis require several steps and complex separation techniques and lead only to low yields. Using the newly discovered unspecific peroxygenase TanUPO from the ascomycetous fungus Truncatella angustata, 90% regioselective conversion of AA to 14,15-EET could be achieved. Selective conversion of AA to 18-HETE, 19-HETE as well as to 11,12-EET and 14,15-EET was also demonstrated with known peroxygenases, i.e., AaeUPO, CraUPO, MroUPO, MweUPO and CglUPO. The metabolites were confirmed by HPLC-ELSD, MS1 and MS2 spectrometry as well as by comparing their analytical data with authentic standards. Protein structure simulations of TanUPO provided insights into its substrate access channel and give an explanation for the selective oxyfunctionalization of AA. The present study expands the scope of UPOs as they can now be used for selective syntheses of AA metabolites that serve as reference material for diagnostics, for structure-function elucidation as well as for therapeutic and pharmacological purposes.
The Use of Artificial Sputum Media to Enhance Investigation and Subsequent Treatment of Cystic Fibrosis Bacterial Infections
Authors: Aiyer Aditi , Manos Jim
Published: June 2022

In cystic fibrosis (CF), mutations in the CF transmembrane conductance regulator protein reduce ionic exchange in the lung, resulting in thicker mucus, which impairs mucociliary function, airway inflammation and infection. The mucosal and nutritional environment of the CF lung is inadequately mimicked by commercially available growth media, as it lacks key components involved in microbial pathogenesis. Defining the nutritional composition of CF sputum has been a long-term goal of in vitro research into CF infections to better elucidate bacterial growth and infection pathways. This narrative review highlights the development of artificial sputum medium, from a viable in vitro method for understanding bacterial mechanisms utilised in CF lung, to uses in the development of antimicrobial treatment regimens and examination of interactions at the epithelial cell surface and interior by the addition of host cell layers. The authors collated publications based on a PubMed search using the key words: “artificial sputum media” and “cystic fibrosis”. The earliest iteration of artificial sputum media were developed in 1997. Formulations since then have been based either on published data or chemically derived from extracted sputum. Formulations contain combinations of mucin, extracellular DNA, iron, amino acids, and lipids. A valuable advantage of artificial sputum media is the ability to standardise media composition according to experimental requirements.
Molecular Evolution of Far-Red Light-Acclimated Photosystem II
Authors: Gisriel Christopher J. , Cardona Tanai , Bryant Donald A. , Brudvig Gary W.
Published: June 2022

Cyanobacteria are major contributors to global carbon fixation and primarily use visible light (400−700 nm) to drive oxygenic photosynthesis. When shifted into environments where visible light is attenuated, a small, but highly diverse and widespread number of cyanobacteria can express modified pigments and paralogous versions of photosystem subunits and phycobiliproteins that confer far-red light (FRL) absorbance (700−800 nm), a process termed far-red light photoacclimation, or FaRLiP. During FaRLiP, alternate photosystem II (PSII) subunits enable the complex to bind chlorophylls d and f, which absorb at lower energy than chlorophyll a but still support water oxidation. How the FaRLiP response arose remains poorly studied. Here, we report ancestral sequence reconstruction and structure-based molecular evolutionary studies of the FRL-specific subunits of FRL-PSII. We show that the duplications leading to the origin of two PsbA (D1) paralogs required to make chlorophyll f and to bind chlorophyll d in water-splitting FRL-PSII are likely the first to have occurred prior to the diversification of extant cyanobacteria. These duplications were followed by those leading to alternative PsbC (CP43) and PsbD (D2) subunits, occurring early during the diversification of cyanobacteria, and culminating with those leading to PsbB (CP47) and PsbH paralogs coincident with the radiation of the major groups. We show that the origin of FRL-PSII required the accumulation of a relatively small number of amino acid changes and that the ancestral FRL-PSII likely contained a chlorophyll d molecule in the electron transfer chain, two chlorophyll f molecules in the antenna subunits at equivalent positions, and three chlorophyll a molecules whose site energies were altered. The results suggest a minimal model for engineering far-red light absorbance into plant PSII for biotechnological applications.
Transcriptional Profiling of Leishmania infantum Infected Dendritic Cells: Insights into the Role of Immunometabolism in Host-Parasite Interaction
Authors: Margaroni Maritsa , Agallou Maria , Vasilakaki Athina , Karagkouni Dimitra , Skoufos Giorgos , Hatzigeorgiou Artemis G. , Karagouni Evdokia
Published: June 2022

Leishmania parasites are capable of effectively invading dendritic cells (DCs), a cell population orchestrating immune responses against several diseases, including leishmaniasis, by bridging innate and adaptive immunity. Leishmania on the other hand has evolved various mechanisms to subvert DCs activation and establish infection. Thus, the transcriptional profile of DCs derived from bone marrow (BMDCs) that have been infected with Leishmania infantum parasite or of DCs exposed to chemically inactivated parasites was investigated via RNA sequencing, aiming to better understand the host–pathogen interplay. Flow cytometry analysis revealed that L. infantum actively inhibits maturation of not only infected but also bystander BMDCs. Analysis of double-sorted L. infantum infected BMDCs revealed significantly increased expression of genes mainly associated with metabolism and particularly glycolysis. Moreover, differentially expressed genes (DEGs) related to DC-T cell interactions were also found to be upregulated exclusively in infected BMDCs. On the contrary, transcriptome analysis of fixed parasites containing BMDCs indicated that energy production was mediated through TCA cycle and oxidative phosphorylation. In addition, DEGs related to differentiation of DCs leading to activation and differentiation of Th17 subpopulations were detected. These findings suggest an important role of metabolism on DCs-Leishmania interplay and eventually disease establishment.
Targeted Analysis of the Gut Microbiome for Diagnosis, Prognosis and Treatment Individualization in Pediatric Inflammatory Bowel Disease
Authors: Olbjørn Christine , Småstuen Milada Cvancarova , Moen Aina Elisabeth Fossum
Published: June 2022

We explored the fecal microbiota in pediatric patients <18 years of age with treatment-naïve IBD (80 Crohn’s disease (CD), 27 ulcerative colitis (UC)), in 50 non-IBD patients with gastrointestinal symptoms without inflammation and in 75 healthy children. Using a targeted qPCR approach, the quantities of more than 100 different bacterial species were measured. Results: The bacterial abundance was statistically significantly reduced in the IBD and non-IBD patients compared to the healthy children for several beneficial species. The CD patients had a lower abundance of Bifidobacterium species compared to the UC patients, and the IBD patients in need of biologic therapy had a lower abundance of butyrate producing bacteria. Based on the abundance of bacterial species at diagnosis, we constructed Diagnostic, Phenotype and Prognostic Indexes. Patients with a high Diagnostic Index had 2.5 times higher odds for having IBD than those with a lower index. The CD patients had a higher Phenotype Index than the UC patients. Patients with a high Prognostic Index had 2.1 higher odds for needing biologic therapy compared to those with a lower index. Conclusions: The fecal abundance of bacterial species can aid in diagnosing IBD, in distinguishing CD from UC and in identifying children with IBD in need of biologic therapy.
Microbial Genetics and Evolution
Authors: Del Duca Sara , Vassallo Alberto , Mengoni Alessio , Fani Renato
Published: June 2022

Although proto-evolutionary ideas date back to the time of the ancient Greeks, the idea that organisms evolve was not considered a basic element of scientific knowledge until Charles Darwin published his “On the Origin of Species” in 1859 [...]
Volatilomic Signatures of AGS and SNU-1 Gastric Cancer Cell Lines
Authors: Ślefarska-Wolak Daria , Heinzle Christine , Leiherer Andreas , Ager Clemens , Muendlein Axel , Mezmale Linda , Leja Marcis , Corvalan Alejandro H. , Drexel Heinz , Królicka Agnieszka , Shani Gidi , Mayhew Christopher A. , Haick Hossam , Mochalski Paweł
Published: June 2022

In vitro studies can help reveal the biochemical pathways underlying the origin of volatile indicators of numerous diseases. The key objective of this study is to identify the potential biomarkers of gastric cancer. For this purpose, the volatilomic signatures of two human gastric cancer cell lines, AGS (human gastric adenocarcinoma) and SNU-1 (human gastric carcinoma), and one normal gastric mucosa cell line (GES-1) were investigated. More specifically, gas chromatography mass spectrometry has been applied to pinpoint changes in cell metabolism triggered by cancer. In total, ten volatiles were found to be metabolized, and thirty-five were produced by cells under study. The volatiles consumed were mainly six aldehydes and two heterocyclics, whereas the volatiles released embraced twelve ketones, eight alcohols, six hydrocarbons, three esters, three ethers, and three aromatic compounds. The SNU-1 cell line was found to have significantly altered metabolism in comparison to normal GES-1 cells. This was manifested by the decreased production of alcohols and ketones and the upregulated emission of esters. The AGS cells exhibited the increased production of methyl ketones containing an odd number of carbons, namely 2-tridecanone, 2-pentadecanone, and 2-heptadecanone. This study provides evidence that the cancer state modifies the volatilome of human cells.
Design of SARS-CoV-2 Main Protease Inhibitors Using Artificial Intelligence and Molecular Dynamic Simulations
Authors: Elend Lars , Jacobsen Luise , Cofala Tim , Prellberg Jonas , Teusch Thomas , Kramer Oliver , Solov’yov Ilia A.
Published: June 2022

Drug design is a time-consuming and cumbersome process due to the vast search space of drug-like molecules and the difficulty of investigating atomic and electronic interactions. The present paper proposes a computational drug design workflow that combines artificial intelligence (AI) methods, i.e., an evolutionary algorithm and artificial neural network model, and molecular dynamics (MD) simulations to design and evaluate potential drug candidates. For the purpose of illustration, the proposed workflow was applied to design drug candidates against the main protease of severe acute respiratory syndrome coronavirus 2. From the ∼140,000 molecules designed using AI methods, MD analysis identified two molecules as potential drug candidates.
Exploring the Impact of the Linker Length on Heat Transport in Metal–Organic Frameworks
Authors: Wieser Sandro , Kamencek Tomas , Schmid Rochus , Bedoya-Martínez Natalia , Zojer Egbert
Published: June 2022

Metal–organic frameworks (MOFs) are a highly versatile group of porous materials suitable for a broad range of applications, which often crucially depend on the MOFs’ heat transport properties. Nevertheless, detailed relationships between the chemical structure of MOFs and their thermal conductivities are still largely missing. To lay the foundations for developing such relationships, we performed non-equilibrium molecular dynamics simulations to analyze heat transport in a selected set of materials. In particular, we focus on the impact of organic linkers, the inorganic nodes and the interfaces between them. To obtain reliable data, great care was taken to generate and thoroughly benchmark system-specific force fields building on ab-initio-based reference data. To systematically separate the different factors arising from the complex structures of MOF, we also studied a series of suitably designed model systems. Notably, besides the expected trend that longer linkers lead to a reduction in thermal conductivity due to an increase in porosity, they also cause an increase in the interface resistance between the different building blocks of the MOFs. This is relevant insofar as the interface resistance dominates the total thermal resistance of the MOF. Employing suitably designed model systems, it can be shown that this dominance of the interface resistance is not the consequence of the specific, potentially weak, chemical interactions between nodes and linkers. Rather, it is inherent to the framework structures of the MOFs. These findings improve our understanding of heat transport in MOFs and will help in tailoring the thermal conductivities of MOFs for specific applications.
Emerging Trends in the Remediation of Persistent Organic Pollutants Using Nanomaterials and Related Processes: A Review
Authors: Boulkhessaim Salim , Gacem Amel , Khan Samreen Heena , Amari Abdelfattah , Yadav Virendra Kumar , Harharah Hamed N. , Elkhaleefa Abubakr M. , Yadav Krishna Kumar , Rather Sami-ullah , Ahn Hyun-Jo , Jeon Byong-Hun
Published: June 2022

Persistent organic pollutants (POPs) have become a major global concern due to their large amount of utilization every year and their calcitrant nature. Due to their continuous utilization and calcitrant nature, it has led to several environmental hazards. The conventional approaches are expensive, less efficient, laborious, time-consuming, and expensive. Therefore, here in this review the authors suggest the shortcomings of conventional techniques by using nanoparticles and nanotechnology. Nanotechnology has shown immense potential for the remediation of such POPs within a short period of time with high efficiency. The present review highlights the use of nanoremediation technologies for the removal of POPs with a special focus on nanocatalysis, nanofiltration, and nanoadsorption processes. Nanoparticles such as clays, zinc oxide, iron oxide, aluminum oxide, and their composites have been used widely for the efficient remediation of POPs. Moreover, filtrations such as nanofiltration and ultrafiltration have also shown interest in the remediation of POPs from wastewater. From several pieces of literature, it has been found that nano-based techniques have shown complete removal of POPs from wastewater in comparison to conventional methods, but the cost is one of the major issues when it comes to nano- and ultrafiltration. Future research in nano-based techniques for POP remediation will solve the cost issue and will make it one of the most widely accepted and available techniques. Nano-based processes provide a sustainable solution to the problem of POPs.
Electrochemical Behavior of Nanoporous Gold/Polypyrrole Supercapacitor under Deformation
Authors: Li Jie , Li Liang-Yu , Jia Peng , Okulov Ilya V.
Published: June 2022

Due to the high demand of wearable electronics, flexible supercapacitors have been extensively developed in recent years. Yet, the effect of deformation in the interior electrode material suffered in practical applications on the performance received less attention. Here, we study the electrochemical behavior of macroscopic nanoporous gold/polypyrrole (NPG/PPy) in situ under compression deformation. Dealloying-driven NPG, a network constructed by bi-continuous nano-scaled ligaments and pores, can serve as a compression-tolerant substrate for PPy supercapacitor material. The electrochemical capacitance of NPG/PPy subjected to compression deformation is revealed to decrease at the scan rates and discharge current densities applied in this work. At the same time, the charge transfer resistance of NPG/PPy is found to increase. This electrochemical behavior is due to the locally reduced mass transport of electrolyte caused by the formation of new connections between the neighboring ligaments under the application of compression loads. The fundamental understanding of the effect of deformation on the performance of energy storage materials revealed in this study paves the way for their practical application in wearable devices.
Improving the Experience of Providing Care in Community-Based Pharmacies
Authors: Schommer Jon C. , Lee SuHak , Gaither Caroline A. , Alvarez Nancy A. , Shaughnessy April M.
Published: June 2022

This study applied a human factors and ergonomics approach to describe community-based pharmacy personnel perspectives regarding how work environment characteristics affect the ability to perform the duties necessary for optimal patient care and how contributors to stress affect the ability to ensure patient safety. Data were obtained from the 2021 APhA/NASPA National State-Based Pharmacy Workplace Survey, launched in the United States in April 2021. Promotion of the online survey to pharmacists and pharmacy technicians was accomplished through social media, email, and online periodicals. Responses continued to be received through the end of 2021. A data file containing 6973 responses was downloaded on 7 January 2022 for analysis. Qualitative thematic analysis was applied for developing operational definitions and coding guidelines for content analysis of the data. The patterns of responses for the dependent variables were compared among community-based practice setting types (chain, supermarket/mass merchandiser, and independent) and work positions (manager, staff pharmacist, technician/clerk, and owner). Chi-square analysis was used for determining statistically significant differences. The findings showed that personnel working in community-based pharmacies reported undesirable work environments and work stress that affected their ability to perform assigned duties for optimal patient care and ensure patient safety. Four work system elements were identified that were both facilitators and barriers to the ability to perform duties and ensure patient safety: (1) people, (2) tasks, (3) technology/tools, and (4) organizational context. Acknowledging local contexts of workplaces, giving adequate control, applying adaptive thinking, enhancing connectivity, building on existing mechanisms, and dynamic continuous learning are key elements for applying the HFE (human factors ergonomics) approach to improving the experience of providing care in community-based pharmacies.
Debenzylation of Benzyl-Protected Methylcellulose
Authors: Hashemi Payam , Wenderoth Saskia , Koschella Andreas , Heinze Thomas , Mischnick Petra
Published: June 2022

Methyl cellulose and its derivatives are widely used in the food industry, cosmetics, and as construction materials. The properties of methyl celluloses (MC) strongly depend on their degrees and positions of substitution. In order to generate MCs with uncommon blocky substitution, we apply fully protected O-benzyl-O-methyl celluloses (BnMC). Such complex polysaccharide derivatives could not be deprotected completely and without shift of the composition by methods usually applied to mono- and oligosaccharides. Therefore, a facile debenzylation method was developed based on photo-initiated free-radical bromination in the presence of hydrobromic acid scavengers followed by alkaline treatment. The reaction proceeds under homogeneous conditions and without the aid of any catalyst. There is no need for expensive equipment, materials, anhydrous reagents, or running the reaction under anhydrous conditions. Reaction parameters were investigated and optimized for successful debenzylation of completely protected BnMC with degrees of methyl substitution (DSMe) around 1.9 (and DSBn around 1.1). Side-product-free and almost complete debenzylation was achieved when 1,2-epoxybutane (0.5 eq./eq. N-bromosuccinimide) and 2,6-di-tert-butylpyridine (0.5 eq./eq. N-bromosuccinimide) were used in the reaction. Furthermore, ATR-IR and 1H NMR spectroscopy confirmed the successful removal of benzyl ether groups. The method was developed to monitor the transglycosylation reaction of the BnMC with permethylated cellulose, for which the deprotection of many small samples in parallel is required. This comprises the determination of the methyl pattern in the glucosyl units by gas-liquid chromatography (GLC), as well as oligosaccharide analysis by liquid chromatography mass spectrometry (LC-MS) after perdeuteromethylation and partial hydrolysis to determine the methyl pattern in the chains. The unavoidable partial chain degradation during debenzylation does not interfere with this analytical application, but, most importantly, the DS and the methyl pattern were almost congruent for the debenzylated product and the original MC, indicating the full success of this approach The presented method provides an unprecedented opportunity for high throughput and parallel debenzylation of complicated glucans, such as BnMC (as a model compound), for analytical purposes. For comparison, debenzylation using Na/NH3 was applied to BnMC and resulted in a completely debenzylated product with a remarkably high recovery yield of 99 mol% and is, thus, the method of choice for synthetic applications, e.g., for the transglycosylation product prepared under the selected conditions in a preparative scale.
Performance Improvement of H8 Transformerless Grid-Tied Inverter Using Model Predictive Control Considering a Weak Grid
Authors: Zaid Sherif A. , Albalawi Hani , AbdelMeguid Hossam , Alhmiedat Tareq A. , Bakeer Abualkasim
Published: June 2022

There is increasing utilization of photovoltaic (PV) grid-connected systems in modern power networks. Currently, PV grid-connected systems utilize transformerless inverters that have the advantages of being low cost, low weight, a small size, and highly efficient. Unfortunately, these inverters have an earth leakage current problem due to the absence of galvanic isolation. This phenomenon represents safety and electrical problems for those systems. Recently, the H8 transformerless inverter was introduced to eliminate the earth leakage current. The present study proposes improving the performance of an H8 transformerless inverter using model predictive control (MPC). The inverter was supplied by PV energy and attached to the grid through an LCL filter. During system modeling, the grid weakness was identified. The discrete model of the overall system, including the PV panel, the boost converter, the H8 transformerless inverter, and the controllers, was derived. Then, the introduced H8 transformerless inverter system was simulated and analyzed by the Matlab/Simulink program. The proposed system response using MPC was tested under step disturbances in the PV insolation level. Moreover, the effect of the weak and strong grid operations was considered. The simulation results indicate that the MPC controller has better performance and high-quality injected power. Despite the excellent performance of the strong grid, the nearly weak grid performance is acceptable. Moreover, the Hardware-in-the-Loop (HIL) of the proposed system was implemented using the DSP target LaunchPadXLTMS320F28379D kit to validate the simulation results. Finally, the system performance under the parameter variations showed good robustness.
Tracking Control of a Hyperchaotic Complex System and Its Fractional-Order Generalization
Authors: Liang Feng , Lu Lu , Li Zhengfeng , Zhang Fangfang , Zhang Shuaihu
Published: June 2022

Hyperchaotic complex behaviors often occur in nature. Some chaotic behaviors are harmful, while others are beneficial. As for harmful behaviors, we hope to transform them into expected behaviors. For beneficial behaviors, we want to enhance their chaotic characteristics. Aiming at the harmful hyperchaotic complex system, a tracking controller was designed to produce the hyperchaotic complex system track common expectation system. We selected sine function, constant, and complex Lorenz chaotic system as target systems and verified the effectiveness by mathematical proof and simulation experiments. Aiming at the beneficial hyperchaotic complex phenomenon, this paper extended the hyperchaotic complex system to the fractional order because the fractional order has more complex dynamic characteristics. The influences order change and parameter change on the evolution process of the system were analyzed and observed by MATLAB simulation.