bluuebunny/crossref_metadata_2025 huggingface dataset:
Discrete Velocity Boltzmann Model for Quasi-Incompressible Hydrodynamics
Authors: Ilyin Oleg
Published: April 2021

In this paper, we consider the development of the two-dimensional discrete velocity Boltzmann model on a nine-velocity lattice. Compared to the conventional lattice Boltzmann approach for the present model, the collision rules for the interacting particles are formulated explicitly. The collisions are tailored in such a way that mass, momentum and energy are conserved and the H-theorem is fulfilled. By applying the Chapman–Enskog expansion, we show that the model recovers quasi-incompressible hydrodynamic equations for small Mach number limit and we derive the closed expression for the viscosity, depending on the collision cross-sections. In addition, the numerical implementation of the model with the on-lattice streaming and local collision step is proposed. As test problems, the shear wave decay and Taylor–Green vortex are considered, and a comparison of the numerical simulations with the analytical solutions is presented.
A Comparison of Archiving Strategies for Characterization of Nearly Optimal Solutions under Multi-Objective Optimization
Authors: Pajares Alberto , Blasco Xavier , Herrero Juan Manuel , Martínez Miguel A.
Published: April 2021

In a multi-objective optimization problem, in addition to optimal solutions, multimodal and/or nearly optimal alternatives can also provide additional useful information for the decision maker. However, obtaining all nearly optimal solutions entails an excessive number of alternatives. Therefore, to consider the nearly optimal solutions, it is convenient to obtain a reduced set, putting the focus on the potentially useful alternatives. These solutions are the alternatives that are close to the optimal solutions in objective space, but which differ significantly in the decision space. To characterize this set, it is essential to simultaneously analyze the decision and objective spaces. One of the crucial points in an evolutionary multi-objective optimization algorithm is the archiving strategy. This is in charge of keeping the solution set, called the archive, updated during the optimization process. The motivation of this work is to analyze the three existing archiving strategies proposed in the literature (ArchiveUpdatePQ,ϵDxy, Archive_nevMOGA, and targetSelect) that aim to characterize the potentially useful solutions. The archivers are evaluated on two benchmarks and in a real engineering example. The contribution clearly shows the main differences between the three archivers. This analysis is useful for the design of evolutionary algorithms that consider nearly optimal solutions.
Operational Risk Reverse Stress Testing: Optimal Solutions
Authors: Mitic Peter
Published: April 2021

Selecting a suitable method to solve a black-box optimization problem that uses noisy data was considered. A targeted stop condition for the function to be optimized, implemented as a stochastic algorithm, makes established Bayesian methods inadmissible. A simple modification was proposed and shown to improve optimization the efficiency considerably. The optimization effectiveness was measured in terms of the mean and standard deviation of the number of function evaluations required to achieve the target. Comparisons with alternative methods showed that the modified Bayesian method and binary search were both performant, but in different ways. In a sequence of identical runs, the former had a lower expected value for the number of runs needed to find an optimal value. The latter had a lower standard deviation for the same sequence of runs. Additionally, we suggested a way to find an approximate solution to the same problem using symbolic computation. Faster results could be obtained at the expense of some impaired accuracy and increased memory requirements.
Flotation Performance, Structure-Activity Relationship and Adsorption Mechanism of O-Isopropyl-N-Ethyl Thionocarbamate Collector for Elemental Sulfur in a High-Sulfur Residue
Authors: Liu Guiqing , Zhang Bangsheng , Dong Zhonglin , Zhang Fan , Wang Fang , Jiang Tao , Xu Bin
Published: April 2021

O-isopropyl-N-ethyl thionocarbamate (IPETC) collector was used to selectively recover elemental sulfur from a high-sulfur residue, and its flotation performance, structure–property relationship and adsorption mechanism to elemental sulfur were studied. The raw ore flotation test showed that IPETC displayed superior flotation performance to the elemental sulfur compared with sodium ethyl xanthate (SEX) and ammonium dibutyl dithiophosphate (ADDTP) collectors. Pure mineral flotation and adsorption experiments further demonstrated that among the three collectors, IPETC had the strongest collecting power and the optimum selectivity towards elemental sulfur. The structure–property relationship research based on density functional theory (DFT) calculation supported the above conclusion. The adsorption mechanism analysis manifested that IPETC adsorption on elemental sulfur surface was a chemical process by separately generating normal covalent bond between carbonyl S atom and S atom and a backdonation covalent bond between O atom and S atom, which was confirmed by the FTIR spectrum analysis result. IPETC exhibits excellent collecting ability and selectivity for elemental sulfur and therefore it has bright application prospects.
Feature-Based Molecular Network-Guided Dereplication of Natural Bioactive Products from Leaves of Stryphnodendron pulcherrimum (Willd.) Hochr
Authors: Gomes Paulo , Quirós-Guerrero Luis , Silva Consuelo , Pamplona Sônia , Boutin Jean A. , Eberlin Marcos , Wolfender Jean-Luc , Silva Milton
Published: April 2021

Stryphnodendron pulcherrimum is a species known to have a high content of tannins. Accordingly, its preparations are used in southern Pará, Brazil, for their anti-inflammatory and antimicrobial activities, but so far, its chemical profile composition remains essentially unknown. We herein describe the compounds present in a hydro-acetonic extract from S. pulcherrimum leaves as revealed by dereplication via ultra-high performance liquid chromatography coupled to high-resolution mass spectrometry. The data were combined with spectral organization, spectral matching through the Global Natural Products Social platform, in silico annotation and taxonomical ponderation. Several types of phenolic compounds were identified such as gallic acids, flavan-3-ols and flavone-like compounds. From these, 5 have been recently reported by our group, whereas 44 are reported here for the first time in this tree species, and 41 (out of 49) for this genus. The results highlight the possible role of Stryphnodendron pulcherrimum as a renewable source for natural bioactive products with potential pharmaceutical applications.
Human Stool Metabolome Differs upon 24 h Blood Pressure Levels and Blood Pressure Dipping Status: A Prospective Longitudinal Study
Authors: Huart Justine , Cirillo Arianna , Taminiau Bernard , Descy Julie , Saint-Remy Annie , Daube Georges , Krzesinski Jean-Marie , Melin Pierrette , de Tullio Pascal , Jouret François
Published: April 2021

Dysbiosis of gut microbiota (GM) has been involved in the pathophysiology of arterial hypertension (HT), via a putative role of short chain fatty acids (SCFAs). Its role in the circadian regulation of blood pressure (BP), also called “the dipping profile”, has been poorly investigated. Sixteen male volunteers and 10 female partners were subjected to 24 h ambulatory BP monitoring and were categorized in normotensive (NT) versus HT, as well as in dippers versus non-dippers. Nuclear magnetic resonance (NMR)-based metabolomics was performed on stool samples. A 5-year comparative follow-up of BP profiles and stool metabolomes was done in men. Significant correlations between stool metabolome and 24 h mean BP levels were found in both male and female cohorts and in the entire cohort (R2 = 0.72, R2 = 0.79, and R2 = 0.45, respectively). Multivariate analysis discriminated dippers versus non-dippers in both male and female cohorts and in the entire cohort (Q2 = 0.87, Q2 = 0.98, and Q2 = 0.68, respectively). Fecal amounts of acetate, propionate, and butyrate were higher in HT versus NT patients (p = 0.027; p = 0.015 and p = 0.015, respectively), as well as in non-dippers versus dippers (p = 0.027, p = 0.038, and p = 0.036, respectively) in the entire cohort. SCFA levels were significantly different in patients changing of dipping status over the 5-year follow-up. In conclusion, stool metabolome changes upon global and circadian BP profiles in both genders.
Comparison of Molecular and In Silico Salmonella Serotyping for Salmonella Surveillance
Authors: Chui Linda , Ferrato Christina , Li Vincent , Christianson Sara
Published: April 2021

Salmonella surveillance and outbreak management is a key function of public health. Laboratories are shifting from antigenic serotype determination to molecular methods including microarray or whole genome sequencing technologies. The objective of this study was to compare the Check&Trace Salmonella™ DNA microarray (CTS), a commercially available assay with the Salmonella in silico typing resource (SISTR), which uses whole genome sequencing technology for serotyping clinical Salmonella strains in Alberta, Canada, collected over an 18-month period. A high proportion of isolates (96.3%) were successfully typed by both systems. SISTR is a powerful tool for laboratories which already have a WGS infrastructure in place, whereas smaller laboratories can benefit from a commercial microarray system and reduce the processing cost per isolate compared to traditional serotyping.
Gut Microbiota and NAFLD: Pathogenetic Mechanisms, Microbiota Signatures, and Therapeutic Interventions
Authors: Hrncir Tomas , Hrncirova Lucia , Kverka Miloslav , Hromadka Robert , Machova Vladimira , Trckova Eva , Kostovcikova Klara , Kralickova Pavlina , Krejsek Jan , Tlaskalova-Hogenova Helena
Published: April 2021

Non-alcoholic fatty liver disease (NAFLD) is the most common chronic liver disease. Its worldwide prevalence is rapidly increasing and is currently estimated at 24%. NAFLD is highly associated with many features of the metabolic syndrome, including obesity, insulin resistance, hyperlipidaemia, and hypertension. The pathogenesis of NAFLD is complex and not fully understood, but there is increasing evidence that the gut microbiota is strongly implicated in the development of NAFLD. In this review, we discuss the major factors that induce dysbiosis of the gut microbiota and disrupt intestinal permeability, as well as possible mechanisms leading to the development of NAFLD. We also discuss the most consistent NAFLD-associated gut microbiota signatures and immunological mechanisms involved in maintaining the gut barrier and liver tolerance to gut-derived factors. Gut-derived factors, including microbial, dietary, and host-derived factors involved in NAFLD pathogenesis, are discussed in detail. Finally, we review currently available diagnostic and prognostic methods, summarise latest knowledge on promising microbiota-based biomarkers, and discuss therapeutic strategies to manipulate the microbiota, including faecal microbiota transplantation, probiotics and prebiotics, deletions of individual strains with bacteriophages, and blocking the production of harmful metabolites.
The Impact of Age on Response to Infection in Drosophila
Authors: Sciambra Noah , Chtarbanova Stanislava
Published: April 2021

This review outlines the known cellular pathways and mechanisms involved in Drosophila age-dependent immunity to pathogenic microorganisms such as bacteria and fungi. We discuss the implication of host signaling pathways such as the Toll, Immune Deficiency (IMD), Janus kinase signal transducer and activator of transcription (JAK/STAT), and Insulin/Insulin Growth Factor/Target of Rapamycin (IIS/TOR) on immune function with aging. Additionally, we review the effects that factors such as sexual dimorphism, environmental stress, and cellular physiology exert on age-dependent immunity in Drosophila. We discuss potential tradeoffs between heightened immune function and longevity in the absence of infection, and we provide detailed tables outlining the various assays and pathogens used in the cited studies, as well as the age, sex, and strains of Drosophila used. We also discuss the overlapping effects these pathways and mechanisms have on one another. We highlight the great utility of Drosophila as a model organism and the importance of a greater focus on age-dependent antiviral immunity for future studies.
Heterocyclic Schiff Bases of 3-Aminobenzanthrone and Their Reduced Analogues: Synthesis, Properties and Spectroscopy
Authors: Orlova Natalja , Nikolajeva Irena , Pučkins Aleksandrs , Belyakov Sergey , Kirilova Elena
Published: April 2021

New substituted azomethines of benzanthrone with heterocyclic substituents were synthesized by condensation reaction of 3-aminobenzo[de]anthracen-7-one with appropriate aromatic aldehydes. The resulting imines were reduced with sodium borohydride to the corresponding amines, the luminescence of which is more pronounced in comparison with the initial azomethines. The novel benzanthrone derivatives were characterized by NMR, IR, MS, UV/Vis, and fluorescence spectroscopy. The structure of three dyes was studied by the X-ray single crystal structure analysis. The solvent effect on photophysical behaviors of synthesized imines and amines was investigated. The obtained compounds absorb at 420–525 nm, have relatively large Stokes shifts (up to 150 nm in ethanol), and emit at 500–660 nm. The results testify that emission of the studied compounds is sensitive to the solvent polarity, exhibiting negative fluorosolvatochromism for the synthesized azomethines and positive fluorosolvatochromism for the obtained amines. The results obtained indicate that the synthesized compounds are promising as luminescent dyes.
Isotopic Indications of Late Pleistocene and Holocene Paleoenvironmental Changes at Boodie Cave Archaeological Site, Barrow Island, Western Australia
Authors: Skippington Jane , Manne Tiina , Veth Peter
Published: April 2021

This paper presents the first application of mammal tooth enamel carbonate stable isotope analysis for the purpose of investigating late Pleistocene–early Holocene environmental change in an Australian archaeological context. Stable carbon (δ13C) and oxygen (δ18O) isotope ratios were analyzed from archaeological and modern spectacled hare wallaby (Lagorchestes conspicillatus) and hill kangaroo (Osphranter robustus) tooth enamel carbonates from Boodie Cave on Barrow Island in Western Australia. δ18O results track the dynamic paleoecological history at Boodie Cave including a clear shift towards increasing aridity preceding the onset of the Last Glacial Maximum and a period of increased humidity in the early to mid-Holocene. Enamel δ13C reflects divergent species feeding ecology and may imply a long-term shift toward increasing diversity in vegetation structure. This study contributes new data to the carbonate-isotope record for Australian fauna and demonstrates the significant potential of stable isotope based ecological investigations for tracking paleoenvironment change to inter-strata resolution.
Computational Approaches: An Underutilized Tool in the Quest to Elucidate Radical SAM Dynamics
Authors: Blue Tamra C. , Davis Katherine M.
Published: April 2021

Enzymes are biological catalysts whose dynamics enable their reactivity. Visualizing conformational changes, in particular, is technically challenging, and little is known about these crucial atomic motions. This is especially problematic for understanding the functional diversity associated with the radical S-adenosyl-L-methionine (SAM) superfamily whose members share a common radical mechanism but ultimately catalyze a broad range of challenging reactions. Computational chemistry approaches provide a readily accessible alternative to exploring the time-resolved behavior of these enzymes that is not limited by experimental logistics. Here, we review the application of molecular docking, molecular dynamics, and density functional theory, as well as hybrid quantum mechanics/molecular mechanics methods to the study of these enzymes, with a focus on understanding the mechanistic dynamics associated with turnover.
Synthesis and Antibacterial Activity of New Azole, Diazole and Triazole Derivatives Based on p-Aminobenzoic Acid
Authors: Sapijanskaitė-Banevič Birutė , Palskys Vykintas , Vaickelionienė Rita , Šiugždaitė Jūratė , Kavaliauskas Povilas , Grybaitė Birutė , Mickevičius Vytautas
Published: April 2021

The p-aminobenzoic acid was applied for the synthesis of substituted 1-phenyl-5-oxopyrrolidine derivatives containing benzimidazole, azole, oxadiazole, triazole, dihydrazone, and dithiosemicarbazide moieties in the structure. All the obtained compounds were evaluated for their in vitro antimicrobial activity against Staphylococcus aureus, Bacillus cereus, Listeria monocytogenes, Salmonella enteritidis, Escherichia coli, and Pseudomonas aeruginosa by using MIC and MBC assays. This study showed a good bactericidal activity of γ-amino acid and benzimidazoles derivatives. The antimicrobial activity of the most promising compounds was higher than ampicillin. Furthermore, two benzimidazoles demonstrated good antimicrobial activity against L. monocytogenes (MIC 15.62 µg/mL) that was four times more potent than ampicillin (MIC 65 µg/mL). Further studies are needed to better understand the mechanism of the antimicrobial activity as well as to generate antimicrobial compounds based on the 1-phenyl-5-oxopyrrolidine scaffold.
Wounding-Induced VOC Emissions in Five Tropical Agricultural Species
Authors: Portillo-Estrada Miguel , Okereke Chikodinaka N. , Jiang Yifan , Talts Eero , Kaurilind Eve , Niinemets Ülo
Published: April 2021

Leaf mechanical wounding triggers a rapid release—within minutes—of a blend of volatile organic compounds. A wounding-induced VOC blend is mainly composed of oxygenated ubiquitous stress volatiles such as methanol and volatile products of lipoxygenase (LOX) pathway (mainly C5 and C6 alcohols and aldehydes and their derivatives), but also includes multiple minor VOCs that collectively act as infochemicals, inducing defences in non-damaged plant leaves and neighbouring plants and attracting herbivore enemies. At present, the interspecific variability of the rate of induction and magnitude of wounding-induced emissions and the extent to which plant structural traits and physiological activity alter these emissions are poorly known. Particularly scarce is information on the induced emissions in tropical agricultural plant species, despite their economic importance and large area of cultivation at regional and global scales. We chose five tropical crops with varying photosynthetic activity and leaf structural characteristics—Abelmoschus esculentus, Amaranthus cruentus, Amaranthus hybridus, Solanum aethiopicum, and Telfairia occidentalis—to characterize the kinetics and magnitude of wounding-induced emissions, hypothesizing that the induced emission response is greater and faster in physiologically more active species with greater photosynthetic activity than in less active species. Rapid highly repeatable leaf wounds (12 mm cuts) were generated by a within-leaf-chamber cutting knife. Wounding-induced VOC emissions were measured continuously with a proton-transfer reaction time-of-flight mass spectrometer and gas-chromatography mass spectrometry was used to separate isomers. Twenty-three ion VOCs and twelve terpenoid molecule structures were identified, whereas ubiquitous stress volatiles methanol (on average 40% of total emissions), hexenal (24%), and acetaldehyde (11%) were the main compounds across the species. Emissions of low-weight oxygenated compounds (LOC, 70% of total) and LOX products (29%) were positively correlated across species, but minor VOC components, monoterpenoids and benzenoids, were negatively correlated with LOC and LOX, indicating a reverse relationship between signal specificity and strength. There was a large interspecific variability in the rate of induction and emission magnitude, but the hypothesis of a stronger emission response in physiologically more active species was only partly supported. In addition, the overall emission levels were somewhat lower with different emission blend compared to the data reported for wild species, as well as different shares for the VOCs in the blend. The study demonstrates that wounding-dependent emissions from tropical agricultural crops can significantly contribute to atmospheric volatiles, and these emissions cannot be predicted based on current evidence of wild plant model systems.
A Review on Coordination Properties of Al(III) and Fe(III) toward Natural Antioxidant Molecules: Experimental and Theoretical Insights
Authors: Malacaria Luana , Corrente Giuseppina Anna , Beneduci Amerigo , Furia Emilia , Marino Tiziana , Mazzone Gloria
Published: April 2021

This review focuses on the ability of some natural antioxidant molecules (i.e., hydroxycinnamic acids, coumarin-3-carboxylic acid, quercetin, luteolin and curcumin) to form Al(III)- and Fe(III)-complexes with the aim of evaluating the coordination properties from a combined experimental and theoretical point of view. Despite the contributions of previous studies on the chemical properties and biological activity of these metal complexes involving such natural antioxidants, further detailed relationships between the structure and properties are still required. In this context, the investigation on the coordination properties of Al(III) and Fe(III) toward these natural antioxidant molecules might deserve high interest to design water soluble molecule-based metal carriers that can improve the metal’s intake and/or its removal in living organisms.
Changes in Phenols, Polysaccharides and Volatile Profiles of Noni (Morinda citrifolia L.) Juice during Fermentation
Authors: Wang Zhulin , Dou Rong , Yang Ruili , Cai Kun , Li Congfa , Li Wu
Published: April 2021

The change in phenols, polysaccharides and volatile profiles of noni juice from laboratory- and factory-scale fermentation was analyzed during a 63-day fermentation process. The phenol and polysaccharide contents and aroma characteristics clearly changed according to fermentation scale and time conditions. The flavonoid content in noni juice gradually increased with fermentation. Seventy-three volatile compounds were identified by solid-phase microextraction coupled with gas chromatography–mass spectrometry (SPME-GC-MS). Methyl hexanoate, 3-methyl-3-buten-1-ol, octanoic acid, hexanoic acid and 2-heptanone were found to be the main aroma components of fresh and fermented noni juice. A decrease in octanoic acid and hexanoic acid contents resulted in the less pungent aroma in noni juice from factory-scale fermentation. The results of principal component analysis of the electronic nose suggested that the difference in nitrogen oxide, alkanes, alcohols, and aromatic and sulfur compounds, contributed to the discrimination of noni juice from different fermentation times and scales.
Predicting Accurate Lead Structures for Screening Molecular Libraries: A Quantum Crystallographic Approach
Authors: Mandal Suman Kumar , Munshi Parthapratim
Published: April 2021

Optimization of lead structures is crucial for drug discovery. However, the accuracy of such a prediction using the traditional molecular docking approach remains a major concern. Our study demonstrates that the employment of quantum crystallographic approach-counterpoise corrected kernel energy method (KEM-CP) can improve the accuracy by and large. We select human aldose reductase at 0.66 Å, cyclin dependent kinase 2 at 2.0 Å and estrogen receptor β at 2.7 Å resolutions with active site environment ranging from highly hydrophilic to moderate to highly hydrophobic and several of their known ligands. Overall, the use of KEM-CP alongside the GoldScore resulted superior prediction than the GoldScore alone. Unlike GoldScore, the KEM-CP approach is neither environment-specific nor structural resolution dependent, which highlights its versatility. Further, the ranking of the ligands based on the KEM-CP results correlated well with that of the experimental IC50 values. This computationally inexpensive yet simple approach is expected to ease the process of virtual screening of potent ligands, and it would advance the drug discovery research.
In Vitro Inhibitory Analysis of Rationally Designed siRNAs against MERS-CoV Replication in Huh7 Cells
Authors: El-Kafrawy Sherif Aly , Sohrab Sayed Sartaj , Mirza Zeenat , Hassan Ahmed M. , Alsaqaf Fatima , Azhar Esam Ibraheem
Published: April 2021

MERS-CoV was identified for the first time in Jeddah, Saudi Arabia in 2012 in a hospitalized patient. This virus subsequently spread to 27 countries with a total of 939 deaths and 2586 confirmed cases and now has become a serious concern globally. Camels are well known for the transmission of the virus to the human population. In this report, we have discussed the prediction, designing, and evaluation of potential siRNA targeting the ORF1ab gene for the inhibition of MERS-CoV replication. The online software, siDirect 2.0 was used to predict and design the siRNAs, their secondary structure and their target accessibility. ORF1ab gene folding was performed by RNAxs and RNAfold software. A total of twenty-one siRNAs were selected from 462 siRNAs according to their scoring and specificity. siRNAs were evaluated in vitro for their cytotoxicity and antiviral efficacy in Huh7 cell line. No significant cytotoxicity was observed for all siRNAs in Huh7 cells. The in vitro study showed the inhibition of viral replication by three siRNAs. The data generated in this study provide preliminary and encouraging information to evaluate the siRNAs separately as well as in combination against MERS-CoV replication in other cell lines. The prediction of siRNAs using online software resulted in the filtration and selection of potential siRNAs with high accuracy and strength. This computational approach resulted in three effective siRNAs that can be taken further to in vivo animal studies and can be used to develop safe and effective antiviral therapies for other prevalent disease-causing viruses.
A Novel N-Tert-Butyl Derivatives of Pseudothiohydantoin as Potential Target in Anti-Cancer Therapy
Authors: Kupczyk Daria , Studzińska Renata , Baumgart Szymon , Bilski Rafał , Kosmalski Tomasz , Kołodziejska Renata , Woźniak Alina
Published: April 2021

Tumors are currently more and more common all over the world; hence, attempts are being made to explain the biochemical processes underlying their development. The search for new therapeutic pathways, with particular emphasis on enzymatic activity and its modulation regulating the level of glucocorticosteroids, may contribute to the development and implementation of new therapeutic options in the treatment process. Our research focuses on understanding the role of 11β-HSD1 and 11β-HSD2 as factors involved in the differentiation and proliferation of neoplastic cells. In this work, we obtained the 9 novel N-tert-butyl substituted 2-aminothiazol-4(5H)-one (pseudothiohydantoin) derivatives, differing in the substituents at C-5 of the thiazole ring. The inhibitory activity and selectivity of the obtained derivatives in relation to two isoforms of 11β-HSD were evaluated. The highest inhibitory activity for 11β-HSD1 showed compound 3h, containing the cyclohexane substituent at the 5-position of the thiazole ring in the spiro system (82.5% at a conc. 10 µM). On the other hand, the derivative 3f with the phenyl substituent at C-5 showed the highest inhibition of 11β-HSD2 (53.57% at a conc. of 10 µM). A low selectivity in the inhibition of 11β-HSD2 was observed but, unlike 18β-glycyrrhetinic acid, these compounds were found to inhibit the activity of 11β-HSD2 to a greater extent than 11β-HSD1, which makes them attractive for further research on their anti-cancer activity.
A Methodological Assessment of Pharmacist Therapeutic Intervention Documentation (TID) in a Single Tertiary Care Hospital in Jeddah, Kingdom of Saudi Arabia
Authors: Alwadie Ali F. , Naeem Anjum , Almazmomi Meaad  A. , Baswaid Meshail A. , Alzahrani Yahya A. , Alzahrani Abdullah M.
Published: April 2021

Pharmacist intervention has valuable input to the healthcare system by reducing medication errors, costs of treatment and improving therapeutic outcomes. This study aimed to analyze pharmacists’ interventions during the verification of computerized physician order entry and to determine the association between prescribers’ level and type of prescribing errors. In this cross-sectional, observational study, data collection was carried out over three months starting from 1 January 2020 to 31 March 2020. Included were 2405 interventions documented by 52 different pharmacists. The prevalence of prescribing order entry errors was 9.1%. The most identifiable type of intervention was incorrect dilution (40.2%) followed by dose substitution (27.7%). The drug category associated with a high percentage of interventions was perfusion solutions (41%), followed by antibacterial (35%). The number of junior physician orders that required pharmacist intervention was higher than other prescribers (45.2%), followed by specialist and senior physicians, (31.4% and 15.5%, respectively). Prescriber ordering time and types of prescribing errors were shown to have a significant (p < 0.05) association. Internal medicine physicians entered the highest percentage of prescribing errors, representing 22.7%. The current study concluded that TID has significant potential to reduce drug-related problems; TID fatigue is a real problem that might be under-reported and addressing this point in future studies would be of great value.
Neuroprotective Assessment of Moringa oleifera Leaves Extract against Oxidative-Stress-Induced Cytotoxicity in SHSY5Y Neuroblastoma Cells
Authors: J. Hashim Farah , Vichitphan Sukanda , Boonsiri Patcharee , Vichitphan Kanit
Published: April 2021

The current trend worldwide is searching plant extracts towards prevention of neurodegenerative disorders. This study aimed to investigate the neuroprotective effect of Alpinia galanga leaves (ALE), Alpinia galanga rhizomes (ARE), Vitis vinifera seeds (VSE), Moringa oleifera leaves (MLE), Panax ginseng leaves (PLE) and Panax ginseng rhizomes (PRE) ethanolic extracts on human neuroblastoma (SHSY5Y) cells. The 1-diphenyl-1-picrylhydrazyl (DPPH) radical scavenging of VSE and MLE were 81% and 58%, respectively. Ferric-reducing antioxidant power (FRAP) of ALE and MLE (33.57 ± 0.20 and 26.76 ± 0.30 μmol Fe(ΙΙ)/g dry wt., respectively) were higher than for the other extracts. Liquid chromatography coupled to quadrupole time-of-flight mass spectrometry (LC-QTOF/MS) revealed MLE active compounds. Intracellular study by nitro-blue tetrazolium (NBT) test showed that MLE and VSE had high O2− scavenging (0.83 ± 0.09 vs. 0.98 ± 0.08 mg/mL, respectively). MLE had the highest ROS scavenging followed by PRE (0.71 ± 0.08 vs. 0.83 ± 0.08 mg/mL, respectively), by 2,7-dichlorodihydrofluorescein diacetate (DCFHDA) assay. The 3-(4,5-dimethylthiazol-2-yl)-2,5-diphenyltetrazolium bromide (MTT) cytotoxicity and neuroprotection tests on SHSY5Y showed that PRE had a better neuroprotective effect but higher cytotoxicity compared to MLE (viable cells 51% vs. 44%, IC50 1.92 ± 0.04 vs. 2.7 ± 0.2 mg/mL, respectively). In conclusion, among the studied plants, MLE has potential for developing as a neuroprotective agent.
Prototyping a Knowledge-Based System to Identify Botanical Extracts for Plant Health in Sub-Saharan Africa
Authors: Silvie Pierre J. , Martin Pierre , Huchard Marianne , Keip Priscilla , Gutierrez Alain , Sarter Samira
Published: April 2021

Replacing synthetic pesticides and antimicrobials with plant-based extracts is a current alternative adopted by traditional and family farmers and many organic farming pioneers. A range of natural extracts are already being marketed for agricultural use, but many other plants are prepared and used empirically. A further range of plant species that could be effective in protecting different crops against pests and diseases in Africa could be culled from the large volume of knowledge available in the scientific literature. To meet this challenge, data on plant uses have been compiled in a knowledge base and a software prototype was developed to navigate this trove of information. The present paper introduces this so-called Knomana Knowledge-Based System, while providing outputs related to Spodoptera frugiperda and Tuta absoluta, two invasive insect species in Africa. In early October 2020, the knowledge base hosted data obtained from 342 documents. From these articles, 11,816 uses—experimental or applied by farmers—were identified in the plant health field. In total, 384 crop pest species are currently reported in the knowledge base, in addition to 1547 botanical species used for crop protection. Future prospects for applying this interdisciplinary output to applications under the One Health approach are presented.
Peroxidase Enzyme Fractions as Markers of Somatic Embryogenesis Capacities in Olive (Olea europaea L.)
Authors: Oulbi Sara , Kohaich Kaoutar , Baaziz Mohammed , Belkoura Ilham , Loutfi Kenza
Published: April 2021

As part of the search for biochemical markers of somatic embryogenesis in tissue cultures of olive (Olea europaea L.), peroxidases (POXs) in both the soluble and ionically wall-bound fractions were studied in two reputed olive cultivars (cvs.): “Picholine Marocaine” and “Dahbia”. In order to carry out embryogenesis induction, proximal cotyledons were cultured in modified olive medium (OMc) supplemented with 25 μM indole-3-butylic acid (IBA) and 2.5 μM 2-isopentenyladenine (2iP), while distal leaf fragments (somatic explants) were cultured in OMc supplemented with 4.56 µM zeatin riboside (ZR) and 10.25 µM 1-naphthaleneacetic acid (NAA). Regarding embryogenic potentials, the zygotic explants (cv. Picholine Marocaine: 43.39%; cv. Dahbia: 53.41%) were more regenerative than the somatic explants (cv. Picholine Marocaine: 13.05%; cv. Dahbia: 19.51%). The enzyme assay showed a higher POX activity in embryogenic calluses (ECs) than in nonembryogenic calluses (NECs) for the zygotic explants in both studied cultivars. When expressed as units per milligram of proteins (U mg−1 proteins), the highest total POXs activities (soluble POXs + ionically wall-bound POXs) were found in the ECs derived from the zygotic explants; for cv. Dahbia, 65% of the enzyme activities came from the ionically wall-bound fractions. Polyacrylamide gel electrophoresis showed that the ECs of the highly active cv. Dahbia were characterized by highly active isoperoxidases that were revealed in four migration zones, particularly a doublet in the A4 zone (Rf 0.70–0.73) present in the ionically wall-bound POXs. The fast-moving anodic POXs of the ionically wall-bound fractions could be adopted as an early electrophoretic test to determine the embryogenesis capacities in olive tissue culture materials. As biochemical markers, the POX enzyme and its profile in fractions, i.e., as soluble POXs and ionically wall-bound POXs, can offer a valuable tool for improving the tissue culture of olive via somatic embryogenesis.
A Knowledge-Informed Simplex Search Method Based on Historical Quasi-Gradient Estimations and Its Application on Quality Control of Medium Voltage Insulators
Authors: Kong Xiangsong , Zheng Dongbin
Published: April 2021

Quality control is of great significance for the economical manufacturing and reliable application of medium voltage insulators. With the increasingly stringent quality control requirement, traditional quality control methods in this field face a growing challenge on their efficiency. Therefore, this study aims to achieve quality specifications by optimizing process conditions with the least costs. Thus, a knowledge-informed simplex search method was proposed based on an idea of knowledge-informed optimization to enhance the optimization efficiency. Firstly, a new mathematical quantity, quasi-gradient estimation, was generated following a reconstruction of the simplex search from the essence and the development history of the method. Based on this quantity, the gradient-free method possessed the same gradient property and unified form as the gradient-based methods. Secondly, an implementation of the knowledge-informed simplex search method based on historical quasi-gradient estimations (short for GK-SS) was constructed. The GK-SS-based quality control method utilized the historical quasi-gradient estimations for each simplex generated during the optimization process to improve the method’s search directions’ accuracy in a statistical sense. Finally, this method was applied to the weight control of a kind of post insulator. The experimental simulation results showed that the method is effective and efficient in the quality control of medium voltage insulators.
Numerically and Experimentally Verified Design of a Small Wind Turbine with Injection Molded Blade
Authors: Kim Byunghui , Park Sang-June , Ahn Seokyoung , Kim Myung-Gon , Yang Hyung-Gun , Ji Ho-Seong
Published: April 2021

Although mega-watt class onshore and offshore wind power systems are used to generate power due to their cost-effectiveness, small wind power systems are important for household usages. Researchers have focused on aerodynamic characteristics as a conceptual design from their previous studies on Archimedes spiral wind turbines. Here, we verified the design of a small wind turbine AWM-750D (100 W capacity) via both numerical simulation and experimentation. We used commercial code ANSYS CFX for numerical simulation and compared turbulence models and surface roughness for determining the performance. To obtain reliable and robust blades, we analyzed the effective manufacturing method with Moldflow. Through a test with an open-suction type atmospheric boundary layer wind tunnel, we varied wind speed from 4.0 m/s to the rated value of 12.5 m/s and obtained 106 W, equivalent to a power coefficient of 0.205. In addition, we compared the numerical and experimental power vs. rotational speed and found the former is 6.5% lower than the latter. In this study, we proved that numerical simulations can act as design verification methods to predict wind turbine performances and reliable manufacturing. Through our research, we provided the prototype of a small wind turbine with 100 W to act as an efficient electric power supplier for households and also the stable manufacturing process for complex spiral blades using injection molding.
Development and Evaluation of Fluoxetine Fast Dissolving Films: An Alternative for Noncompliance in Pediatric Patients
Authors: Rédai Emőke-Margit , Antonoaea Paula , Todoran Nicoleta , Vlad Robert Alexandru , Bîrsan Magdalena , Tătaru Anamaria , Ciurba Adriana
Published: April 2021

The most used pharmaceutical formulations for children are syrups, suppositories, soft chewable capsules, and mini-tablets. Administrating them might create an administration discomfort. This study aimed to develop and evaluate orodispersible films (ODFs) for pediatric patients in which the fluoxetine (FX) is formulated in the polymeric matrix. Six FX fast dissolving films (10 mg FX/ODF), FX1, FX2, FX3, FX4, FX5, and FX6, were prepared by solvent casting technique. In the composition of the ODFs, the concentration of the hydroxypropyl methylcellulose and the concentration of the propylene glycol were varied. Each formulation of fluoxetine ODF was evaluated by determining the tensile strength, folding endurance, disintegration, behavior in the controlled humidity and temperature conditions, and adhesiveness. All the obtained results were compared with the results obtained for six ODFs prepared without FX. The disintegration time of the FX ODFs was of maximum 88 s for FX2. Via the in vitro releasing study of the FX from the ODFs it was noticed that FX1 and FX2 allow a better release of the drug 99.98 ± 3.81% and 97.67 ± 3.85% being released within 15 min. From the obtained results it was also confirmed that FX ODFs were found to follow first-order release kinetic.
Characterization of Phenolics in Rejected Kiwifruit and Their Antioxidant Potential
Authors: Zhu Chen , Chou Osbert , Lee Fung Ying , Wang Zening , Barrow Colin J. , Dunshea Frank R. , Suleria Hafiz A. R.
Published: April 2021

Kiwifruit hold significant nutritional value and are a good source of antioxidants due to their diverse range of bioactive compounds. Kiwifruit waste is generated throughout the food supply chain, particularly during transportation and storage. Kiwifruit rejected from the retail market due to unfavorable appearance still possess potential economic value as kiwifruit are abundant in phenolic compounds. The present work studied the phenolic profile and antioxidant potential of rejected kiwifruit, including SunGold (Actinidia chinensis), Hayward (Actinidia deliciosa), and round organic Hayward (Actinidia deliciosa). Regarding phenolics estimation, SunGold possessed the highest TPC (0.72 ± 0.01 mg GAE/g), while Hayward exhibited the highest TFC (0.05 ± 0.09 mg QE/g). In antioxidant assays, SunGold showed the highest antioxidant activities in DPPH (0.31 ± 0.35 mg AAE/g), FRAP (0.48 ± 0.04 mg AAE/g), ABTS (0.69 ± 0.07 mg AAE/g), •OH-RSA (0.07 ± 0.03 mg AAE/g) assays, and FICA (0.19 ± 0.07 mg EDTA/g), whereas Hayward showed the highest RPA (0.09 ± 0.02 mg AAE/g) and TAC (0.57 ± 0.04 mg AAE/g). Separation and characterization of phenolics were conducted using LC-ESI-QTOF-MS/MS. A total of 97 phenolics were tentatively characterized from rejected SunGold (71 phenolics), Hayward (55 phenolics), and round organic Hayward (9 phenolics). Hydroxycinnamic acids and flavonols were the most common phenolics characterized in the three samples. The quantitative analysis was conducted by HPLC-PDA and found that chlorogenic acid (23.98 ± 0.95 mg/g), catechin (23.24 ± 1.16 mg/g), and quercetin (24.59 ± 1.23 mg/g) were the most abundant phenolics present in the rejected kiwifruit samples. The notable presence of phenolic compounds and their corresponding antioxidant capacities indicate the potential value of rescuing rejected kiwifruit for further utilization and commercial exploitation.
The Sentinel-3 SLSTR Atmospheric Motion Vectors Product at EUMETSAT
Authors: Barbieux Kévin , Hautecoeur Olivier , De Bartolomei Maurizio , Carranza Manuel , Borde Régis
Published: April 2021

Atmospheric Motion Vectors (AMVs) are an important input to many Numerical Weather Prediction (NWP) models. EUMETSAT derives AMVs from several of its orbiting satellites, including the geostationary satellites (Meteosat), and its Low-Earth Orbit (LEO) satellites. The algorithm extracting the AMVs uses pairs or triplets of images, and tracks the motion of clouds or water vapour features from one image to another. Currently, EUMETSAT LEO satellite AMVs are retrieved from georeferenced images from the Advanced Very-High-Resolution Radiometer (AVHRR) on board the Metop satellites. EUMETSAT is currently preparing the operational release of an AMV product from the Sea and Land Surface Temperature Radiometer (SLSTR) on board the Sentinel-3 satellites. The main innovation in the processing, compared with AVHRR AMVs, lies in the co-registration of pairs of images: the images are first projected on an equal-area grid, before applying the AMV extraction algorithm. This approach has multiple advantages. First, individual pixels represent areas of equal sizes, which is crucial to ensure that the tracking is consistent throughout the processed image, and from one image to another. Second, this allows features that would otherwise leave the frame of the reference image to be tracked, thereby allowing more AMVs to be derived. Third, the same framework could be used for every LEO satellite, allowing an overall consistency of EUMETSAT AMV products. In this work, we present the results of this method for SLSTR by comparing the AMVs to the forecast model. We validate our results against AMVs currently derived from AVHRR and the Spinning Enhanced Visible and InfraRed Imager (SEVIRI). The release of the operational SLSTR AMV product is expected in 2022.
Optimized Deep Learning Model as a Basis for Fast UAV Mapping of Weed Species in Winter Wheat Crops
Authors: de Camargo Tibor , Schirrmann Michael , Landwehr Niels , Dammer Karl-Heinz , Pflanz Michael
Published: April 2021

Weed maps should be available quickly, reliably, and with high detail to be useful for site-specific management in crop protection and to promote more sustainable agriculture by reducing pesticide use. Here, the optimization of a deep residual convolutional neural network (ResNet-18) for the classification of weed and crop plants in UAV imagery is proposed. The target was to reach sufficient performance on an embedded system by maintaining the same features of the ResNet-18 model as a basis for fast UAV mapping. This would enable online recognition and subsequent mapping of weeds during UAV flying operation. Optimization was achieved mainly by avoiding redundant computations that arise when a classification model is applied on overlapping tiles in a larger input image. The model was trained and tested with imagery obtained from a UAV flight campaign at low altitude over a winter wheat field, and classification was performed on species level with the weed species Matricaria chamomilla L., Papaver rhoeas L., Veronica hederifolia L., and Viola arvensis ssp. arvensis observed in that field. The ResNet-18 model with the optimized image-level prediction pipeline reached a performance of 2.2 frames per second with an NVIDIA Jetson AGX Xavier on the full resolution UAV image, which would amount to about 1.78 ha h−1 area output for continuous field mapping. The overall accuracy for determining crop, soil, and weed species was 94%. There were some limitations in the detection of species unknown to the model. When shifting from 16-bit to 32-bit model precision, no improvement in classification accuracy was observed, but a strong decline in speed performance, especially when a higher number of filters was used in the ResNet-18 model. Future work should be directed towards the integration of the mapping process on UAV platforms, guiding UAVs autonomously for mapping purpose, and ensuring the transferability of the models to other crop fields.
Analysis Ready Data of the Chinese GaoFen Satellite Data
Authors: Zhong Bo , Yang Aixia , Liu Qinhuo , Wu Shanlong , Shan Xiaojun , Mu Xihan , Hu Longfei , Wu Junjun
Published: April 2021

Analysis Ready Data (ARD) has been greatly recommended by the Committee on Earth Observation Satellites (CEOS) for simplifying and fostering long time series analysis at large scale with minimum additional user effort. Landsat ARD has been successfully made and widely used for large scale analysis. Subsequently, the Chinese satellite data similar to Landsat data have been processed and will be processed into ARDs to promote the use of the Chinese satellite data. At the first stage of the mission, the 4 Wide Field Viewing (WFV) data on GaoFen 1 (GF1) covering the whole of China and the surrounding areas have been processed into ARD. The ARD is provided as standard tiles under a common and unified projection with per pixel quality assurance and metadata for tracing back and further processing data, which are finally stored into a Hierarchical Data File (HDF); furthermore, all spectral bands are georegistered and radiometrically cross-calibrated as top of atmosphere (TOA) reflectance and are atmospherically corrected as surface reflectance (SR). Therefore, the ARD can be further used easily to produce land cover and land cover change maps and retrieve geophysical and biophysical parameters.