bluuebunny/crossref_metadata_2025 huggingface dataset:
3D Chitosan-Gallic Acid Complexes: Assessment of the Chemical and Biological Properties
Authors: Marzano Maria , Borbone Nicola , Amato Felice , Oliviero Giorgia , Fucile Pierpaolo , Russo Teresa , Sannino Filomena
Published: February 2022

Three-dimensional chitosan-gallic acid complexes were proposed and prepared for the first time by a simple adsorption process of gallic acid (GA) on three-dimensional chitosan structures (3D chitosan). Highly porous 3D devices facilitate a high GA load, up to 2015 mmol/kg at pH 4.0. The preservation of the redox state of GA released from 3D chitosan was confirmed by spectroscopic analyses. The antioxidant activity of 3D chitosan-GA complexes was assessed using the DPPH radical scavenging assay and was found to be dramatically higher than that of free chitosan. The mechanical property of 3D chitosan–GA complexes was also evaluated using a compression test. Finally, 3D chitosan–GA complexes showed a significant antimicrobial capacity against E. coli and S. aureus, selected, respectively, as a model strain for Gram-negative and Gram-positive bacteria. Our study demonstrated a new, simple, and eco-friendly approach to prepare functional chitosan-based complexes for nutraceutical, cosmeceutical, and pharmaceutical applications.
HeartMath as an Integrative, Personal, Social, and Global Healthcare System
Authors: Edwards Stephen D. , Edwards David J. , Honeycutt Richard
Published: February 2022

COVID-19 is a recent major event, adding to planet Earth’s contexts of chaos, crime, injustice, illness, and violence. The HeartMath system has produced research evidence for scientific interventions that alter contexts characterized by chaos and stress, promoting health, coherence, and interconnectedness. This study provides an updated overview of HeartMath as an interdisciplinary, scientific, coherent, integral heart-based healthcare system, operated locally through various initiatives and globally through the Global Coherence Initiative. The HeartMath approach integrates ancient and contemporary, indigenous and mainstream, popular and folk, Eastern, Western, and African forms of healing. The HeartMath interdisciplinary, personal, social, and global vision and mission have considerable theoretical and practical potential for promoting planetary health, education, and development.
Do Informational and Emotional Elements Differ between Online Psychological and Physiological Disease Communities in China? A Comparative Study of Depression and Diabetes
Authors: Yao Zhizhen , Ni Zhenni , Zhang Bin , Du Jian
Published: February 2022

Disease-specific online health communities provide a convenient and common platform for patients to share experiences, change information, provide and receive social support. This study aimed to compare differences between online psychological and physiological disease communities in topics, sentiment, participation, and emotional contagion patterns using multiple methods as well as to discuss how to satisfy the users’ different informational and emotional needs. We chose the online depression and diabetes communities on the Baidu Tieba platform as the data source. Topic modeling and theme coding were employed to analyze discussion preferences for various topic categories. Sentiment analysis was used to identify the sentiment polarity of each post and comment. The social network was used to represent the users’ interaction and emotional flows to discover the differences in participation and emotional contagion patterns between psychological and physiological disease communities. The results revealed that people affected by depression focused more on their symptoms and social relationships, while people affected by diabetes were more likely to discuss treatment and self-management behavior. In the depression community, there were obvious interveners spreading positive emotions and more core users in the negative emotional contagion network. In the diabetes community, emotional contagion was less prevalent and core users in positive and negative emotional contagion networks were basically the same. The study reveals insights into the differences between online psychological and physiological disease communities, providing a greater understanding of the users’ informational and emotional needs expressed online. These results are helpful for society to provide actual medical assistance and deploy health interventions based on disease types.
Chlamydia Species and Related Risk Factors in Poultry in North-Western Italy: Possible Bird-to-Human Transmission for C. gallinacea
Authors: Marchino Monica , Rizzo Francesca , Barzanti Paola , Sparasci Oriana Anna , Bottino Paolo , Vicari Nadia , Rigamonti Sara , Braghin Silvia , Aaziz Rachid , Vorimore Fabien , Ru Giuseppe , Laroucau Karine , Mandola Maria Lucia
Published: February 2022

Chlamydiaceae are obligatory intracellular bacteria causing acute and chronic diseases in animals and humans worldwide, with recently discovered species with a still unclear pathogenic potential (i.e., C. gallinacea). In Italy, Chlamydiaceae infections are underestimated both in animals and humans. To estimate the prevalence of Chlamydiaceae species in poultry and occupationally exposed workers on farm, a cross-sectional study was carried out in north-western Italy. A total of 2063 samples from 83 commercial and 31 backyard poultry farms were analysed using real-time PCRs for Chlamydiaceae screening and species typing. Chlamydiaceae were detected in 23 farms, with a herd prevalence of 20.2% (95%CI: 13.2–28.7), higher in backyard farms (38.7%; 95%CI: 21.8–57.8) compared to commercial ones (13.3%; 95%CI: 6.8–22.5). C. gallinacea was found in 18 chicken farms, both commercial and backyard, and C. psittaci only in 3 backyard farms. Exposure to wild birds and factors related to biosecurity resulted the main risk factors associated with Chlamydia positivity. Out of the 113 sputum samples collected from farmers, 16 tested positive to Chlamydiaceae, with a prevalence of 14.2% (95%CI: 8, 3–22). To the best of our knowledge, for the first time at international level, C. gallinacea was detected in humans with farmer positivity associated with farm infectious status, suggesting a bird-to-human transmission.
Krebs von den Lungen-6 as Disease Severity Marker for COVID-19 Patients: Analytical Verification and Quality Assessment of the Tosoh AIA-360 Compared to Lumipulse G600II
Authors: d’Alessandro Miriana , Bergantini Laura , Cavallaro Dalila , Gangi Sara , Cameli Paolo , Conticini Edoardo ,   Siena COVID Unit, Frediani Bruno , Dotta Francesco , Bargagli Elena
Published: February 2022

Background: Krebs von den Lungen-6 (KL-6) has been proposed as a disease severity marker of COVID-19. All research articles reported the KL-6 assay detected through Fujirebio reagents by Lumipulse G600/G1200 instrument. In the present study, KL-6 assay was analysed through Tosoh AIA-360 and compared with analytical results by Lumipulse G600 in a population of COVID-19 patients. Materials and methods: Sixty-four patients (median age, IQR 67 (58–76) years), all hospitalized for COVID-19 interstitial pneumonia at Siena COVID Unit. KL-6 was measured by two methods, chemiluminescence enzyme immunoassay (CLEIA) and fluorescent enzyme immunoassay (FEIA) method by Lumipulse G600 II and AIA 360 systems, respectively. Results: KL-6 concentrations evaluated by Lumipulse G600II were significantly higher in severe than those in non-severe patients (p < 0.0001) as well as evaluating by AIA360 (p < 0.0001). Receiver operating curve (ROC) curve analysis showed that KL-6 concentrations, by Lumipuse G600II, distinguished severe from non-severe COVID-19 patients with an area under the curve (AUC) of 99.8% and the best cut-off value was 448 U/mL. AUROC between severe and non-severe COVID-19 patients using T0 KL-6 concentrations by AIA360 was 97.4% and the best cut-off value was 398 U/mL. According to T0 KL-6 concentrations in COVID-19 patients, Bland–Altman difference analysis revealed a mean bias of 78 ± 174.8; while using T1 KL-6 concentrations in COVID-19 patients, Bland–Altman difference analysis revealed a mean bias of 48 ± 126 (95% limits of agreement −199–295) between the Lumipulse G600 II and the AIA360 systems. Conclusions: In conclusion, our study demonstrated that CLEIA and FEIA methods for serum KL-6 detection are comparable and reliable. KL-6 was confirmed as an easily detectable and effective biomarker to identify severe COVID-19 patients.
Impact of the COVID-19 Pandemic on the Dental Preferences of Patients in the Private Sector
Authors: Migas Klaudia , Marczak Michał , Kozłowski Remigiusz , Kot Andrzej , Wysocka Anna , Sierocka Aleksandra
Published: February 2022

Proper oral health care has an impact on the health of the entire body. The COVID-19 pandemic has affected the functioning of the healthcare sector, including dental services. The aim of this study was to analyse the behaviour of patients with regard to their use of dental services during the pandemic. The data were obtained from paper registration forms taken from five dental offices in the city of Cracow between March 2019 and February 2021. During the analysed periods, interest among first-time patients in dental services decreased to 37% (during the month when interest in dental services was at its lowest) compared to the year preceding the COVID-19 pandemic. The number of cancelled visits increased by between 15% and 50% compared to the pre-pandemic period. During the pandemic, appointments made by existing patients increased by up to 84% compared to 2019. The decision by patients to postpone dental treatment not only has adverse effects on their oral and body health, but in turn results in higher health care costs. Given the potential for another pandemic, further long-term research is required to develop and implement special protocols to make the public aware of the safety of health care.
Gender Disparities of Heart Disease and the Association with Smoking and Drinking Behavior among Middle-Aged and Older Adults, a Cross-Sectional Study of Data from the US Health and Retirement Study and the China Health and Retirement Longitudinal Study
Authors: Li Yifei , Lu Yuanan , Hurwitz Eric L. , Wu Yanyan
Published: February 2022

Heart disease remains the leading cause of death globally by gender and region. Smoking and alcohol drinking are known modifiable health behaviors of heart disease. Utilizing data from the US Health and Retirement Study and the China Health and Retirement Longitudinal Study, this study examines heart disease disparities and the association with smoking and drinking behavior among men and women in the US and China. Smoking and drinking behavior were combined to neither, smoke-only, drink-only, and both. In the US, the prevalence was higher in men (24.5%, 95% CI: 22.5–26.6%) than in women (20.6%, 95% CI: 19.3–22.1%) and a higher prevalence was found in the smoke-only group for both genders. In contrast, women in China had higher prevalence (22.9%, 95% CI: 21.7–24.1%) than men (16.1%, 95% CI: 15.1–17.2%), and the prevalence for women who smoked or engaged in both behaviors were ~1.5 times (95% CI: 1.3–1.8, p < 0.001) those who did not smoke or drink, but no statistical difference were found in men. The findings might be due to differences in smoking and drinking patterns and cultures by gender in the two countries and gender inequality among older adults in China. Culturally tailored health promotion strategies will help reduce the burden of heart disease.
Cost Implications from an Employer Perspective of a Workplace Intervention for Carer-Employees during the COVID-19 Pandemic
Authors: Ding Regina , Gafni Amiram , Williams Allison
Published: February 2022

In developed countries, population aging due to advances in living standards and healthcare infrastructure means that the care associated with chronic and degenerative diseases is becoming more prevalent across all facets of society—including the labour market. Informal caregiving, that is, care provision performed by friends and family, is expected to increase in the near future in Canada, with implications for workplaces. Absenteeism, presenteeism, work satisfaction and retention are known to be worse in employees who juggle the dual role of caregiving and paid employment, representing losses to workplaces’ bottom line. Recent discourse on addressing the needs of carer-employees (CEs) in the workplace have been centred around carer-friendly workplace policies. This paper aims to assess the potential cost implication of a carer-friendly workplace intervention implemented within a large-sized Canadian workplace. The goal of the intervention was to induce carer-friendly workplace culture change. A workplace-wide survey was circulated twice, prior to and after the intervention, capturing demographic variables, as well as absenteeism, presenteeism, turnover and impact on coworkers. Utilizing the pre-intervention timepoint as a baseline, we employed a cost implication analysis to quantify the immediate impact of the intervention from the employer’s perspective. We found that the intervention overall was not cost-saving, although there were some mixed effects regarding some costs, such as absenteeism. Non-tangible benefits, such as changes to employee morale, satisfaction with supervisor, job satisfaction and work culture, were not monetarily quantified within this analysis; hence, we consider it to be a conservative analysis.
Dispositional Mindfulness and Inhibitory Control after Perceiving Neutral, Food and Money Related Stimuli
Authors: Logemann-Molnár Zsófia , Akıl Atakan M. , Cserjési Renata , Nagy Tamás , Veres-Székely Anna , Demetrovics Zsolt , Logemann Alexander
Published: February 2022

Previous studies have shown that dispositional mindfulness is positively associated with cognitive performance, including the ability to stop behavioral actions (formally called inhibitory control). However, some studies suggest that the relationship may be context dependent. The current study addressed previous limitations and focused on the role of reward context regarding the relationship between mindfulness and inhibitory control. Seventy-five participants (31 men, 44 women) between 18–50 years old (M = 30, SD = 9) were included in the final sample. Participants filled out a self-report measure of mindfulness and performed a stop signal task with three conditions that varied in terms of reward context. In the neutral condition, go stimuli (stimuli to which a response was required) were letters; in the food and money condition, these were pictures of food and money, respectively. Results showed that inhibitory control was reduced in the money condition relative to the neutral condition (p = 0.012). Mindfulness was positively correlated with inhibitory control, but only in the money condition (p = 0.001). However, results might differ when inhibitory control is required while perceiving a learned reward-related stimulus. The latter represents an open question for future research.
Having a Break or Being Imprisoned: Influence of Subjective Interpretations of Quarantine and Isolation on Boredom
Authors: Ohlmeier Silke , Klingler Corinna , Schellartz Isabell , Pfaff Holger
Published: February 2022

Boredom has been identified as one of the greatest psychological challenges when staying at home during quarantine and isolation. However, this does not mean that the situation necessarily causes boredom. On the basis of 13 explorative interviews with bored and non-bored persons who have been under quarantine or in isolation, we explain why boredom is related to a subjective interpretation process rather than being a direct consequence of the objective situation. Specifically, we show that participants vary significantly in their interpretations of staying at home and, thus, also in their experience of boredom. While the non-bored participants interpret the situation as a relief or as irrelevant, the bored participants interpret it as a major restriction that only some are able to cope with.
Early Care and Education Center Environmental Factors Associated with Product- and Process-Based Locomotor Outcomes in Preschool-Age Children
Authors: Szeszulski Jacob , Lorenzo Elizabeth , Todd Michael , O’Connor Teresia M. , Hill Jennie , Shaibi Gabriel Q. , Vega-López Sonia , Buman Matthew P. , Hooker Steven P. , Lee Rebecca E.
Published: February 2022

Environmental characteristics of early care and education centers (ECECs) are an important context for preschool-aged children’s development, but few studies have examined their relationship with children’s locomotor skills. We examined the association between characteristics of the ECEC environment with quantitatively (i.e., product-based) and qualitatively (i.e., process-based) measured locomotor skills, using the Progressive Aerobic Cardiovascular Endurance Run (PACER) and the locomotor portion of the Children’s Activity and Movement in Preschool Study (CHAMPS) motor skills protocol (CMSP), respectively. ECEC characteristics included outdoor and indoor play environment quality, outdoor and indoor play equipment, screen-time environment quality, and policy environment quality. Mean (SD) scores for the PACER (n = 142) and CSMP (n = 91) were 3.7 ± 2.3 laps and 19.0 ± 5.5 criteria, respectively, which were moderately correlated with each other (Pearson r = 0.5; p < 0.001). Linear regression models revelated that a better policy environment score was associated with fewer PACER laps. Better outdoor play and screen-time environment quality scores and more outdoor play equipment were positively associated with higher CMSP scores. ECEC environments that reflect best practice guidelines may be opportunities for locomotor skills development in preschool-aged children. ClinicalTrials.gov Identifier: NCT03261492 (8/25/17).
Association between Maternal Exposure to Ambient Air Pollution and the Risk of Preterm Birth: A Birth Cohort Study in Chongqing, China, 2015–2020
Authors: Zhou Wenzheng , Ming Xin , Yang Yunping , Hu Yaqiong , He Ziyi , Chen Hongyan , Li Yannan , Zhou Xiaojun , Yin Ping
Published: February 2022

Recent study results on the association between maternal exposure to ambient air pollution with preterm birth have been inconsistent. The sensitive window of exposure and influence level of air pollutants varied greatly. We aimed to explore the association between maternal exposure to ambient air pollutants and the risk of preterm birth, and to estimate the sensitive exposure time window. A total of 572,116 mother–newborn pairs, daily concentrations of air pollutants from nearest monitoring stations were used to estimate exposures for each participant during 2015–2020 in Chongqing, China. We applied a generalized additive model and estimated RRs and 95% CIs for preterm birth in each trimester and the entire pregnancy period. In the single-pollutant model, we observed that each 10 μg/m3 increase in PM2.5 had a statistically significant effect on the third trimester and entire pregnancy, with RR = 1.036 (95% CI: 1.021, 1.051) and RR = 1.101 (95% CI: 1.075, 1.128), respectively. Similarly, for each 10 μg/m3 increase in PM10, there were 2.7% (RR = 1.027, 95% CI: 1.016, 1.038) increase for PTB on the third trimester, and 3.8% (RR = 1.038, 95% CI: 1.020, 1.057) increase during the whole pregnancy. We found that for each 10 mg/m3 CO increases, the relative risk of PTB increased on the first trimester (RR = 1.081, 95% CI: 1.007, 1.162), second trimester (RR = 1.116, 95% CI: 1.035, 1.204), third trimester (RR = 1.167, 95% CI: 1.090, 1.250) and whole pregnancy (RR = 1.098, 95% CI: 1.011, 1.192). No statistically significant RR was found for SO2 and NO2 on each trimester of pregnancy. Our study indicates that maternal exposure to high levels of PM2.5 and PM10 during pregnancy may increase the risk for preterm birth, especially for women at the late stage of pregnancy. Statistically increased risks of preterm birth were associated with CO exposure during each trimester and entire pregnancy. Reducing exposure to ambient air pollutants for pregnant women is clearly necessary to improve the health of infants.
What Worth the Garlic Peel
Authors: Singiri Jeevan R. , Swetha Bupur , Ben-Natan Arava , Grafi Gideon
Published: February 2022

Plants have two types of reproduction: sexual, resulting in embryo production, and asexual, resulting in vegetative bodies commonly derived from stems and roots (e.g., bulb, tuber). Dead organs enclosing embryos (DOEEs, such as seed coat and pericarp) are emerging as central components of the dispersal unit acting to nurture the embryo and ensure its survival in the habitat. Here we wanted to investigate the properties of dead organs enclosing plant asexual reproductive bodies, focusing on the garlic (Allium sativum) bulb. We investigated the biochemical and biological properties of the outer peel enclosing the bulb and the inner peel enclosing the clove using various methodologies, including bioassays, proteomics, and metabolomics. The garlic peels differentially affected germination and post-germination growth, with the outer peel demonstrating a strong negative effect on seed germination of Sinapis alba and on post-germination growth of Brassica juncea. Proteome analysis showed that dead garlic peels possess 67 proteins, including chitinases and proteases, which retained their enzymatic activity. Among primary metabolites identified in garlic peels, the outer peel accumulated multiple sugars, including rhamnose, mannitol, sorbitol, and trehalose, as well as the modified amino acid 5-hydroxylysine, known as a major component of collagen, at a higher level compared to the clove and the inner peel. Growth of Escherichia coli and Staphylococcus aureus was promoted by garlic peel extracts but inhibited by clove extract. All extracts strongly inhibited spore germination of Fusarium oxysporum f.sp. melonis. Thus, the garlic peels not only provide physical protection to vegetative offspring but also appear to function as a refined arsenal of proteins and metabolites for enhancing growth and development, combating potential pathogens, and conferring tolerance to abiotic stresses.
Theoretical Investigation on the ESIPT Process and Detection Mechanism for Dual-Proton Type Fluorescent Probe
Authors: Cao Yunjian , Yu Xiangrui , Sun Chaofan , Cui Jingang
Published: February 2022

Recently, a new fluorescent probe AE-Phoswas reported to detect the activity of alkaline phosphatases (ALP) in different living cell lines. Here, we present an in-depth computational analysis of the mechanism and source of the fluorescence of the AE-Phos probe. There is an intermediate product (AE-OH-Phos) in the experiment as well as a different configuration of products that may emit fluorescence. It is essential to investigate the origin of fluorescence and the detection mechanism of the probe, which could help us eliminate the interference of other substances (including an intermediate product and possible isomers) on fluorescence during the experiment. According to the change of geometric parameters and Infrared spectra, we deduce that the dual intramolecular hydrogen bonds of salicylaldehyde azine (SA) were enhanced at the excited state, while AE-OH-Phos was attenuated. Considering the complex ESIPT behavior of the dual proton-type probe, the potential energy surfaces were further discussed. It can be concluded that the single proton transfer structure of SA (SA-SPT) is the most stable form. Both the concerted double proton transfer process and stepwise single proton transfer process of SA were forbidden. The fluorescence for SA was 438 nm, while that of SA-SPT was 521 nm, which agrees with the experimentally measured fluorescence wavelength (536 nm). The conclusion that single proton transfer occurs in SA is once again verified. In addition, the distribution of electron-hole and relative index was analyzed to investigate the intrinsic mechanism for the fluorescence quenching of the probe and the intermediate product. The identification of the origin of fluorescence sheds light on the design and use of dual-proton type fluorescent probes in the future.
Inside out Approach to Rotator State in Hydrogen-Bonded System—Experimental and Theoretical Cross-Examination in n-Octanol
Authors: Pocheć Michał , Krupka Katarzyna M. , Panek Jarosław J. , Orzechowski Kazimierz , Jezierska Aneta
Published: February 2022

The experimental and theoretical description of premelting behavior is one of the most challenging tasks in contemporary material science. In this paper, n-octanol was studied using a multi-method approach to investigate it at macroscopic and molecular levels. The experimental infrared (IR) spectra were collected in the solid state and liquid phase at temperature range from −84∘C to −15 ∘C to detect temperature-related indicators of pretransitional phenomena. Next, the nonlinear dielectric effect (NDE) was measured at various temperatures (from −30 ∘C to −15 ∘C) to provide insight into macroscopic effects of premelting. As a result, a two-step mechanism of premelting in n-octanol was established based on experimental data. It was postulated that it consists of a rotator state formation followed by the surface premelting. In order to shed light onto molecular-level processes, classical molecular dynamics (MD) was performed to investigate the time evolution of the changes in metric parameters as a function of simulation temperature. The applied protocol enabled simulations in the solid state as well as in the liquid (the collapse of the ordered crystal structure). The exact molecular motions contributing to the rotator state formation were obtained, revealing an enabling of the rotational freedom of the terminal parts of the chains. The Car–Parrinello molecular dynamics (CPMD) was applied to support and interpret experimental spectroscopic findings. The vibrational properties of the stretching of OH within the intermolecular hydrogen bond were studied using Fourier transformation of the autocorrelation function of both dipole moments and atomic velocity. Finally, path integral molecular dynamics (PIMD) was carried out to analyze the quantum effect’s influence on the bridged proton position in the hydrogen bridge. On the basis of the combined experimental and theoretical conclusions, a novel mechanism of the bridged protons dynamics has been postulated—the interlamellar hydrogen bonding pattern, resulting in an additional OH stretching band, visible in the solid-state experimental IR spectra.
Criticality of Surface Characteristics of Intravenous Iron–Carbohydrate Nanoparticle Complexes: Implications for Pharmacokinetics and Pharmacodynamics
Authors: Funk Felix , Flühmann Beat , Barton Amy E.
Published: February 2022

Un-complexed polynuclear ferric oxyhydroxide cannot be administered safely or effectively to patients. When polynuclear iron cores are formed with carbohydrates of various structures, stable complexes with surface carbohydrates driven by multiple interacting sites and forces are formed. These complexes deliver iron in a usable form to the body while avoiding the serious adverse effects of un-complexed forms of iron, such as polynuclear ferric oxyhydroxide. The rate and extent of plasma clearance and tissue biodistribution is variable among the commercially available iron–carbohydrate complexes and is driven principally by the surface characteristics of the complexes which dictate macrophage opsonization. The surface chemistry differences between the iron–carbohydrate complexes results in significant differences in in vivo pharmacokinetic and pharmacodynamic profiles as well as adverse event profiles, demonstrating that the entire iron–carbohydrate complex furnishes the pharmacologic action for these complex products. Currently available physicochemical characterization methods have limitations in biorelevant matrices resulting in challenges in defining critical quality attributes for surface characteristics for this class of complex nanomedicines.
A Deep Learning-Based Quantitative Structure–Activity Relationship System Construct Prediction Model of Agonist and Antagonist with High Performance
Authors: Matsuzaka Yasunari , Uesawa Yoshihiro
Published: February 2022

Molecular design and evaluation for drug development and chemical safety assessment have been advanced by quantitative structure–activity relationship (QSAR) using artificial intelligence techniques, such as deep learning (DL). Previously, we have reported the high performance of prediction models molecular initiation events (MIEs) on the adverse toxicological outcome using a DL-based QSAR method, called DeepSnap-DL. This method can extract feature values from images generated on a three-dimensional (3D)-chemical structure as a novel QSAR analytical system. However, there is room for improvement of this system’s time-consumption. Therefore, in this study, we constructed an improved DeepSnap-DL system by combining the processes of generating an image from a 3D-chemical structure, DL using the image as input data, and statistical calculation of prediction-performance. Consequently, we obtained that the three prediction models of agonists or antagonists of MIEs achieved high prediction-performance by optimizing the parameters of DeepSnap, such as the angle used in the depiction of the image of a 3D-chemical structure, data-split, and hyperparameters in DL. The improved DeepSnap-DL system will be a powerful tool for computer-aided molecular design as a novel QSAR system.
Opinion: On the Way towards the New Paradigm of Atherosclerosis
Authors: Mironov Alexander , Beznoussenko Galina
Published: February 2022

Atherosclerosis is a multicausal disease characterized by the formation of cholesterol-containing plaque in the pronounced intima nearest to the heart’s elastic-type arteries that have high levels of blood circulation. Plaques are formed due to arterial pressure-induced damage to the endothelium in areas of turbulent blood flow. It is found in the majority of the Western population, including young people. This denies the monogenic mechanism of atherogenesis. In 1988, Orekhov et al. and Kawai et al. discovered that the presence of atherogenic (modified, including oxidized ones) LDLs is necessary for atherogenesis. On the basis of our discovery, suggesting that the overloading of enterocytes with lipids could lead to the formation of modified LDLs, we proposed a new hypothesis explaining the main factors of atherogenesis. Indeed, when endothelial cells are damaged and then pass through the G2 phase of their cell cycle they secrete proteins into their basement membrane. This leads to thickening of the basement membrane and increases its affinity to LDL especially for modified ones. When the enterocyte transcytosis pathway is overloaded with fat, very large chylomicrons are formed, which have few sialic acids, circulate in the blood for a long time, undergo oxidation, and can induce the production of autoantibodies. It is the sialic acids that shield the short forks of the polysaccharide chains to which autoantibodies are produced. Here, these data are evaluated from the point of view of our new model.
TAMpepK Suppresses Metastasis through the Elimination of M2-Like Tumor-Associated Macrophages in Triple-Negative Breast Cancer
Authors: Lee Chanju , Kim Soyoung , Jeong Chanmi , Cho Inhee , Jo Juyeon , Han Ik-Hwan , Bae Hyunsu
Published: February 2022

Triple-negative breast cancer (TNBC) accounts for approximately 10–15% of all breast cancer cases and is characterized by high invasiveness, high metastatic potential, relapse proneness, and poor prognosis. M2-like tumor-associated macrophages (TAMs) contribute to tumorigenesis and are promising targets for inhibiting breast cancer metastasis. Therefore, we investigated whether melittin-conjugated pro-apoptotic peptide (TAMpepK) exerts therapeutic effects on breast cancer metastasis by targeting M2-like TAMs. TAMpepK is composed of M2-like TAM binding peptide (TAMpep) and pro-apoptotic peptide d(KLAKLAK)2 (dKLA). A metastatic mouse model was constructed by injecting 4T1-luc2 cells either orthotopically or via tail vein injection, and tumor burden was quantified using a bioluminescence in vivo imaging system. We found that TAMpepK suppressed lung and lymph node metastases of breast cancer by eliminating M2-like TAMs without affecting the viability of M1-like macrophages and resident macrophages in the orthotopic model. Furthermore, TAMpepK reduced pulmonary seeding and the colonization of tumor cells in the tail vein injection model. The number of CD8+ T cells in contact with TAMs was significantly decreased in tumor nodules treated with TAMpepK, resulting in the functional activation of cytotoxic CD8+ T cells. Taken together, our findings suggest that TAMpepK could be a novel therapeutic agent for the inhibition of breast cancer metastasis by targeting M2-like TAMs.
Ca2+-Activated Chloride Channels and Phospholipid Scramblases
Authors: Pifferi Simone , Boccaccio Anna
Published: February 2022

The functional characterization of the TMEM16 protein family unexpectedly brought together two different research fields in membrane biology: anion channel and membrane lipid organization [...]
Biochemical and Structural Insights into the Winged Helix Domain of P150, the Largest Subunit of the Chromatin Assembly Factor 1
Authors: Ayoub Joëlle , Buonanno Martina , Di Fiore Anna , De Simone Giuseppina , Monti Simona Maria
Published: February 2022

The Chromatin Assembly Factor 1 is a heterotrimeric complex responsible for the nucleosome assembly during DNA replication and DNA repair. In humans, the largest subunit P150 is the major actor of this process. It has been recently considered as a tumor-associated protein due to its overexpression in many malignancies. Structural and functional studies targeting P150 are still limited and only scarce information about this subunit is currently available. Literature data and bioinformatics analysis assisted the identification of a stable DNA binding domain, encompassing residues from 721 to 860 of P150 within the full-length protein. This domain was recombinantly produced and in vitro investigated. An acidic region modulating its DNA binding ability was also identified and characterized. Results showed similarities and differences between the P150 and its yeast homologue, namely Cac-1, suggesting that, although sharing a common biological function, the two proteins may also possess different features.
Multi-Objective Optimization of a Task-Scheduling Algorithm for a Secure Cloud
Authors: Li Wei , Fan Qi , Dang Fangfang , Jiang Yuan , Wang Haomin , Li Shuai , Zhang Xiaoliang
Published: February 2022

As more and more power information systems are gradually deployed to cloud servers, the task scheduling of a secure cloud is facing challenges. Optimizing the scheduling strategy only from a single aspect cannot meet the needs of power business. At the same time, the power information system deployed on the security cloud will face different types of business traffic, and each business traffic has different risk levels. However, the existing research has not conducted in-depth research on this aspect, so it is difficult to obtain the optimal scheduling scheme. To solve the above problems, we first build a security cloud task-scheduling model combined with the power information system, and then we define the risk level of business traffic and the objective function of task scheduling. Based on the above, we propose a multi-objective optimization task-scheduling algorithm based on artificial fish swarm algorithm (MOOAFSA). MOOAFSA initializes the fish population through chaotic mapping, which improves the global optimization capability. Moreover, MOOAFSA uses a dynamic step size and field of view, as well as the introduction of adaptive weight factor, which accelerates the convergence and improves optimization accuracy. Finally, MOOAFSA applies crossovers and mutations, which make it easier to jump out of a local optimum. The experimental results show that compared with ant colony (ACO), particle swarm optimization (PSO) and artificial fish swarm algorithm (AFSA), MOOAFSA not only significantly accelerates the convergence speed but also reduces the task-completion time, load balancing and execution cost by 15.62–28.69%, 66.91–75.62% and 32.37–41.31%, respectively.
Phylogenetic Position of a New Trisetacus Mite Species (Nalepellidae) Destroying Seeds of North American Junipers and New Hypotheses on Basal Divergence of Eriophyoidea
Authors: Chetverikov Philipp E. , Rector Brian G. , Tonkel Kirk , Dimitri Lindsay , Cheglakov Denis S. , Romanovich Anna E. , Amrine James
Published: February 2022

Eriophyoid mites of the genus Trisetacus Keifer are widespread parasites of conifers. A new oligophagous species, T. indelis n. sp., was discovered severely damaging seeds of North American junipers (Juniperus osteosperma, J. occidentalis, and J. californica) in the western USA. It has two codon deletions in the mitochondrial gene Cox1 rarely detected in Eriophyoidea and includes distinct morphological dimorphism of females. A phylogenetic analysis based on amino acid alignment of translated Cox1 sequences using a large set of out-groups (a) determined that two North American congeners, T. batonrougei and T. neoquadrisetus, were the closest known relatives of T. indelis n. sp., and (b) indicated that Old and New World seed-inhabiting Trisetacus from junipers do not form a distinct clade, suggesting a possible independent transition to living in seeds of junipers in America and Eurasia by Trisetacus spp. Our analysis produced a new topology consistent with a scenario assuming gradual reduction of prodorsal shield setation in Eriophyoidea and an ancient switch from gymnosperms to other hosts. Additionally, our analysis did not support monophyly of Trisetacus; recovered a new host-specific, moderately supported clade comprising Trisetacus and Nalepellinae (Nalepella + Setoptus) associated with Pinaceae; and questioned the monophyly of Trisetacus associated with Cupressaceae.
Return to Play after SARS-CoV-2 Infection in Competitive Athletes of Distinct Sport Disciplines in Italy: A FMSI (Italian Federation of Sports Medicine) Study
Authors: Casasco Maurizio , Iellamo Ferdinando , Scorcu Marco , Parisi Attilio , Tavcar Irena , Brugin Erica , Martini Barbara , Fossati Chiara , Pigozzi Fabio
Published: February 2022

Background: SARS-CoV-2 can lead to several systemic complications, including myocardial injuries; these might be worsened by heavy physical activity. The optimal approach to cardiac risk stratification following SARS-CoV-2 infection in athletes for a safe return to play (RTP) still needs defining. The aim of this study was to assess the prevalence of abnormal RTP test results, according to the protocol of Italian Federation of Sport Medicine (FMSI), which was endorsed by the Italian Ministry of Health, potentially representing COVID-19-associated cardiac injuries. Methods: This was a prospective, multicenter, observational study. All consecutive competitive athletes who underwent COVID-19 RTP testing protocol from 1 May to 31 July 2021, across 60 Italian Centers of Sports Medicine, were enrolled in the study. Athletes were tested at least 30 days after negativization of the nasopharyngeal swab (or immediately after negativization in professional athletes or Probable Olympians). A 12-lead electrocardiography at rest and during maximal incremental exercise test with continuous O2 saturation monitoring and an echocardiographic examination were part of the protocol. In athletes with “moderate” disease (NHI classification), 24 h ECG monitoring (to be performed on a training day) and Magnetic Resonance Imaging (MRI) were also performed. Results: A total of 4143 athletes (67.8% males and 32.2% females) (53% > 18 years, 20% 18–35 years and 16% > 35 years), from more than 40 different sport disciplines, were included in the study. The mean age was 22.5 ± 13.3 years, with ages ranging from 8 to 80 years. Of these athletes, 52.3% were asymptomatic, 46.4% manifested mild symptoms, 1.1% and 0.14% had moderate or severe symptoms, respectively, while critical illness was evident in one athlete. Abnormal echocardiographic findings were detected in 80 cases (1.9%), and pericarditis in 7 cases (0.2%); all were from mildly symptomatic athletes. Arrhythmic events were recorded in 239 athletes, with 224 (5.4%) in the exercise test and 15 (0.4%) during 24 h ECG monitoring. Ventricular arrhythmias were observed in 101 (2.4%) athletes from the total population (mostly isolated or couples of premature ventricular beats): 91 in the exercise test and 10 during 24 h ECG monitoring. Cardiac magnetic resonance was performed in 34 athletes; the presence of myocarditis was confirmed in 5 athletes (0.12% of the total population, 14.7% of athletes in which MRI was performed). Conclusions: According to our results, cardiac complications from SARS-CoV-2 in asymptomatic or mildly symptomatic competitive athletes are rare, and an RTP assessment based on symptoms and ECG-monitored exercise test would ensure a safe RTP in these athletes.
Mechanism of BN-Promoting Acicular Ferrite Nucleation to Improve Heat-Affected Zone Toughness of V-N-Ti Microalloyed Offshore Steel
Authors: Shi Zhongran , Pan Tao , Li Yu , Luo Xiaobing , Chai Feng
Published: February 2022

This study examined the effect of boron (B) on the microstructure and toughness of the simulated coarse-grained heat-affected zone (CGHAZ) of normalized vanadium microalloyed offshore steel by using the welding thermal simulation method under different heat inputs for welding. The results showed that when t8/5 (the cooling time from 800 to 500 ∘C) increased from 14 s to 24 s, In the range of t8/5 of 24–44 s, the impact energy of the CGHAZ rose initially and then remained constant at around 125 J at −40 ∘C, and dropped to 79 J when t8/5 increased to 64 s. The particles (Ti,V)(C,N)-BN and BN contributed in the generation of acicular ferrite, which minimized the loss of CGHAZ toughness due to the presence of carbon. Furthermore, the microstructural parameters controlling CGHAZ toughness were the contents of the high misorientation grain boundaries and effective grain size at a tolerance angle of 15∘ at varied heat inputs.
Correction: Carmo et al. Effects of the Incorporation of Distinct Cations in Titanate Nanotubes on the Catalytic Activity in NOx Conversion. Materials 2021, 14, 2181
Authors: Carmo José Vitor C. do , Lima Cleanio L. , Mota Gabriela , Santos Ariane M. S. , Costa Ludyane N. , Ghosh Anupama , Viana Bartolomeu C. , Silva Monique , Soares João M. , Tehuacanero-Cuapa Samuel , Lang Rossano , Oliveira Alcineia C. , Rodríguez-Castellón Enrique , Rodríguez-Aguado Elena
Published: February 2022

In the original publication, there was a mistake in Figure 1 as published [...]
Finite Boundary Conditions Due to the Bar Presence in the Model of Chloride Penetration
Authors: Tavares Fabiano , Andrade Carmen
Published: February 2022

The chloride penetration is usually modelled through the application of a solution of Fick’s second law of diffusion, based on the assumption of semi-infinite boundary conditions. However, the presence of the bars, on whose surface the chlorides accumulate, makes this assumption incorrect. As the time progresses, the chlorides in the steel/concrete interface increase in concentration more than the chlorides overpassing the bar position without obstacles. This circumstance, although previously studied, has not been introduced in common practice, in spite of it supposes early reaching of the chloride threshold. The study in this paper shows a deterministic analysis of the chloride diffusion process by the finite element method (FEM) which numerically solves Fick’s second law, taking into account the accumulation of the chlorides on the bar surface. Several examples are calculated and factors between the finite/semi-infinite solutions are given. These factors depend on the cover depth and the diffusion coefficient, and with less importance, on the diameter of the bar, which make it unfeasible to propose a general trend.
Syntheses and Characterizations of CuIn1-xZnxSe2 Chalcopyrite Nanoparticles
Authors: Benameur Khedidja , Mouchaal Younes , Benchouk Kheireddine , Laafer Abdelkader , Barille Regis
Published: February 2022

CuIn1-xZnxSe2 powders with various atomic percentages (x = 0, 0.05, 0.11, 0.16 and 0.21) were synthesized with the solvothermal method using metal chlorides and ethylendiamine as sources of precursors and a solvent, respectively. The experiment aims to investigate the effect of atomic percentages of Znx compounds on the structural and optical properties of CuIn1-xZnxSe2 in order to improve future technological applications based on this material. The powders’ chalcopyrite phases were identified by X-ray diffraction. Energy dispersive X-ray spectroscopy analysis revealed the presence of Cu, In, Zn and Se with the expected atomic ratio of Zn/(In + Zn). Scanning electron microscopy and transmission electron microscopy analysis showed that the powders have large-scale desert rose-like structures. The nanopowders’ optical study by UV-visible spectrophotometry showed that the CuIn1-xZnxSe2 energy gap values increase with the molar fraction of Znx. A change from 1.15 to 1.4 eV was observed.
Microstructure and Tribological Properties of Spark-Plasma-Sintered Ti3SiC2-Pb-Ag Composites at Elevated Temperatures
Authors: Zhang Rui , Zhang Huiming , Liu Fuyan
Published: February 2022

Ti3SiC2-PbO-Ag composites (TSC-PA) were successfully prepared using the spark plasma sintering (SPS) technique. The ingredient and morphology of the as-synthesized composites were elaborately investigated. The tribological properties of the TSC-PA pin sliding against Inconel 718 alloys disk at room temperature (RT) to 800 °C were examined in air. The wear mechanisms were argued elaborately. The results showed that the TSC-PA was mainly composed of Ti3SiC2, Pb, and Ag. The average friction coefficient of TSC-PA gradually decreased from 0.72 (RT) to 0.3 (800 °C), with the temperature increasing from RT to 800 °C. The wear rate of TSC-PA showed a decreasing trend, with the temperature rising from RT to 800 °C. The wear rate of Inconel 718 exhibited positive wear at RT and negative wear at elevated temperatures. The tribological property of TSC-PA was related to the tribo-chemistry, and the abrasive and adhesive wear.
Prospects of Using Pseudobrookite as an Iron-Bearing Mineral for the Alkaline Electrolytic Production of Iron
Authors: Lopes Daniela V. , Lisenkov Aleksey D. , Ruivo Luís C. M. , Yaremchenko Aleksey A. , Frade Jorge R. , Kovalevsky Andrei V.
Published: February 2022

The alkaline electrolytic production of iron is gaining interest due to the absence of CO2 emissions and significantly lower electrical energy consumption when compared with traditional steelmaking. The possibility of using an iron-bearing pseudobrookite mineral, Fe2TiO5, is explored for the first time as an alternative feedstock for the electrochemical reduction process. To assess relevant impacts of the presence of titanium, similar electroreduction processes were also performed for Fe2TiO5·Fe2O3 and Fe2O3. The electroreduction was attempted using dense and porous ceramic cathodes. Potentiostatic studies at the cathodic potentials of −1.15–−1.30 V vs. an Hg|HgO|NaOH reference electrode and a galvanostatic approach at 1 A/cm2 were used together with electroreduction from ceramic suspensions, obtained by grinding the porous ceramics. The complete electroreduction to Fe0 was only possible at high cathodic polarizations (−1.30 V), compromising the current efficiencies of the electrochemical process due to the hydrogen evolution reaction impact. Microstructural evolution and phase composition studies are discussed, providing trends on the role of titanium and corresponding electrochemical mechanisms. Although the obtained results suggest that pseudobrookite is not a feasible material to be used alone as feedstock for the electrolytic iron production, it can be considered with other iron oxide materials and/or ores to promote electroreduction.