Miracle-dz/UniFAR-FTUs huggingface dataset:
Applications of Solution NMR in Drug Discovery

During the past decades, solution nuclear magnetic resonance (NMR) spectroscopy has demonstrated itself as a promising tool in drug discovery. Especially, fragment-based drug discovery (FBDD) has benefited a lot from the NMR development. Multiple candidate compounds and FDA-approved drugs derived from FBDD have been developed with the assistance of NMR techniques. NMR has broad applications in different stages of the FBDD process, which includes fragment library construction, hit generation and validation, hit-to-lead optimization and working mechanism elucidation, etc. In this manuscript, we reviewed the current progresses of NMR applications in fragment-based drug discovery, which were illustrated by multiple reported cases. Moreover, the NMR applications in protein-protein interaction (PPI) modulators development and the progress of in-cell NMR for drug discovery were also briefly summarized.
Study Protocol on the Validation of the Quality of Sleep Data from Xiaomi Domestic Wristbands

(1) Background: Sleep disorders are a common problem for public health since they are considered potential triggers and predictors of some mental and physical diseases. Evaluating the sleep quality of a person may be a first step to prevent further health issues that diminish their independence and quality of life. Polysomnography (PSG) is the “gold standard” for sleep studies, but this technique presents some drawbacks. Thus, this study intends to assess the capability of the new Xiaomi Mi Smart Band 5 to be used as a tool for sleep self-assessment. (2) Methods: This study will be an observational and prospective study set at the sleep unit of a hospital in A Coruña, Spain. Forty-three participants who meet the inclusion criteria will be asked to participate. Specific statistical methods will be used to analyze the data collected using the Xiaomi Mi Smart Band 5 and PSG. (3) Discussion: This study offers a promising approach to assess whether the Xiaomi Mi Smart Band 5 correctly records our sleep. Even though these devices are not expected to replace PSG, they may be used as an initial evaluation tool for users to manage their own sleep quality and, if necessary, consult a health professional. Further, the device may help users make simple changes to their habits to improve other health issues as well. Trial registration: NCT04568408 (Registered 23 September 2020).
Hair Removal With Blended 755/1064 nm Laser Energy

The 1064 nm wavelength is optimized for dark skin, but within the range of available fluences for commercially available 1064 nm devices, may not provide effective treatment for lighter hair. The 755 nm alexandrite wavelength can treat a full range of hair colors but is not ideal for darker skin. The hypothesis is that a new laser system capable of emitting 755/1064 nm wavelengths simultaneously allows for safer, effective, and less painful hair reduction over a range of skin and hair types.
Caring for victims of child maltreatment: Pediatric nurses’ moral distress and burnout

Background: Moral distress is a significant concern for nurses as it can lead to burnout and intentions to leave the profession. Pediatric nurses encounter stressful and ethically challenging situations when they care for suspected victims of child maltreatment. Data on pediatric nurses’ moral distress are limited, as most research in this field has been done in adult inpatient and intensive care units. Aim: The purpose of this study was to describe pediatric nurses’ moral distress and evaluate the impact of caring for suspected victims of child maltreatment on nurses’ moral distress, burnout, and intention to leave. Design and method: This descriptive cross-sectional correlational study was conducted in a mid-Atlantic, urban area Magnet pediatric level I trauma center that cares for over 1800 cases of suspected child maltreatment annually. An anonymous electronic survey was sent to all the nurses working at the hospital. Ethical considerations: Institutional Review Board approval was received from the first author’s university and the hospital where the study was conducted. Findings: Overall, nurses (N = 146) reported low levels of moral distress with a mean score of 59.54 (SD = 49.22) and a range of 0–300 on the Moral Distress Scale Neonatal–Pediatric version. Although the frequency of caring for suspected child maltreatment victims did not affect nurses’ moral distress, caring for victims with fatal maltreatment contributed to nurses’ intention to leave, χ2 (1) = 5.35, p = 0.02. Conclusion: The results of this study add to the understanding of moral distress in pediatric nursing. Caring for victims with fatal maltreatment impacts pediatric nurses’ intention to leave.
REDCRAFT: A computational platform using residual dipolar coupling NMR data for determining structures of perdeuterated proteins in solution

Nuclear Magnetic Resonance (NMR) spectroscopy is one of the three primary experimental means of characterizing macromolecular structures, including protein structures. Structure determination by solution NMR spectroscopy has traditionally relied heavily on distance restraints derived from nuclear Overhauser effect (NOE) measurements. While structure determination of proteins from NOE-based restraints is well understood and broadly used, structure determination from Residual Dipolar Couplings (RDCs) is relatively less well developed. Here, we describe the new features of the protein structure modeling program REDCRAFT and focus on the new Adaptive Decimation (AD) feature. The AD plays a critical role in improving the robustness of REDCRAFT to missing or noisy data, while allowing structure determination of larger proteins from less data. In this report we demonstrate the successful application of REDCRAFT in structure determination of proteins ranging in size from 50 to 145 residues using experimentally collected data, and of larger proteins (145 to 573 residues) using simulated RDC data. In both cases, REDCRAFT uses only RDC data that can be collected from perdeuterated proteins. Finally, we compare the accuracy of structure determination from RDCs alone with traditional NOE-based methods for the structurally novel PF.2048. 1 protein. The RDC-based structure of PF.2048. 1 exhibited 1.0 Å BB-RMSD with respect to a high-quality NOE-based structure. Although optimal strategies would include using RDC data together with chemical shift, NOE, and other NMR data, these studies provide proof-of-principle for robust structure determination of largely-perdeuterated proteins from RDC data alone using REDCRAFT.
LoRaWANSim: A Flexible Simulator for LoRaWAN Networks

Among the low power wide area network communication protocols for large scale Internet of Things, LoRaWAN is considered one of the most promising, owing to its flexibility and energy-saving capabilities. For these reasons, during recent years, the scientific community has invested efforts into assessing the fundamental performance limits and understanding the trade-offs between the parameters and performance of LoRaWAN communication for different application scenarios. However, this task cannot be effectively accomplished utilizing only analytical methods, and precise network simulators are needed. To that end, this paper presents LoRaWANSim, a LoRaWAN simulator implemented in MATLAB, developed to characterize the behavior of LoRaWAN networks, accounting for physical, medium access control and network aspects. In particular, since many simulators described in the literature are deployed for specific research purposes, they are usually oversimplified and hold a number of assumptions affecting the accuracy of their results. In contrast, our simulator has been developed for the sake of completeness and it is oriented towards an accurate representation of the LoRaWAN at the different layers. After a detailed description of the simulator, we report a validation of the simulator itself and we then conclude by presenting some results of its use revealing notable and non-intuitive trade-offs present in LoRaWAN. Such simulator will be made available via open access to the research community.
Detect thy family: Mechanisms, ecology and agricultural aspects of kin recognition in plants

Abstract The phenomenon that organisms can distinguish genetically related individuals from strangers (i.e., kin recognition) and exhibit more cooperative behaviours towards their relatives (i.e., positive kin discrimination) has been documented in a wide variety of organisms. However, its occurrence in plants has been considered only recently. Despite the concerns about some methodologies used to document kin recognition, there is sufficient evidence to state that it exists in plants. Effects of kin recognition go well beyond reducing resource competition between related plants and involve interactions with symbionts (e.g., mycorrhizal networks). Kin recognition thus likely has important implications for evolution of plant traits, diversity of plant populations, ecological networks and community structures. Moreover, as kin selection may result in less competitive traits and thus greater population performance, it holds potential promise for crop breeding. Exploration of these evo‐ecological and agricultural implications requires adequate control and measurements of relatedness, sufficient replication at genotypic level and comprehensive measurements of performance/fitness effects of kin discrimination. The primary questions that need to be answered are: when, where and by how much positive kin discrimination improves population performance.
Analytical Performance Specifications for 25-Hydroxyvitamin D Examinations

Currently the 25-hydroxy vitamin D (25(OH)D) concentration is thought to be the best estimate of the vitamin D status of an individual. Unfortunately, its measurement remains complex, despite recent technological advances. We evaluated the biological variation (BV) of 25(OH)D in order to set analytical performance specifications (APS) for measurement uncertainty (MU). Six European laboratories recruited 91 healthy participants. The 25(OH)D concentrations in K3-EDTA plasma were examined weekly for up to 10 weeks in duplicate on a Lumipulse G1200 (Fujirebio, Tokyo, Japan). The linear regression of the mean 25(OH)D concentrations at each blood collection showed that participants were not in a steady state. The dissection of the 10-sample collection into two subsets, namely collections 1–5 and 6–10, did not allow for correction of the lack of homogeneity: estimates of the within-subject BV ranged from 5.8% to 7.1% and the between-subject BV ranged from 25.0% to 39.2%. Methods that would differentiate a difference induced by 25(OH)D supplementation at p < 0.05 should have MU < 13.6%, while at p < 0.01, the MU should be <9.6%. The development of APS using BV assumes a steady state of patients. The findings in this study suggest that patients are not in steady state. Therefore, APS that are based on MU appear to be more appropriate.
Short‐ and long‐term carbon emissions from oil palm plantations converted from logged tropical peat swamp forest

Need for regional economic development and global demand for agro‐industrial commodities have resulted in large‐scale conversion of forested landscapes to industrial agriculture across South East Asia. However, net emissions of CO2 from tropical peatland conversions may be significant and remain poorly quantified, resulting in controversy around the magnitude of carbon release following conversion. Here we present long‐term, whole ecosystem monitoring of carbon exchange from two oil palm plantations on converted tropical peat swamp forest. Our sites compare a newly converted oil palm plantation (OPnew) to a mature oil palm plantation (OPmature) and combine them in the context of existing emission factors. Mean annual net emission (NEE) of CO2 measured at OPnew during the conversion period (137.8 Mg CO2 ha−1 year−1) was an order of magnitude lower during the measurement period at OPmature (17.5 Mg CO2 ha−1 year−1). However, mean water table depth (WTD) was shallower (0.26 m) than a typical drainage target of 0.6 m suggesting our emissions may be a conservative estimate for mature plantations, mean WTD at OPnew was more typical at 0.54 m. Reductions in net emissions were primarily driven by increasing biomass accumulation into highly productive palms. Further analysis suggested annual peat carbon losses of 24.9 Mg CO2‐C ha−1 year−1 over the first 6 years, lower than previous estimates for this early period from subsidence studies, losses reduced to 12.8 Mg CO2‐C ha−1 year−1 in the later, mature phase. Despite reductions in NEE and carbon loss over time, the system remained a large net source of carbon to the atmosphere after 12 years with the remaining 8 years of a typical plantation's rotation unlikely to recoup losses. These results emphasize the need for effective protection of tropical peatlands globally and strengthening of legislative enforcement where moratoria on peatland conversion already exist.
Notizen: Electrochemical Determination of the Free Energy of Formation of Tantalum Oxide

As it has been demonstrated by many authors, the determination of the thermodynamic stability of metaloxygen systems may be performed by electromotive force measurements across all-solid galvanic chains The electrolyte, consisting of a highly defective solid solution of refractory oxides, must exhibit a pure ionic conductivity in order to avoid the establishment of both junction potentials and irreversible polarization phenomena. The cell under investigation was:
Some studies on plasma-initiated polymerization of (MMA) and on plasma polymerized (PMMA)

Methyl methacrylate was polymerized in the liquid state by plasma initiation. The conversion curves obtained for different polymerization conditions strikingly illustrated the effects of applied vacuum, discharge period, post-polymerization, time, and temperature on monomer conversion and polymerization rate. The plasma initiated PMMA samples are not as monodisperse, as previously predicted.
Establishing Efficient Systems through Electronic Medical Records to Promote Intra-hospital Referrals of Hepatitis Virus Carriers to Hepatology Specialists: A Multicenter Questionnaire-based Survey of 1,281 Healthcare Professionals

Objective Persistent hepatitis B virus (HBV) and hepatitis C virus (HCV) infections are major causative factors of hepatic cirrhosis and hepatocellular carcinoma. However, the development of antiviral treatment has enabled their suppression. Therefore, the early detection and treatment of these infections are important. The objective of this study was to assess the level of awareness among healthcare professionals about hepatitis virus infection and electronic medical records alert system. Methods We surveyed healthcare professionals from 10 institutions with electronic medical records alert systems. All participants attended a lecture about the reactivation risk due to HBV infections, the most recent antiviral treatment for HCV infections, and the electronic medical records alert system. They participated in a questionnaire-based survey about their awareness of these infections, current status of intra-hospital referral, need for intra-hospital referrals before and after the lecture, and reasons for non-referral of patients to specialists. Results Responses were received from 1,281 healthcare professionals. Physicians and pharmacists had a high level of awareness about HBV and HCV. Among physicians, the level of awareness of those in the surgical field and other fields was significantly lower than that of the professionals in the internal medicine field. The awareness of the need to refer patients to hepatologists increased from 84.7-85.4% before to 93.0% after the lecture. The most frequent reasons for not referring patients previously were “I had no knowledge and/or interest” (28.1% of responses) and “All I did was explain the results orally” (24.2%). Conclusion More widespread education of healthcare personnel is important to increase the number of individuals receiving appropriate treatment from specialist physicians.
Synthesis and characterization of a polyamide thin film composite membrane based on a polydopamine coated support layer for forward osmosis

In this study, a facile method has been developed to prepare high performance thin film composite (TFC) forward osmosis (FO) membranes, which was conducted by coating the surface of a polysulfone (PSf) substrate with polydopamine (PDA) prior to the interfacial polymerization of trimesoyl chloride and m-phenylenediamine. The PDA coating layer was investigated by ATR-FTIR, XPS, FESEM and contact angle measurements. Results showed that the PDA layer played the following roles: (1) endowing the PSf substrate with catechol and ethylamino groups to enhance the hydrophilicity, which resulted in a significant increase in water flux; (2) facilitating the formation of a denser selective polydopamine layer during the interfacial polymerization process to enhance salt rejection. The TFC membrane based on PDA coated dual PSf surfaces showed a water flux of 43.4 LMH and a salt flux of 6.46 gMH in pressure retarded osmosis (PRO) mode using 2 M NaCl as draw solution.
Genomic and Targeted Approaches Unveil the Cell Membrane as a Major Target of the Antifungal Cytotoxin Amantelide A

Amantelide A, a polyhydroxylated macrolide isolated from a marine cyanobacterium, displays broad‐spectrum activity against mammalian cells, bacterial pathogens, and marine fungi. We conducted comprehensive mechanistic studies to identify the molecular targets and pathways affected by amantelide A. Our investigations relied on chemical structure similarities with compounds of known mechanisms, yeast knockout mutants, yeast chemogenomic profiling, and direct biochemical and biophysical methods. We established that amantelide A exerts its antifungal action by binding to ergosterol‐containing membranes followed by pore formation and cell death, a mechanism partially shared with polyene antifungals. Binding assays demonstrated that amantelide A also binds to membranes containing epicholesterol or mammalian cholesterol, thus suggesting that the cytotoxicity to mammalian cells might be due to its affinity to cholesterol‐containing membranes. However, membrane interactions were not completely dependent on sterols. Yeast chemogenomic profiling suggested additional direct or indirect effects on actin. Accordingly, we performed actin polymerization assays, which suggested that amantelide A also promotes actin polymerization in cell‐free systems. However, the C‐33 acetoxy derivative amantelide B showed a similar effect on actin dynamics in vitro but no significant activity against yeast. Overall, these studies suggest that the membrane effects are the most functionally relevant for amantelide A mechanism of action.
A Mathematical Model of a Gauze Reactor for the Ammonia Oxidation

The behaviour of an industrial reactor for the oxidation of ammonia with Pt-Rh gauzes was simulated by means of a mathematical model accounting for the axial dispersion of the components, radiative heat transmission in the reactor, and the effect of temperature on the physico-chemical properties of the reacting mixture. The effect of the preheating temperature, the input mixture composition, pressure and reactor load on the temperature distribution in the catalyst bed and on the NO yield was examined. The calculated NO yields agree well with the values actually attained in industrial reactors. The effect of the reaction mixture composition and total pressure on the yield is also consistent with observed dependences.
Changes in rheology, quality, and staling of white breads enriched with medium-polymerized inulin

The objective of this study was to evaluate the changes that occurred during processing white breads enriched with 5, 7.5, and 10% of medium-polymerized inulin (MPI). Farinographic analysis revealed that enrichment caused the development time and dough stability to increase by up to 69.9% and 62.8%, respectively, when 7.5% of MPI was incorporated into wheat flour. This indicated that the added MPI strengthened the doughs. Conversely, alveographic analysis demonstrated that MPI was harmful to the gluten network. The specific volume and humidity of breads with up to 7.5% MPI were similar to those of the control (MPI-free) bread. During bread storage for 10 days, we noticed that the retrogradation rate increased only for the bread sample with 10% MPI. However, MPI enrichment, regardless of concentration, promoted an increase in the Avrami exponent and affected bread firmness. Bread staling analysis indicated that the moisture difference between crumb and crust was higher for the MPI-enriched breads than for the control. Moreover, we prepared more consistent doughs and fresh breads with MPI contents of up to 7.5%, which presented good quality and were good fiber sources; however, we determined that inulin did not present an anti-staling effect.
The fucose‐specific lectin ANL from Aspergillus niger possesses anti‐cancer activity by inducing the intrinsic apoptosis pathway in hepatocellular and colon cancer cells

The L‐fucose‐specific lectin from Aspergillus niger (ANL), isolated from the corneal smears of a keratitis patient was reported earlier. Here, we examined the interaction of ANL with human hepatocellular and colon cancer cells, evaluated its anti‐cancer activity and diagnostic potential to detect aberrantly glycosylated tumour‐associated serum glycoproteins such as alpha‐fetoprotein (AFP). We observed that ANL strongly bound to both HepG2 and HT‐29 cell‐lines and this interaction was effectively blocked with L‐fucose and mucin in a dose and time‐dependent manner with an IC50 of 1.25 and 5 μg/mL for HepG2 and HT‐29 cells respectively at 48 hours. ANL treatment increased hypodiploidy and decreased the number of HepG2 cell in G0‐G1 phase at both 24 and 48 hours. Furthermore, ANL increased the level of apoptosis in both HepG2 and HT‐29 cells in a time‐dependent manner via enhanced production of reactive oxygen species and altered mitochondrial membrane potential, indicative of intrinsic apoptotis pathway activation. Immunoblot analysis confirmed the time‐dependent elevation of levels of cytochrome c, initiator caspase‐9 and activation of caspase‐3. ANL immunohistochemistry on colon cancer tissue and quantification of AFP in HCC patient serum samples by developing an ANL‐anti‐AFP antibody sandwich enzyme‐linked immunosorbent assay confirmed the diagnostic potential of ANL. Here, interaction of ANL with AFP could be effectively blocked in the presence of competing fucose‐bearing glycans. We found ANL to be more sensitive than Lens culinaris lectin, a well‐known fucose‐specific lectin and currently used diagnostic agent. ANL can be further explored as a diagnostic and anti‐cancer agent.