bluuebunny/crossref_metadata_2025_split huggingface dataset:
Dynamic Interactions Between Brilliant Green and MscL Investigated by Solid‐State NMR Spectroscopy and Molecular Dynamics Simulations
Authors: Ma Shaojie , Zhang Yan , Zhang Xuning , Xie Huayong , Tong Qiong , Yu Kunqian , Yang Jun 
Published: October 2022

AbstractThe mechanosensitive ion channel of large conductance (MscL) is a promising template for the development of new antibiotics due to its high conservation and uniqueness to microbes. Brilliant green (BG), a triarylmethane dye, has been identified as a new antibiotic targeted MscL. However, the detailed binding sites to MscL and the dynamic pathway of BG through the MscL channel remain unknown. Here, the dynamic interactions between BG and MscL were investigated using solid‐state NMR spectroscopy and molecule dynamics (MD) simulations. Residue site‐specific binding sites of BG to the MscL channel were identified by solid‐state NMR. In addition, MD simulations revealed that BG conducts through the MscL channel via residues along the inner surface of the pore sequentially, in which the strong hydrophobic interactions between BG and hydrophobic residues F23 and I27 in the hydrophobic gate region of the MscL channel are major restrictions. Particularly, it was demonstrated that BG activates the MscL channel by reducing the hydrophobicity of the F23 in the gate region by water molecules that are bound to BG. Taken together, these simulations and experimental data provide novel insights into the dynamic interactions between BG and MscL, based on which new hydrophobic antibiotics and adjuvants targeting MscL can be developed.
Orthogonal Crosslinking: A Strategy to Generate Novel Protein Topology and Function
Authors: Wang Zheng , Rabb Johnathan D. , Lin Qing 
Published: October 2022

AbstractCompared to the disulfide bond, other naturally occurring intramolecular crosslinks have received little attention, presumably due to their rarity in the vast protein space. Here we presented examples of natural non‐disulfide crosslinks, which we refer to as orthogonal crosslinks, emphasizing their effect on protein topology and function. We summarize recent efforts on expanding orthogonal crosslinks by using either the enzymes that catalyze protein circularization or the genetic code expansion strategy to add electrophilic amino acids site‐specifically in proteins. The advantages and disadvantages of each method are discussed, along with their applications to generate novel protein topology and function. In particular, we highlight our recent work on spontaneous orthogonal crosslinking, in which a carbamate‐based crosslink was generated in situ, and its applications in designing orthogonally crosslinked domain antibodies with their topology‐mimicking bacterial adhesins.
Photoresponsive Type III Porous Liquids
Authors: Brand Michael C. , Rankin Nicola , Cooper Andrew I. , Greenaway Rebecca L. 
Published: October 2022

AbstractPorous materials are the subject of extensive research because of potential applications in areas such as gas adsorption and molecular separations. Until recently, most porous materials were solids, but there is now an emerging class of materials known as porous liquids. The incorporation of intrinsic porosity or cavities in a liquid can result in free‐flowing materials that are capable of gas uptakes that are significantly higher than conventional non‐porous liquids. A handful of porous liquids have also been investigated for gas separations. Until now, the release of gas from porous liquids has relied on molecular displacement (e.g., by adding small solvent molecules), pressure or temperature swings, or sonication. Here, we explore a new method of gas release which involves photoisomerisable porous liquids comprising a photoresponsive MOF dispersed in an ionic liquid. This results in the selective uptake of CO2over CH4and allows gas release to be controlled by using UV light.
A novel fault classification method using reconstructed distance‐based discriminant locality preserving projection for industrial processes
Authors: Zhang Cuicui , Dong Jie , Peng Kaixiang 
Published: October 2022

AbstractFault detection and classification is a crucial issue in modern industrial processes for ensuring steady operation and high product quality. The process data collected and stored fully reflect the equipment running state and the production process. Moreover, the extracted nonlinear features can directly affect the effectiveness of the data‐driven fault classification model. In this paper, a novel fault classification method based on nonlinear feature extraction using reconstructed distance‐based discriminant locality preserving projection (RD‐DLPP) is proposed. First, a hypersphere model for each class of data is developed according to the spatial structures and classes information in high‐dimensional space. The hyperspheres are used as indicators to evaluate the discriminatory difficulty of samples. Second, the constraints of the correlations between the k‐nearest neighbour points of the sample and the hypersphere are introduced, which can efficiently reconstruct new measure metrics between the sample and its k‐nearest neighbour points. Finally, an improved fault classification model based on RD‐DLPP is established for the construction of the highly discriminant subspace. The Bayesian decision is then used to classify the samples. The feasibility and efficiency of the proposed method are verified by the Tennessee Eastman process as a case study.
Efficacy and safety of rivaroxaban versus placebo after lower extremity bypass surgery: A post hoc analysis of a “CASPAR like” outcome from VOYAGER PAD
Authors: Bonaca Marc P. , Szarek Michael , Debus E. Sebastian , Nehler Mark R. , Patel Manesh R. , Anand Sonia S. , Muehlhofer Eva , Berkowitz Scott D. , Haskell Lloyd P. , Bauersachs Rupert M. 
Published: October 2022

AbstractBackgroundThe Clopidogrel and Acetylsalicylic Acid in Bypass Surgery for Peripheral Arterial Disease (CASPAR) trial is the only large, double‐blind, placebo‐controlled trial of dual antiplatelet therapy (DAPT) versus aspirin in patients with peripheral artery disease (PAD) after lower extremity revascularization (LER). The trial was neutral for index‐graft occlusion/revascularization, amputation or death (hazard ratio [HR] 0.98, 95% confidence interval [CI] 0.78–1.23, p = .87) with an excess of global utilization of streptokinase and tissue plasminogen activator for occluded coronary arteries moderate or severe bleeding (HR 2.84, 95% CI 1.32–6.08, p = .007).Hypothesis and MethodsVOYAGER‐PAD demonstrated that rivaroxaban significantly reduces acute limb ischemia (ALI), major amputation, myocardial infarction (MI), stroke and CV death but increased bleeding. The relative efficacy and safety of rivaroxaban in a CASPAR like population and for similar outcomes is unknown. The current analysis is a post‐hoc exploratory analysis of a “CASPAR like” composite of ALI, unplanned index limb revascularization (UILR), amputation or CV death in surgical patients.ResultsIn the 2185 who underwent surgical LER, rivaroxaban reduced the CASPAR endpoint at 1 (HR 0.76, 95% CI 0.62−0.95, p = .0133) and 3 years (HR 0.84, 95% CI 0.71−1.00, p = .0461, Figure). There were similar reductions in composites of ALI, amputation or CV death (HR 0.79, p = .0228) and ALI, UILR, amputation, MI, IS or CV death (HR 0.85, p = .0410).ConclusionsThe combination of rivaroxaban and aspirin significantly reduces ischemic outcomes in patients with PAD after LER. Although no formal head‐to‐head comparison exists, in a similar population and for similar outcomes, this regimen demonstrated benefit where trials of DAPT were neutral. These data suggest that factor Xa inhibition may provide specific benefits in this population and that DAPT should not be considered a proven substitution.
Patients with completely resected nongenitourinary low‐risk embryonal rhabdomyosarcoma are candidates for reduced duration low‐intensity chemotherapy
Authors: Bisogno Gianni , Fuchs Joerg , Dasgupta Roshni , Ferrari Andrea , Haduong Josephine H. , Rogers Timothy , Walterhouse David O. , Coppadoro Beatrice , Xue Wei , Vokuhl Christian , Hawkins Douglas S. , Seitz Guido , Merks Johannes H. M. , Sparber‐Sauer Monika , Venkatramani Rajkumar 
Published: October 2022

AbstractBackgroundThe survival of patients with localized embryonal rhabdomyosarcoma (RMS) completely resected at diagnosis is greater than 90%. Most patients have paratesticular, uterine, or vaginal RMS, limiting specific analyses of RMS localized in other anatomic regions. This international study was conducted to define the outcome for completely resected embryonal RMS at sites other than paratesticular, uterine, or vaginal primary sites.MethodsA total of 113 patients aged 0–18 years were identified who were enrolled from January 1995 to December 2016 in Children's Oncology Group (COG) (64 patients) and European protocols (49). Genitourinary nonbladder and prostate RMS were excluded. The recommended chemotherapy was vincristine and actinomycin‐D (VA) for 24 weeks or ifosfamide plus VA in the European protocols and VA for 48 weeks or VA plus cyclophosphamide in the COG protocols.ResultsThe most common primary sites were nonparameningeal head and neck (40.7%), other (23.9%), and extremities (20.4%). In the COG studies, 42% of patients received VA and 58% VA plus cyclophosphamide. In Europe, 53% received VA and 47% ifosfamide plus VA. With a median follow‐up of 97.5 months, the 5‐year progression‐free and overall survival was 80.0% (71.2%–86.4%) and 92.5% (85.6%–96.2%), respectively, without significant differences between chemotherapy regimens. Tumor size (< or >5 cm) significantly influenced overall survival: 96.2% (88.6%–98.8%) vs. 80.6% (59.5%–91.4%), respectively (p = .01).ConclusionsSurvival of patients with nonalveolar RMS completely resected at diagnosis is excellent among tumors arising from nonparatesticular, uterine, and vaginal sites, and patients may be treated successfully with low‐intensity chemotherapy. To reduce the burden of treatment, VA for 24 weeks may be considered in children with tumors <5 cm.
Covalent Organic Frameworks Based Inorganic/Organic Composite Materials for Photocatalytic Applications
Authors: Xiao Mingjiao , Wei Yanze , Yu Ranbo 
Published: October 2022

AbstractAs a rising class of functional porous organic materials with tunable pore structures and flexible chemical environments, covalent organic frameworks (COFs) have demonstrated their tremendous potential in numerous applications, such as adsorption, water purification, heterogeneous catalysis, and organic electronics. In the field of photocatalytic applications, the association of emerging COFs with traditional inorganic catalysts can effectively combine the functionality of COFs with the stability of their inorganic counterparts to construct efficient and stable composite photocatalysts. A rapidly growing new field has been established regarding COFs‐based inorganic/organic hybrid photocatalysts, which call for a timely review to summarize recent developments. In this contribution, we revisit this promising composite photocatalysts by emphasizing some recent breakthroughs in synthetic strategies and the enhanced performance in various photocatalytic applications. Simultaneously, the mechanisms of performance improvement are elucidated by analyzing the interactions between the inorganic and organic counterparts. We hope general tactics could be inspired for directing open considerations for the future design of photocatalysts and their practical implementations.
Pharmacokinetic and Pharmacodynamic Modeling and Simulation Analysis of Prasugrel in Healthy Male Volunteers
Authors: Kim Mi‐Jo , Kim Hyungsub , Lee Sang‐Min , Choi Hee‐Youn , Kim Yo‐Han , Choi Seung Chan , Kim Eun‐Hwa , Park Hyun‐Jung , Lim Hyeong‐Seok 
Published: October 2022

AbstractThis study evaluated the pharmacokinetics and pharmacodynamics of the antiplatelet agent prasugrel, and explored its optimal dose regimens via modeling and simulation using NONMEM. We measured platelet aggregation and the serial plasma concentrations of the inactive (R‐95913) and active metabolites (R‐138727) of prasugrel after a single oral dose of 10–60 mg in 20 healthy adult male volunteers. A pharmacokinetic model for R‐95913 and R‐138727, and a pharmacodynamic model between the concentration of R‐138727 and maximal platelet aggregation measured by light transmittance were constructed. The predictability of the model for platelet aggregation was evaluated by comparing the model prediction values with the observed ones not used in the construction of the model. Pharmacokinetic data were best described by a 3‐compartment models for R‐95913, a 1‐compartment model for R‐138727 with transit compartment model for absorption delay, and first‐pass metabolic conversion of R‐95913 into R‐138727 during absorption. The association–dissociation model between R‐138727 and its receptor in platelets was applied for the inhibitory effect of prasugrel on platelet aggregation. Prasugrel rapidly inhibited platelet aggregation after oral administration, with a prolonged duration of action; however, the concentration of the active metabolite decreased rapidly, which may have been due to the slow dissociation rate of R‐138727 from its target receptor in platelets. The external validation suggests that our model could be used to individualize prasugrel treatment in various clinical situations. Simulation showed rapid onset of inhibitory effect with great magnitude and consistent inhibition after therapeutic dose of prasugrel.
Deep neural network based interactive fuzzy Bayesian search algorithm for low‐cost smart farming automation model
Authors: Sivaraj Aparna , Palanisamy Valarmathie 
Published: October 2022

SummaryOne of the most significant factors that influence the globalized economy is agriculture. In order to address the requirement of increasing populations in terms of food necessities, modernizations and technological progressions in agriculture, it is necessary to implement a smart agricultural system. Various traditional techniques are still utilized by the farmers and their intuition in agriculture is not enough to furnish and deliver various issues namely soil management, plant disease identification, weed management, irrigation management, and so forth. Therefore, in this paper, a low‐cost smart farming automation system is evaluated and presented. Since the development of a smart farming automation system minimizes the labor cost and enhances agricultural production level, this paper proposes a deep neural network based Interactive fuzzy Bayesian search (DNN‐IFBS) algorithm for a low‐cost smart farming automation system. In addition to this, the crop water stress index (CWSI) is computed to determine the water status of the plant by employing solar irradiation, canopy temperature, and so forth. The data for analysis is collected simultaneously from three cameras containing image resolutions of about 650 × 460 pixels each. Two different plants namely the melon and sesame are utilized as datasets for experimentation. Finally, the performances of the proposed approach are determined according to the statistical performance measures namely accuracy, specificity as well as F‐measure. The comparative analysis is carried out to evaluate the effectiveness of the proposed system. From the evaluation results, the accuracy rate obtained for the proposed approach is 98.7%.
Optimal AdaBoost kernel support vector machine for monitoring arrhythmia patients utilizing Internet of Things‐cloud environment
Authors: Hemalatha M. 
Published: October 2022

SummaryIn general, heart disease is considered as the most severe disease that results in high mortality rate globally. An arrhythmia is one type of heart disease caused due to asymmetrical heartbeat rhythm rate (i.e., heartbeat will be too slow or too fast). The generation of IoT devices as well as ECG signals is capable of tracking the heart rhythm of the patients consistently. Even though, analyzing ECG signals using cloud‐based techniques achieves a certain accuracy level with high latency. Then by evaluating the ECG signals with fog‐based approaches minimizes the latency but the computing capability is minimum. Therefore, wearable devices and fog devices are linked directly to attain high service quality with minimum latency. To conquer such drawbacks, this article proposes a novel AdaBoost kernel support vector machine‐based remora optimization (AKSVM based RO) algorithm to analyze the ECG signals and to initiate the crisis with minimum time delay. The proposed approach predicts the ECG signals of arrhythmia affected persons from an IoT wearable device. In addition to this, the proposed AKSVM‐RO approach is more feasible to deploy in fog environment. Also, it assists in optimizing the time delay in calling the ambulance service during emergency situations. Finally, the experimental investigations are conducted for various approaches with respect to simulation measures to minimize the latency and accuracy of the proposed system.
Comparison between ozone and CHX gel application for reduction of pain and incidence of dry socket after lower third molar removal
Authors: Ahmedi Jehona , Agani Zana , Ademi Abdyli Resmije , Prekazi Loxha Mergime , Hamiti‐Krasniqi Vjosa , Rexhepi Aida , Stubljar David 
Published: October 2022

AbstractObjectivesThe aim of this study is to evaluate the efficacy between ozone gas and 1% chlorhexidine (CHX) gel in the incidence of dry socket after surgical extraction of impacted lower third molars.Material and MethodsOverall, 30 patients of both genders were included in the study, with indication of surgical extraction of lower third molar, positioned similarly after being clinically and radiographically checked by X‐ray and orthopantomography. Each patient was subjected to both groups in separate sessions: treated with ozone gas and with CHX gel 1%. Data on pain intensity, number of taken analgesics‐painkillers, and dry socket were recorded for 48 h and at Day 7.ResultsOzone gas and CHX gel effectively reduced pain intensity and prevented dry socket. The number of taken analgesics 48 h and 7 days after surgery showed no statistical significance. The same was observed for the distribution of pain. Only one patient reported the occurrence of dry socket 7 days after the surgical extraction.ConclusionsOzone gas and CHX 1% gel are both efficient in decreasing postoperative symptoms and incidence rates of dry socket, but in comparison to each other, the use of ozone gas is showing a bit better prevention capability.
N,N‐Diformylmescaline: A novel analogue of mescaline detected in Queensland
Authors: Gallagher Ryan , McLaughlin Maddison G. , Blakey Karen , Wermuth Urs D. , Boyd Sue , McGowan Jenny 
Published: October 2022

AbstractN,N‐Diformylmescaline, a novel analogue of mescaline, has recently been detected in Australia in two unrelated seizures. To confirm the identification, a three‐step synthesis from 3,4,5‐trimethoxyphenylacetic acid was devised. However, purification of the final product proved problematic with the compound prone to degradation in solution. Analysis of the compound by LC–MS indicated that the compound was unstable under acidic and basic conditions, breaking down to N‐formylmescaline. Further degradation to mescaline was observed when the compound was dissolved in hydrochloric acid for an extended period of time suggesting that N,N‐diformylmescaline may be a prodrug for mescaline. The GC–MS, NMR and FTIR data for the seized compound are presented along with details of the synthesis and studies of the compound's stability in solution.
High predation risk decimates survival during the reproduction season
Authors: Smolinský Radovan , Hiadlovská Zuzana , Maršala Štěpán , Škrabánek Pavel , Škrobánek Michal , Martínková Natália 
Published: October 2022

Abstract

Predators attack conspicuous prey phenotypes that are present in the environment. Male display behavior of conspicuous nuptial coloration becomes risky in the presence of a predator, and adult males face higher predation risk. High predation risk in one sex will lead to low survival and sex ratio bias in adult cohorts, unless the increased predation risk is compensated by higher escape rate.

Here, we tested the hypothesis that sand lizards (Lacerta agilis) have sex‐specific predation risk and escape rate. We expected the differences to manifest in changes in sex ratio with age, differences in frequency of tail autotomy, and in sex‐specific survival rate.

We developed a statistical model to estimate predation risk and escape rate, combining the observed sex ratio and frequency of tail autotomy with likelihood‐based survival rate. Using Bayesian framework, we estimated the model parameters. We projected the date of the tail autotomy events from growth rates derived from capture–recapture data measurements.

We found statistically stable sex ratio in age groups, equal frequency of tail regenerates between sexes, and similar survival rate. Predation risk is similar between sexes, and escape rate increases survival by about 5%. We found low survival rate and a low number of tail autotomy events in females during months when sand lizards mate and lay eggs, indicating high predator pressure throughout reproduction. Our data show that gravid females fail to escape predation.

The risks of reproduction season in an ectotherm are a convolution of morphological changes (conspicuous coloration in males and body allometry changes in gravid females), behavior (nuptial displays), and environmental conditions which challenge lizard thermal performance. Performance of endotherm predators in cold spring months endangers gravid females more than displaying males in bright nuptial coloration.
Attenuation band impedance matched BRF for measurements of electromagnetic noise
Authors: Hayashi Jun , Nikawa Yoshio 
Published: October 2022

AbstractWireless communication devices such as wireless LANs and RFIDs are essential for smart home appliances and IoT (Internet of Things) devices in Smart Cities. When measuring the high‐frequency noise generated by devices, wireless signals of wireless communication devices and high‐frequency noise are measured at the same time. As a result, spectrum analyzers have insufficient dynamic range, or the excess signal from wireless communication devices causes harmonic distortion of the mixer inside the receiver, resulting in inaccurate measurements. Accordingly, a band rejection filter (BRF) is required to attenuate the radio signal. CISPR 16‐2‐3:2016+A1: 2019 assumes that impedances are matched for measurement, so if the impedance mismatch is large, the expanded uncertainty specified in CISPR 16‐4‐2:2011+A1:2014+A2:2018 increases. In this study, we propose a new BRF with impedance matching in the attenuation range and show its principle. As a result, the extended uncertainty could be reduced to 3.96 dB for the BRF of this study compared to 10.63 dB for the conventional BRF. In addition, the method comparison of CISPR 16‐2‐3:2016+A1: 2019 and vector network analyzer shows that the difference in attenuation of the conventional BRF was about −0.8 to 3.3 dB, whereas the BRF in this study were about −0.2 to 0.3 dB. The reduction of the expanded uncertainty and the good measurement results confirm the high usefulness of the CISPR 16‐2‐3 measurement system for the measurement of weak electromagnetic noise.