bluuebunny/crossref_metadata_2025_split huggingface dataset:
Inhibition of α‐glucosidase by Cyclocarya paliurus based on HPLC fingerprinting integrated with molecular docking and molecular dynamics
Authors: Chai Shan‐Shan , Cai Jia‐Han , Luo Jia‐Hui , Zhao Bi‐Xin , Wu Zhi‐Min , Liu Xiao‐Tong , Tian Hui , Zeng Yu 
Published: June 2022

AbstractCyclocarya paliurus (CP) extracts have been shown to lower sugar and lipid levels in blood, but the material basis is not clear. We analyzed CP aqueous extracts using high‐performance liquid chromatography “fingerprinting”, checked their pharmacological parameters using virtual screening, and undertook molecular docking and molecular dynamics simulations. Also, the inhibitory effects of CP components upon α‐glucosidase in vitro were evaluated. Fingerprinting and virtual screening showed that the aqueous extract of CP contained the active components protocatechuic acid, chlorogenic acid, caffeic acid and rutin, which were safe and had no side effects in vivo. Molecular docking and molecular dynamics simulations showed that chlorogenic acid and rutin might have a potent inhibitory effect on α‐glucosidase. An enzyme‐activity assay in vitro showed that the half‐maximal inhibitory values of chlorogenic acid and rutin were 398.9 and 351.8 μg/ml, respectively. Chlorogenic acid and rutin had an inhibitory effect on α‐glucosidase. Cyclocarya paliurus could be developed as a natural α‐glucosidase inhibitor.
Crowd navigation in an unknown and complex environment based on deep reinforcement learning
Authors: Sun Libo , Qu Yuke , Qin Wenhu 
Published: June 2022

AbstractWe propose a virtual crowd navigation approach based on deep reinforcement learning to improve the adaptability of virtual crowds in an unknown and complex environment. To address the problem of local optimum or slow iteration or even failure to converge due to sparse rewards in complex environments, we integrate the curiosity‐driven mechanism, the key navigation points acquisition and the failure path penalty method in addition to combining long short‐term memory networks, dynamic obstacle collision prediction with proximal policy optimization algorithms, which realizes the crowd navigation in a complex environment. The experimental results show that the proposed approach can simulate the motions of virtual crowds in various dynamic and complex scenarios without the environment modeling. The use of continuous action space also ensures that the movement trajectories of the virtual crowds are more realistic and natural. Furthermore, our approach can provide analysis and demonstration tools for a variety of independent collaborations such as competition and cooperation of group intelligence in an open and dynamic environment.
Functional narrative animation as visual feedback for interactions in 3D visualization
Authors: Li Tiemeng , Zhu Yangyang 
Published: June 2022

AbstractVisual feedback can help users understand the function, state, and outcome of a system during the pre‐, mid‐, and post‐interaction phases. Current visual feedback in 3D visualization scenarios takes less account of information transfer in terms of appearance design and dynamic behavior, which results in visual feedback being presented in a more engineered form and conveying simple information. For these issues, we proposed the concept and method of functional narrative animation as visual feedback for interactions in 3D visualization. We also provided a set of Unity‐based animation library and a plugin tool for configuring the animations. Finally, through user experiments and interviews, we analyzed the role of functional narrative animation as in the interactive visual feedback for 3D visualizations and make corresponding design recommendations.
Muscle‐driven virtual human motion generation approach based on deep reinforcement learning
Authors: Qin Wenhu , Tao Ran , Sun Libo , Dong Kaiyue 
Published: June 2022

AbstractWe propose a muscle‐driven motion generation approach to realize virtual human motion with user interaction and higher fidelity, which can address the problem that the joint‐driven fails to reflect the motion process of the human body. First, a simplified virtual human musculoskeletal model is built based on human biomechanics. Then, a hierarchical policy learning framework is constructed including motion tracking layer, SPD controller and muscle control layer. The motion tracking layer is responsible for mimicking reference motion and completing control command, using proximal policy optimization to train the policy; the muscle control layer is aimed to minimize muscle energy consumption and train the policy based on supervised learning; the SPD controller acts as a link between the two layers. At the same time, we integrate the curriculum learning to improve the efficiency and success rate of policy training. Simulation experiments show that the proposed approach can use motion capture data and pose estimation data as reference motions to generate better and more adaptable motions. Furthermore, the virtual human has the ability to respond to the user control command during the motion, and can complete the target task successfully.
Tailored Phenyl Esters Inhibit ClpXP and Attenuate Staphylococcus aureus α‐Hemolysin Secretion
Authors: Schwarz Markus , Hübner Ines , Sieber Stephan A. 
Published: June 2022

AbstractNovel strategies against multidrug‐resistant bacteria are urgently needed in order to overcome the current silent pandemic. Manipulation of toxin production in pathogenic species serves as a promising approach to attenuate virulence and prevent infections. In many bacteria such as Staphylococcus aureus or Listeria monocyotgenes, serine protease ClpXP is a key contributor to virulence and thus represents a prime target for antimicrobial drug discovery. The limited stability of previous electrophilic warheads has prevented a sustained effect of virulence attenuation in bacterial culture. Here, we systematically tailor the stability and inhibitory potency of phenyl ester ClpXP inhibitors by steric shielding of the ester bond and fine‐tuning the phenol leaving group. Out of 17 derivatives, two (MAS‐19 and MAS‐30) inhibited S. aureus ClpP peptidase and ClpXP protease activities by >60 % at 1 μM. Furthermore, the novel inhibitors did not exhibit pronounced cytotoxicity against human and bacterial cells. Unlike the first generation phenylester AV170, these molecules attenuated S. aureus virulence markedly and displayed increased stability in aqueous buffer compared to the previous benchmark AV170.
Recent advancements in the development of multigrain bread
Authors: Mir Shabir Ahmad , Farooq Saqib , Shah Manzoor Ahmad , Sofi Sajad Ahmad , Dar B. N. , Sunooj Kappat V. , Mousavi Khaneghah Amin 
Published: June 2022

AbstractBackground and ObjectivesMultigrain bread is bread prepared from multiple flours of different cereals. This review aims to assess the technological and nutritional properties of multigrain doughs and bread and discuss challenges and opportunities.FindingIncreased consumer awareness of healthy nutrition urges the demand for beneficial health foods in the market. The primary aim of developing multigrain bread is to take care of the expanding demand for a healthy diet concerning the economy and exploit minor cereals. Multigrain bread includes grains such as wheat, rice, barley, oat, maize, rye, pseudocereals, and pulses and allows the development of products with enhanced nutritional profiles. Combining flours with differences in composition significantly affects the water absorption behavior and ultimately leads to a difference in dough handling and nutritional properties. Bread prepared from multigrain is nutritionally superior to 100% wheat‐based bread. Sometimes the development of multigrain products is a technological challenge as various grains are used, different in composition and nature, which affects the color, texture, and sensory attributes.ConclusionConsumer preference for multigrain bread increases due to its high nutritional profile and potential health benefits.
The optimized biocatalytic synthesis of (S)‐methyl 2‐chlorobutanoate by Acinetobacter sp. lipase
Authors: Lu Yuele , Zhan Rong , Song Beibei , Zhou Yaoyao , Zhu Linjiang , Chen Hanchi , Chen Xiaolong 
Published: June 2022

AbstractEpilepsy is a chronic disease caused by sudden abnormal discharge of brain neurons, leading to transient brain dysfunction. Levetiracetam, developed by the UCB company in Belgium, is an effective drug for the treatment of epilepsy. (S)‐Methyl 2‐chlorobutanoate is an important chiral building block of levetiracetam, which has attracted a great deal of attention. In this study, a strain of lipase‐produced Acinetobacter sp. zjutfet‐1 was screened from soil samples. At optimized conditions for fermentation and biocatalysis, the bacterial lipase exhibited high catalytic activity for hydrolysis and stereoselectivity toward racemic methyl 2‐chlorobutanoate. When the enzymatic reaction was carried out in 6% of racemic substrate, the enantiomeric excess (e.e.s) reached more than 95%, with a yield of over 86%. Therefore, this lipase can efficiently resolve racemic methyl 2‐chlorobutanoate and obtain (S)‐methyl 2‐chlorobutanoate, which presents great potential in the industrial production of levetiracetam.
Peach Gum‐Derived S,N Co‐Doped Nanoporous Carbon Coupled with Layered Double (Ni, Fe) Hydroxide for Efficient Bifunctional Oxygen Electrocatalysis in Zn‐Air Batteries
Authors: Wang Luyuan , Zhu Jingwen , Zhu Sijie , Lu Liujie , Zhu Ping , Zhao Xinsheng , Liu Sa 
Published: June 2022

AbstractLow‐cost and high activity bifunctional oxygen electrocatalysts are at the heart of developing advanced rechargeable Zn‐air batteries (ZABs), but the challenges are great. Herein, a highly efficient hybrid catalyst, consisting of S, N co‐doped nanoporous carbon (SNC) coupled within‐situgrowth layered double (Ni, Fe) hydroxide (LDH), was derived from the biomass peach gum by a series of treatments, including hydrothermal carbonization, alkali activation, S/N co‐doping and metal‐coprecipitation process. Benefiting from the coexistence of active sites for oxygen reduction reaction (ORR) and oxygen evolution reaction (OER), the hybrid (NiFe‐LDH/SNC) reveals excellent bifunctional electrocatalytic activity with a small ΔEof 794 mV. Furthermore, as the cathode bifunctional catalyst for ZAB, the battery with NiFe‐LDH/SNC displays a large open‐circuit voltage of 1.36 V, a high power density/specific capacity of 100 mW cm−2/816 mAh gZn−1, and superior cycling durability up to 500 h at a charge/recharge current density of 2 mA cm−2, indicating its great application potential in the rechargeable metal‐air batteries.
Deleterious Effects of Halides and Solvents used in Electronic Device Fabrication on the Integrity of Copper Iodide Thin‐Films**
Authors: Smith Emily , Venkataraman D. 
Published: June 2022

AbstractCopper iodide (CuI) is a promising material for use as hole‐transport layers in electronic devices due to their solution processability and efficient hole conductivity. CuI has a rich chemistry with halide salts and solvents to which it may be exposed during device fabrication. Thus, care must be taken during device fabrication when CuI is used. We present a study using CuI as a hole transport layer in a p‐i‐n perovskite photovoltaic architecture. We studied how each of the components present in the perovskite precursor solution impacts the integrity of CuI films using power x‐ray diffraction, UV‐vis spectroscopy and impedance spectroscopy. Based on these studies, we show that DMSO, mixtures of γ‐butyrolactone:DMSO (v/v 7 : 3) and DMF:DMSO (v/v 8 : 2), and iodide ions can dissolve the CuI layer. We also how that by coating a layer of copper(II) acetate and utilizing the known Cu(II)/Cu(I) redox chemistry with iodide ions, we can preserve CuI in the presence of halide salts and solvents.
5‐(Chloromethyl)Furfural as a Potential Source for Continuous Hydrogenation of 5‐(Hydroxymethyl)Furfural to 2,5‐Bis(Hydroxymethyl)Furan
Authors: Park Dongwoon , Lee Soohyeon , Kim Jinsung , Yeong Ryu Ga , Suh Young‐Woong 
Published: June 2022

Abstract5‐(Chloromethyl)furfural (CMF) is cheaper than sugars, because it can be obtained from biomass waste. Herein, the stepwise conversion of CMF to 2,5‐bis(hydroxymethyl)furan (BHMF) via 5‐(hydroxymethyl)furfural (HMF) was demonstrated for the first time. The purified CMF was hydrolyzed in continuous mode followed by extraction with ethyl acetate (EA), resulting in a HMF yield of 70 mol%. The following factors were assessed during continuous hydrogenation of the produced HMF: the presence of EA in the reaction solvent, HMF concentrations of up to 10 wt% in the feed, the mass production of mesoporous Cu‐Al2O3 (meso‐CuA‐kg), the shaping of meso‐CuA‐kg into cylindrical pellets, and the setup of the catalytic reactor. Through these efforts, the hydrogenation of HMF over meso‐CuA‐kg could be sustained for 100 h under the above optimized conditions, affording BHMF in 98 % yield. The approach described in this study can greatly contribute to the value‐added transformation of CMF into HMF and BHMF.
Superior Photodynamic Therapy of Colon Cancer Cells by Selenophene‐BODIPY‐Loaded Superparamagnetic Iron Oxide Nanoparticles
Authors: Ozvural Sertcelik Kubra Nur , Karaman Osman , Almammadov Toghrul , Gunbas Gorkem , Kolemen Safacan , Yagci Acar Havva , Onbasli Kubra 
Published: June 2022

AbstractDevelopment of targeted nanoparticles as carriers to deliver photosensitizers to cancer cells is highly beneficial for ensuring the expected therapeutic outcome of photodynamic therapy. Herein, polyacrylic acid (PAA) coated superparamagnetic iron oxide nanoparticles (SPIONs), conjugated with endothelial growth factor receptor (EGFR) targeting Cetuximab (Cet) were loaded with a BODIPY‐based (BOD‐Se‐I) photosensitizer (Cet‐PAA@SPION/BOD‐Se‐I) to achieve enhanced and selective photodynamic therapy on colon cancer cells. In vitro studies showed that Cet‐PAA@SPION/BOD‐Se‐I improved phototoxicity dramatically compared to free BOD‐Se‐I on the HT29 cell line due to high uptake of the photosensitizer via endothelial growth factor receptor. Most importantly, the developed nano‐agent completely eliminated the phototoxicity of BOD‐Se‐I on the healthy L929 cell line.
Cost‐effective Purification of Membrane Proteins using a Dual‐detergent Strategy
Authors: Brahma Rupasree , Raghuraman H. 
Published: June 2022

AbstractUnderstanding the mechanisms of membrane protein function is critical for biomedical research and drug discovery as membrane proteins constitute ∼30% of the proteins encoded by the genomes of both lower and higher organisms and are targets for two‐thirds of approved drugs worldwide. Significant progress has been made in engineering host expression systems for large‐scale production of membrane proteins and in determining their three‐dimensional high‐resolution structures. Despite these efforts, the study of membrane proteins at the atomic level is challenging due to poor expression and extraction, low yields of functional protein, and the complexity and heterogeneity of source membranes. Structural and spectroscopic studies of any membrane protein require that the protein be extracted from its native membranes into a membrane‐mimetic stable environment, which is often achieved by the use of detergents. Unfortunately, there is no magic detergent that can extract all membrane proteins and successful extraction often requires a thorough screen of detergents. Furthermore, membrane protein purification in general and the detergents used are very expensive, which puts a financial constraint on sophisticated membrane protein studies. To overcome this hurdle, a dual‐detergent strategy has recently been developed and successfully applied to purify various classes of pure, stable, and functionally relevant membrane proteins in a cost‐effective manner. This strategy uses an inexpensive detergent for solubilization of the desired protein from membranes and a second detergent during protein purification. In the Basic Protocol, we describe the dual‐detergent strategy to significantly reduce the overall purification cost of a bacterial membrane protein using the magnesium ion channel MgtE as an example. Support Protocols are also provided for selecting a suitable E. coli strain for protein expression and the optimal detergent(s) for membrane protein solubilization. © 2022 Wiley Periodicals LLC.Basic Protocol: Expression, membrane solubilization, and cost‐effective purification of MgtESupport Protocol 1: Selecting a suitable E. coli strain for optimal protein expressionSupport Protocol 2: Identification of suitable detergents for membrane protein solubilization
Implant‐abutment emergence angle and profile in relation to peri‐implantitis: A systematic review
Authors: Soulami Sara , Slot Dagmar E. , van der Weijden Fridus 
Published: June 2022

AbstractStatementThe aim of this systematic review is to analyze literature regarding the relationship between the implant‐abutment emergence angle (EA) and implant emergence profile (EP) and the prevalence of peri‐implantitis.MethodsPubMed and the Cochrane Library were searched for studies from initiation up to April 2022. Studies describing the EA and EP in association with peri‐implantitis were considered eligible for this review and selected for inclusion in this review if implant groups with wide and narrow EA and different EP types were described.ResultsSearches in PubMed and the Cochrane Library led to 1116 unique titles and the inclusion of three studies. These concerned 168–349 implants. Two studies presented the mean prevalence of peri‐implantitis which was 16.7% and 24.8% at the implant level. Both studies showed a significant relationship between peri‐implantitis in bone‐level implant groups with an EA above 30° compared to implants with an EA below 30°. A third study presented marginal bone loss which tended to be smaller when the EA was around 20°–40°. In one of the three included studies, the prevalence of peri‐implantitis was significantly higher if implants had a convex EP compared to a concave or straight EP. Another study showed a significantly higher prevalence of peri‐implantitis in implants with a convex EP compared to other EP types, if combined with an EA above 30°.ConclusionsThree eligible studies were found. Reported associations should therefore be considered with caution. Synthesis suggests an association between a larger EA (>30°) and a higher prevalence of peri‐implantitis or marginal bone loss compared to a smaller EA (<30°). A convex EP may also be associated with a higher prevalence of peri‐implantitis. However, causality remains a question.
Bifunctional Solid‐State Copolymer Electrolyte with Stabilized Interphase for High‐Performance Lithium Metal Battery in a Wide Temperature Range
Authors: Wang Dongyun , Jin Biyu , Ren Yongyuan , Han Xiao , Li Fanqun , Li Yuanyuan , Zhan Xiaoli , Zhang Qinghua 
Published: June 2022

AbstractSolid‐state polymer electrolytes (SPEs) are expected to guarantee safe and durable operations of lithium metal batteries (LMBs). Herein, inspired by the salutary poly(vinyl ethylene carbonate) (PVEC) component in the solid electrolyte interphase, cross‐linking vinyl ethylene carbonate and ionic liquid copolymers were synthesized by in‐situ polymerization to serve as polymer electrolyte for LMBs. On one hand, due to rich ester bonds of PVEC, Li+ could transfer by coupling/decoupling with oxygen atoms. On the other hand, the imidazole ring of ionic liquid could facilitate the dissociation of lithium salt to promote the free movement of Li+. The bifunctional component synergistically increased the ionic conductivity of the SPE to 1.97×10−4 S cm−1 at 25 °C. Meanwhile, it also showed a wide electrochemical window, superior mechanical properties, outstanding non‐combustibility, and excellent interfacial compatibility. The bifunctional copolymer‐based LiFePO4 batteries could normally operate at 0 to 60 °C, making them a promising candidate for wide‐temperature‐rang LMBs.
Causation of cornflake artifacts: Possible association of poor dehydration with drying before mounting in Papanicolaou stain
Authors: Okayama Kaori , Ishii Yasuyoshi , Fujii Masahiko , Oda Mizue , Okodo Mitsuaki 
Published: June 2022

AbstractCornflake artifacts are artifacts that commonly occur while the mounted medium starts to evaporate before coverslipping. This study aimed to determine factors contributing to the occurrence of these artifacts in Papanicolaou (Pap) smears. Residual specimens were used after cytology to microscopically evaluate various effects on cornflake artifacts. Four SurePath™ liquid cytology (LBC) cell specimens, diagnosed as negative for intraepithelial lesions or malignancy (NILM), were used. Each LBC smear was subjected to Pap staining under four different conditions (A, without air‐drying; B, air‐drying after dehydration; C, air‐drying after xylene immersion; and D, air‐drying after dehydration and xylene immersion) using two methods: conventional and poor dehydration. Cornflake artifacts were not observed in A and B in Pap staining. By contrast, cornflake artifacts were observed in conventional and poor dehydration methods when dried after xylene immersion. When comparing the four conditions, smears B and D, which were both air‐dried after dehydration, had fewer cornflake artifacts than smear C, which was air‐dried only after xylene. Therefore, the remaining water in the cells due to poor dehydration during xylene immersion is found to result in the development of cornflake artifacts. The present study revealed that cornflake artifacts in Pap smears are caused by poor dehydration in addition to drying before mounting.
Examination of the impact of myblu electronic nicotine delivery system e‐liquid nicotine strength on self‐reported measures of dependence
Authors: Fearon Ian M. , Seltzer Ryan G. N. , Houser Trisha L. , Tope Andrew , Cahours Xavier , Verron Thomas , Malt Layla , Nahde Thomas , O'Connell Grant , Nides Mitchell 
Published: June 2022

AbstractBackgroundGreater nicotine delivery is associated with higher nicotine concentrations in electronic nicotine delivery system (ENDS) liquids. However, there is a current debate as to whether this leads to increased dependence and mitigates ENDS public health potential.MethodsSelf‐reported dependence among users of myblu ENDS containing different nicotine concentrations was examined with data from a multiwave cross‐sectional survey of US young adults and adults. Questions examined responses related to dependence measures and participants' most often used myblu ENDS nicotine concentration (low: 0%, 1% and 1.2%; medium: 2%, 2.4% and 2.5%; or high: 3.6% and 4%).ResultsA global general linear model using nicotine concentration, age and days myblu that was used in the past 30 revealed a significant difference in PROMIS scores among nicotine concentration groups (F = 4.07, p = 0.02). However, pairwise comparisons to examine which specific groups differed significantly from others showed no significant differences. Logistic regression demonstrated that strong past 30‐day cravings to use myblu among participants using high or medium nicotine concentrations were not significantly different from those using a low concentration (ORs 0.66 [0.42, 1.03], p = 0.07 and 0.95 [0.49, 1.82], p = 0.98, respectively). Time to daily first use for high or medium nicotine concentration users was not significantly different from those using a low concentration (ORs 0.89 [0.70, 1.14], p = 0.35 and 0.84 [0.57, 1.25], p = 0.40, respectively).ConclusionsUse of myblu ENDS with different nicotine concentrations is not associated with differing levels of dependence. Our findings contradict the notion that high ENDS e‐liquid nicotine levels generate increased dependence.