bluuebunny/crossref_metadata_2025_split huggingface dataset:
Systemic Review of Screening the Shapes of Ibuprofen Particles in Different Solvents
Authors: Rashid Md. Abdur 
Published: May 2021

Ibuprofen is a very popular analgesic which is mostly available in the market as tablet dosage form. The ibuprofen molecule possesses a chiral center in the propionic acid group. So, there are two enantiomers (R and S), whose chemical properties are similar, but which have optical rotations of opposite sign. The (-) form (l- or laevo-) is the R (-) enantiomer whereas the (+) form (d or dextro-) is referred to as S (+) – ibuprofen. The R (-) isomer is biologically inactive while the S (+) isomer is active. The R (-) form however is slowly converted to the S (+) active form during metabolism in the human body by the presence of the enzyme isomerase (2-arylpropionyl-CoA epimerase). Thus, a large difference in the body potency between the two enantiomers is not found.
During manufacturing of tablet, ibuprofen particle plays a significant role in flowability and compressibility etc. Theoretically particle size and shape have great impact on those sorts of mechanical properties of tablets. The morphology can influence physical properties such as packing density, bulk density, agglomeration, and dissolution behaviour as well as the mechanical strength and wet ability. Furthermore, crystal shapes have also been found to have an effect on the bioavailability of the resulting APIs. Commercial ibuprofen typically has a needle shaped morphology with rough surfaces and show poor flowability, poor compaction behavior and a tendency to stick to the tablet punches. To overcome these problems, a suitable size and shape of ibuprofen crystal is desirable that could be directly compressed with fewer operation steps but still having good product stability and therapeutic efficacy, but it can be changed through recrystallization or other methods such as spray drying, etc. Ibuprofen crystallized from solvents with a high hydrogen bonding ability like methanol will form chunky crystals and low hydrogen bonding solvents like hexane will form needle like crystals. Therefore, it was necessary to review the shapes of ibuprofen particles in different solvents.
This review paper has covered a comprehensive studies of ibuprofen particle shapes in different solvents and cosolvents.
Prognosis of EBV Infection in Children with Tonsillitis
Authors: Erfanian Reza , Sohrabpour Saeed 
Published: May 2021

Aims: Determining the prognosis of Epstein-Barr virus (EBV) infection with in children with tonsillitis.
Methods: Totally 102 children with chronic tonsillitis admitted to our hospital between January 2017 and March 2019 were selected. Among them, 52 children with EBV infection were assigned to a case group, and the other 50 without EBV infection to a control group. All children were given targeted therapy. Then the two groups were compared in efficacy, defervescence time, alleviation time of tonsillar enlargement and pharyngalgia after therapy, immune function-associated indexes and inflammatory factor-associated indexes before and after therapy, incidence of adverse reactions during therapy, and recurrence times during therapy and 1-year follow-up.
Results: Compared with the case group, the control group showed notably better efficacy, experienced notably shorter alleviation time of tonsillar enlargement and pharyngalgia, and presented better improvement in immune function and inflammation (all P<0.05). Additionally, the two groups were not greatly different in the incidence of adverse reactions (P>0.05), while the control group experienced notably less times of recurrence during therapy and 1-year follow-up (P<0.05).
Conclusion: EBV infection will compromise the efficacy on children with tonsillitis and take its toll on their prognosis, so it is imperative to adopt a targeted and individualized therapeutic regimen for children with both diseases.
Impact of negative pressure system on microbiological air quality in a Central Sterile Supply Department
Authors: dos Santos Almeida Alda Graciele Claudio , de Moraes Bruna Camila Quartim , de Araújo Moriya Giovana Abrahão , Navarini Alessandra , Sasagawa Suzethe Matiko , Mimica Lycia M J , Gambale Valderez , Graziano Kazuko Uchikawa 
Published: May 2021

Abstract

Objective
Guidelines recommend that the cleaning area in a Central Sterile Supply Department (CSSD) maintain a negative pressure of the environmental air, but how much this system can impact the contamination of the air by bioaerosols in the area is not known. The objective of this study was to assess the impact of negative pressure on CSSD by evaluating the microbiological air quality of this sector.

Methods
Microbiological air samples were collected in two CSSD in the same hospital: one with and one without a negative air pressure system. Outdoor air samples were collected as a comparative control. Andersen six-stage air sampler was used to obtain the microbiological air samples.

Results
The concentration of bioaerosols in the CSSD without negative pressure was 273.15 and 206.71 CFU/m3, while in the CSSD with negative pressure the concentration of bioaerosols was 116.96 CFU/m3 and 131.10 CFU/m3. The number of isolated colonies in the negative pressure CSSD was significantly lower (P = .01541).

Conclusion
The findings showed that the negative pressure system in the CSSD cleaning area contributed to the quantitative reduction in bioaerosols. However, the concentration of bioaerosols was lower than that established in the guideline for indoor air quality of many countries. Therefore, it cannot be concluded that CSSDs which do not have a negative pressure system in their cleaning area offer occupational risk.
Profiling of gut microbial dysbiosis in adults with myeloid leukemia
Authors: Yu Dandan , Yu Xiaomin , Ye Aifang , Xu Chunquan , Li Xiaolong , Geng Wujun , Zhu Liqing 
Published: May 2021

Dysregulation of gut microbiota is implicated in the pathogenesis of various diseases, including metabolic diseases, inflammatory diseases, and cancer. To date, the link between gut microbiota and myeloid leukemia (ML) remains largely unelucidated. Herein, a total of 29 patients with acute myeloid leukemia (AML), 17 patients with chronic myeloid leukemia (CML), and 33 healthy subjects were enrolled, and gut microbiota were profiled via Illumina sequencing of the 16S rRNA. We evaluated the correlation between ML and gut microbiota. The microbial α‐diversity and β‐diversity exhibited significant differences between ML patients and healthy controls (HCs). Compared to healthy subjects, we found that at the phylum level, the relative abundance of Actinobacteria, Acidobacteria, and Chloroflexi was increased, while that of Tenericutes was decreased. Correspondingly, at the genus level in ML, Streptococcus were increased, especially in AML patients, while Megamonas (P = 0.02), Lachnospiraceae NC2004 group, and Prevotella 9 (P = 0.007) were decreased. Moreover, ML‐enriched species, including Sphingomonas, Lysobacyer, Helicobacter, Lactobacillus, Enterococcus, and Clostridium sensu stricto 1, were identified. Our results indicate that the gut microbiota was altered in ML patients compared to that of healthy subjects, which could contribute to the elucidation of microbiota‐related pathogenesis of ML, and the development of novel therapeutic strategies in the treatment of ML.
Phosphorylation of Akt at Thr308 regulates p‐eNOS Ser1177 during physiological conditions
Authors: Liang Xiao‐xue , Wang Rui‐yu , Guo Yong‐zheng , Cheng Zhe , Lv Ding‐yi , Luo Ming‐hao , He An , Luo Su‐xin , Xia Yong 
Published: May 2021

Endothelial nitric oxide synthase (eNOS)‐derived nitric oxide (NO) plays a crucial role in maintaining vascular homeostasis. As a hallmark of eNOS activation, phosphorylation of eNOS at Ser1177 induced by activated protein kinase B (PKB/Akt) is pivotal for NO production. The complete activation of Akt requires its phosphorylation of both Thr308 and Ser473. However, which site plays the main role in regulating phosphorylation of eNOS Ser1177 is still controversial. The purpose of the present study is to explore the specific regulatory mechanism of phosphorylated Akt in eNOS activation. Inhibition of Akt Thr308 phosphorylation by a specific inhibitor or by siRNA in vitro led to a decrease in eNOS phosphorylation at Ser1177 and to lower NO concentration in the cell culture medium of HUVECs. However, inhibiting p‐Akt Ser473 had no effect on eNOS phosphorylation at Ser1177. Next, we administered mice with inhibitors to downregulate p‐Akt Ser473 or Thr308 activity. Along with the inhibition of p‐Akt Thr308, vascular p‐eNOS Ser1177 protein was simultaneously downregulated in parallel with a decrease in plasma NO concentration. Additionally, we cultured HUVECs at various temperature conditions (37, 22, and 4 °C). The results showed that p‐Akt Ser473 was gradually decreased in line with the reduction in temperature, accompanied by increased levels of p‐Akt Thr308 and p‐eNOS Ser1177. Taken together, our study indicates that the phosphorylation of Akt at Thr308, but not at Ser473, plays a more significant role in regulating p‐eNOS Ser1177 levels under physiological conditions.
Enabling High‐Performance NASICON‐Based Solid‐State Lithium Metal Batteries Towards Practical Conditions
Authors: Paolella Andrea , Liu Xiang , Daali Amine , Xu Wenqian , Hwang Inhui , Savoie Sylvio , Girard Gabriel , Nita Alina Gheorghe , Perea Alexis , Demers Hendrix , Zhu Wen , Guerfi Abdelbast , Vijh Ashok , Bertoni Giovanni , Gazzadi Gian Carlo , Berti Giulia , Sun Chengjun , Ren Yang , Zaghib Karim , Armand Michel , Kim Chisu , Xu Gui‐Liang , Amine Khalil 
Published: May 2021

AbstractSolid‐state lithium metal batteries (SSLMBs) are promising next‐generation high‐energy rechargeable batteries. However, the practical energy densities of the reported SSLMBs have been significantly overstated due to the use of thick solid‐state electrolytes, thick lithium (Li) anodes, and thin cathodes. Here, a high‐performance NASICON‐based SSLMB using a thin (60 µm) Li1.5Al0.5Ge1.5(PO4)3 (LAGP) electrolyte, ultrathin (36 µm) Li metal, and high‐loading (8 mg cm−2) LiFePO4 (LFP) cathode is reported. The thin and dense LAGP electrolyte prepared by hot‐pressing exhibits a high Li ionic conductivity of 1 × 10−3 S cm−1 at 80 °C. The assembled SSLMB can thus deliver an increased areal capacity of ≈1 mAh cm−2 at C/5 with a high capacity retention of ≈96% after 50 cycles under 80 °C. Furthermore, it is revealed by synchrotron X‐ray absorption spectroscopy and in situ high‐energy X‐ray diffraction that the side reactions between LAGP electrolyte and LFP cathode are significantly suppressed, while rational surface protection is required for Ni‐rich layered cathodes. This study provides valuable insights and guidelines for the development of high‐energy SSLMBs towards practical conditions.
Two‐Dimensional Silicene–Stanene Heterostructures by Epitaxy
Authors: Dhungana Daya Sagar , Grazianetti Carlo , Martella Christian , Achilli Simona , Fratesi Guido , Molle Alessandro 
Published: May 2021

AbstractThe synthesis of new Xenes and their potential applications prototypes have achieved significant milestones so far. However, to date the realization of Xene heterostructures in analogy with the well known van der Waals heterostructures remains an unresolved issue. Here, a Xene heterostructure concept based on the epitaxial combination of silicene and stanene on Ag(111) is introduced, and how one Xene layer enables another Xene layer of a different nature to grow on top is demonstrated. Single‐phase (4 × 4) silicene is synthesized using stanene as a template, and stanene is grown on top of silicene on the other way around. In both heterostructures, in situ and ex situ probes confirm layer‐by‐layer growth without intercalations and intermixing. Modeling via density functional theory shows that the atomic layers in the heterostructures are strongly interacting, and hexagonal symmetry conservation in each individual layer is sequence selective. The results provide a substantial step toward currently missing Xene heterostructures and may inspire new paths for atomic‐scale materials engineering.
Near‐Linear Controllable Synthesis of Mesoporosity in Hierarchical UiO‐66 by Template‐Free Nucleation‐Competition
Authors: Li Jia‐Xin , Chang Gang‐Gang , Tian Ge , Pu Chun , Huang Ke‐Xin , Ke Shan‐Chao , Janiak Christoph , Yang Xiao‐Yu 
Published: May 2021

AbstractHierarchies design of porosity in metal‐organic frameworks (MOFs) has gained significant interest in recent years, and customization of mesoporous sizes in MOFs is still quite challenging. Herein, a template‐free method by nucleation‐competition has been developed to realize a near‐linear control of the mesopore sizes (3–13 nm) in the hierarchical MOF UiO‐66(Hf). High selectivity of enzyme adsorption, high activity of bulky‐molecular catalysis, high stability of mesostructure, and extension to other MOFs further prove the success in the potential customization synthesis and applications.
Hierarchical Core‐Shell N‐Doped Carbon@FeP4‐CoP Arrays as Robust Bifunctional Electrocatalysts for Overall Water Splitting at High Current Density
Authors: Yan Puxuan , Hu Yan , Shoko Elvis , Isimjan Tayirjan Taylor , Tian Jianniao , Yang Xiulin 
Published: May 2021

AbstractExploring non‐precious metal‐based electrocatalysts at high current density and stability is an urgent issue for sustainable H2 production. Here, hierarchical core‐shell N‐doped carbon encapsulated array‐like FeP4 and CoP active components have been fabricated in situ on the surface of nickel foam (NC@FeP4‐CoP/NF) by etching sheet‐like ZIF‐67 arrays, Prussian analog formation, and phosphating in turns. The crystallinity, hierarchical heterostructure, and chemical state have been carefully discussed. Electrochemical studies demonstrate that the catalyst displays excellent electrocatalytic activity and durability in electrochemical oxygen evolution reaction (η20 = 218 mV) and hydrogen evolution reaction (η10 = 116 mV), better than most previously reported bifunctional catalysts. Moreover, the bifunctional catalyst only needs 1.72 and 1.80 V cell voltages at 500 and 1000 mA cm−2 respectively, together with a good catalytic stability at 500 mA cm−2 for 48 h, implying potential commercialization prospects. This excellent electrocatalytic performance is mainly attributed to the distinctive hierarchical structure as well as core‐shell NC encapsulated FeP4‐CoP active sites, which can enhance the charge transport rate, inhibit the exfoliation of the active materials, provide a larger active surface area, and facilitate electrolyte diffusion and gas release.
Hierarchical Porous Carbon Nanotube Skeleton Supported Polydimethylsiloxane Composite with Electrical Continuity for High‐Performance Electromagnetic Shielding
Authors: Xiao Wei , Han Xiaolong , Niu Xiu , Lin Jinkun , Han Xiao , He Aihua , Jiang Qingsong , Nie Huarong 
Published: May 2021

AbstractElectromagnetic (EM) shielding materials have attracted significant attention, owing to their widespread potential in preventing EM irradiation in electrical devices and human bodies. In this study, a hierarchical porous carbon nanotube (CNT) skeleton with electrical continuity is presented, which is rapidly fabricated via the facile microwave pyrolysis of CNT‐coated organic templates, for constructing high‐performance EM shielding materials. Furthermore, the CNT skeleton, which comprises countless intertwined CNTs, can be easily designed into various configurations, such as CNT foams and CNT sheets, with varying conductivities and pore densities. In the as‐constructed CNT‐skeleton‐supported polydimethylsiloxane (PDMS)/CNT‐foam composites, the continuity of intertwined CNTs leads to a high conductivity of 271.2 S m−1 at a CNT loading of 2 wt%. Owing to the multiple reflections and reabsorption of the EM waves in the hierarchical porous CNT skeleton with macroporous, microporous, and hollow structures, the PDMS/CNT‐foam composites exhibit a high EM shielding effectiveness (SE) of 43 dB, mainly via absorption. Additionally, the electrical continuity of the CNT skeleton allows the dissipation of heat in the PDMS/CNT‐skeleton.
Narrowband Near‐Infrared Photodetector Enabled by Dual Functional Internal‐Filter‐Induced Selective Charge Collection
Authors: Liu Zhixin , Tao Liting , Zhang Yingzhu , Zhou Guanqing , Zhu Haiming , Fang Yanjun , Wu Gang , Yang Deren , Chen Hongzheng 
Published: May 2021

AbstractThe spectral selective detection of the near‐infrared (NIR) signals is important for biological sensing, healthy monitoring, and intelligent communication. Herein, a new method to fabricate a visible‐blind NIR‐sensitive narrowband photodetector (NPD) with excellent comprehensive performances is reported. The organic bulk heterojunction (OBHJ) thin film, based on an NIR‐sensitive organic acceptor, is employed to provide fast photoresponse, with adjustable cutoff edge. The key strategy of introducing a solution‐processable optical/electric bifunctional internal filter (CH3NH3PbI3 (MAPbI3)/CuSCN) realizes the selective collection of the NIR‐induced charge carriers. Further combined with the suitable energy level and high mobility of the MAPbI3/CuSCN layer, the extraction of NIR‐light‐induced charges from OBHJ is promoted efficiently. The NPD with optimized structure exhibits narrowband NIR response (full width at half maximum (FWHM) < 100 nm) with maximum external quantum efficiency value up to 74.26% and detection limit down to 3.6 pW cm−2, both of which are the best values among the ever reported NIR NPDs. The highest responsivity reaches 0.485 A W−1 in the NIR region, with a large linear dynamic range of 162 dB. The specific detectivity is close to 1013 Jones, enabling the device to detect weak NIR signals.
Modulating Electronic Structure of an Au‐Nanorod‐Core–PdPt‐Alloy‐Shell Catalyst for Efficient Alcohol Electro‐Oxidation
Authors: Yang Xiaobo , Wang Qiang , Qing Shaojun , Gao Zhe , Tong Xili , Yang Nianjun 
Published: May 2021

AbstractDirect alcohol fuel cells (DAFCs) utilize alcohol electro‐oxidation reactions (AORs) to provide electricity, where catalysts with optimal electronic structures are required to accelerate sluggish AORs. Herein, an electrocatalyst with an Au‐nanorod core and a PdPt‐alloy shell is designed. Its electronic structures are modulated through epitaxial growth of a PdPt‐alloy shell on the Au‐nanorod core, which exhibits a tensional strain effect and atomic steps. Three key problems of AORs are solved with this catalyst, including poor adsorption of alcohols on the catalyst, CO poisoning of the catalyst, and a high free energy barrier for the AORs. Taking methanol electro‐oxidation reaction (MOR) as an example, this catalyst shows 9.4 times higher mass activity than the market‐available Pt/C catalyst. Theoretic simulations prove that this catalyst has a low free energy barrier for the MOR, and strong adsorption of methanol but weaker adsorption of carbonaceous intermediates. The reasons behind this are the stretched geometric structure of the PdPt (100)‐alloy shell and the optimized electronic structure of catalytic sites on the catalyst surface. Meanwhile, efficient electro‐oxidation of ethanol, ethylene glycol, and glycerol is realized. This work paves the way to design and synthesize universal and efficient AOR catalysts for the construction of high‐performance DAFCs.
2D Metal‐Free Nanomaterials Beyond Graphene and Its Analogues toward Electrocatalysis Applications
Authors: Li Zhenglong , Chen Yaping , Ma Tianyi , Jiang Yinzhu , Chen Jian , Pan Hongge , Sun Wenping 
Published: May 2021

AbstractExploring highly active and low‐cost electrocatalysts is essential to the development of sustainable and efficient energy conversion technologies. 2D nanomaterials with unique electronic structure and physicochemical properties have great potential in constructing advanced electrocatalysts. 2D carbonaceous graphene and its analogs (e.g., reduced graphite oxide, carbon nanosheets) have been extensively studied in this field, while there recently has been considerable attention focusing on other 2D metal‐free nanomaterials (e.g., g‐C3N4, h‐BN). Here, the recent advances of 2D metal‐free nanomaterials beyond graphene and its analogs toward a wide range of electrocatalysis applications are reviewed. The strategies for constructing advanced 2D metal‐free nanomaterial‐based electrocatalysts are discussed in terms of surface engineering and interface engineering. Finally, perspectives on the challenges and future directions of these unique material systems in the electrocatalysis area are provided.
Molecular dynamics study on membrane fouling by oppositely charged proteins
Authors: Ma Yunqiao , Zydney Andrew L. , Wang Rong , Chew Jia Wei 
Published: May 2021

AbstractMembrane fouling continues to hamper the performance of membrane‐filtration processes. A challenge with macromolecular foulants like proteins is that macroscopic characterizations, like net electrical charge, may be poorly correlated with membrane fouling. This necessitates a molecular‐scale analysis of the local interactions. In this study, molecular dynamics simulations have been performed to understand the interactions between two similar‐sized proteins with opposite overall charges (namely, lysozyme and α‐lactalbumin) and a negative‐charged membrane. Surprisingly, the protein–membrane distances and adsorption probabilities of both proteins are similar. Compared with the positive‐charged lysozyme, the negative‐charged α‐lactalbumin exhibits (a) greater protein–membrane attractive interaction energy due to synergy among adsorption sites; (b) lower root‐mean‐squared deviations (RMSD); and (c) greater number of residues that show low root‐mean‐squared fluctuations (RMSF). These results indicate that local interactions are critical and thus highlight the pitfall of using the overall protein characteristics as predictors of membrane fouling.
Deep imputation on large‐scale drug discovery data
Authors: Irwin Benedict W. J. , Whitehead Thomas M. , Rowland Scott , Mahmoud Samar Y. , Conduit Gareth J. , Segall Matthew D. 
Published: May 2021

AbstractMore accurate predictions of the biological properties of chemical compounds would guide the selection and design of new compounds in drug discovery and help to address the enormous cost and low success‐rate of pharmaceutical R&D. However, this domain presents a significant challenge for AI methods due to the sparsity of compound data and the noise inherent in results from biological experiments. In this paper, we demonstrate how data imputation using deep learning provides substantial improvements over quantitative structure‐activity relationship (QSAR) machine learning models that are widely applied in drug discovery. We present the largest‐to‐date successful application of deep‐learning imputation to datasets which are comparable in size to the corporate data repository of a pharmaceutical company (678 994 compounds by 1166 endpoints). We demonstrate this improvement for three areas of practical application linked to distinct use cases; (a) target activity data compiled from a range of drug discovery projects, (b) a high value and heterogeneous dataset covering complex absorption, distribution, metabolism, and elimination properties, and (c) high throughput screening data, testing the algorithm's limits on early stage noisy and very sparse data. Achieving median coefficients of determination, R2, of 0.69, 0.36, and 0.43, respectively, across these applications, the deep learning imputation method offers an unambiguous improvement over random forest QSAR methods, which achieve median R2 values of 0.28, 0.19, and 0.23, respectively. We also demonstrate that robust estimates of the uncertainties in the predicted values correlate strongly with the accuracies in prediction, enabling greater confidence in decision‐making based on the imputed values.