bluuebunny/crossref_metadata_2025_split huggingface dataset:
Synthesis and bioactivity evaluation of eugenol hybrids obtained by Mannich and 1,3 dipolar cycloaddition reactions
Authors: Buduma Komuraiah , Kumar A Niranjana , Srinivas KVN Satya , Kumar J Kotesh , Chinde Srinivas , Domatti Anand Kumar , Kumar Yogesh , Grover Paramjit , Tiwari Ashok , Khan Feroz 
Published: June 2021

AbstractDesign, synthesis, and bioactivity evaluation of novel mannich bases (2a‐2j) and triazole‐chalcone derivatives (7a‐7k) of Eugenol 1 were reported. Among all the derivatives tested for antiproliferative activity, di‐amine manich derivative 2b (32.92 μM), and 4‐methoxy chalcone triazole derivative 7d (33.05 μM) significantly inhibited HepG2 cell lines when compared to the standard doxorubicin (37.29 μM). Whereas most of the compounds such as diethylamine 2a (17.75 μM), (aminomethyl) methane diamine 2b (17.02 μM), and bis (chloromethyl) amine 2c (20.12 μM) showed moderate to better inhibition towards MCF‐7 cell lines. The synthesized analogues were also tested for antidiabetic and antiobesity potentials. Compounds 2f (55.50%), 2c (54.34%), 7g (55.5%), and 2a (55.5%) have shown moderate inhibitory potentials toward intestinal α‐glucosidase enzyme when compared to the standard Acarbose (72.86%). Likewise, compounds 7d (82.95%), 7f (76.19%), 7g (74.81%), 7e (74.81%), and 2g (72.50%) have shown significant to moderate inhibitory potentials toward Pancreatic lipase enzyme when compared to the standard orlistat (91.10%). ROS induces life‐threatening diseases like diabetes, cancer, etc., and antioxidants play a major role in controlling their production. Compounds 2c (99.81%), 2i (99.80%), 2d (99.26%), 2g (98.79%), and 2f (98.42%) have shown significant antioxidant profiles in ABTS assay when compared to the standard Trolox (99.07%). Further, In silico Molecular docking and pharmacokinetic screening of the eugenol derivatives complemented the in vitro results indicating the drug likeness of the obtained active compounds.
Polymorphisms of ACE (I/D) and ACE2 receptor gene (Rs2106809, Rs2285666) are not related to the clinical course of COVID‐19: A case study
Authors: Karakaş Çelik Sevim , Çakmak Genç Güneş , Pişkin Nihal , Açikgöz Bilgehan , Altinsoy Bülent , Kurucu İşsiz Başak , Dursun Ahmet 
Published: June 2021

Coronavirus disease 2019 (COVID‐19) is an infectious disease, and the reason behind the currently ongoing pandemic, caused by severe acute respiratory syndrome coronavirus 2 (SARS‐CoV‐2). Angiotensin‐converting enzyme (ACE2) has been recognized as the specific receptor of the SARS‐CoV‐2 virus. Although the possible effect of ACE2 gene polymorphism remains unknown, human ACE2 receptor expression influences SARS‐CoV‐2 susceptibility and COVID‐19 disease outcome. In this study, we aimed to investigate the relationship between ACE gene I/D polymorphism, ACE2 receptor gene polymorphism, and COVID‐19 severity. ACE gene insertion/deletion (I/D) polymorphism and ACE2 receptor gene rs2106809 and rs2285666 polymorphisms were determined using polymerase chain reaction (PCR) and PCR‐based restriction fragment length polymorphism methods, respectively, in 155 COVID‐19 patients who were divided into three groups (mild, moderate, and severe) according to clinical symptoms. However, the distribution of genotype and allele frequencies of ACE gene I/D, ACE2 receptor gene rs2106809, and rs2285666 polymorphisms were not statistically significant in all groups. In conclusion, in the study population, ACE gene I/D, ACE2 receptor gene rs2106809, and rs2285666 polymorphisms were not associated with the severity of COVID‐19 infection. Although ACE2 receptor gene expression may affect the susceptibility to COVID‐19, there is no existing evidence that the ACE or ACE2 gene polymorphisms are directly associated with COVID‐19 severity. Interindividual differences in COVID‐19 severity might be related to epigenetic mechanisms of ACE2 receptor gene expression or variations in other genes suggested to play a critical role in COVID‐19 pathogenesis such as pro‐inflammatory cytokines and coagulation indicators.
A systematic review of the malnutrition prevalence in hospitalized hip fracture patients and its associated outcomes
Authors: Foo Melody Xuan En , Wong Gabriel Jun Yung , Lew Charles Chin Han 
Published: June 2021

AbstractBackgroundMalnutrition is associated with poorer outcomes in hospitalized patients. However, in hip fracture patients, the associations between malnutrition and poorer outcomes are unclear because of the use of nonestablished nutrition assessment tools in previous studies that may have some degree of misclassification bias. Therefore, this review aims to determine (1) the prevalence of malnutrition diagnosed in hospitalized hip fracture patients using established nutrition assessment tools and (2) the outcomes associated with malnutrition given some of the nonestablished nutrition assessment tools used in previous studies.MethodsFour electronic databases were used. Studies that used established nutrition assessment tools to diagnose malnutrition in hip fracture patients within 48 h of hospital admission were included.ResultsNine studies were included (n = 1665). Patients’ mean age ranged from 79.9 to 86.1 years. Eight studies reported the frequencies of each sex, and for females, it ranged from 70% to 81.8%. The prevalence of malnutrition was 4.0% to 39.4%. Malnutrition was independently associated with (1) increased mortality and (2) functional dependence. There was also a trend towards more supported living arrangements and impaired mobility in the longer term. Malnutrition was not associated with (1) hospital length of stay, (2) hospital readmissions, and (3) incidence of complications.ConclusionThe prevalence of malnutrition in hip fracture patients is highly variable and is associated with poorer outcomes. Therefore, identifying malnourished hip fracture patients using established nutrition assessment tools is important, and adequate resources can be allocated to prevent malnutrition through early screening and intervention.
Prospective evaluation of the family's health‐related quality of life in pediatric intestinal failure
Authors: Neam Victoria C. , Faino Anna , O'Hara Michael , Wendel Danielle , Horslen Simon P. , Javid Patrick J. 
Published: June 2021

AbstractBackgroundDue to altered nutrition regimens and complex medical needs, pediatric intestinal failure (IF) may have a powerful impact on health‐related quality of life (HRQOL). Studies have shown that children with IF experience lower HRQOL. Data on the HRQOL of families of children with IF are lacking.MethodsWe performed a prospective analysis of the HRQOL of families of children with IF in a regional intestinal rehabilitation program from 2011 to 2018. The Pediatric Quality of Life Family Impact Module (FIM) was administered annually to parents. FIM scores were regressed on risk factors using linear mixed‐effect models that accounted for repeated surveys within families.ResultsA total of 117 families completed 272 surveys. FIM scores increased with patient age across nearly all survey dimensions. Total FIM scores were lower when compared to families of healthy children (median differences = –5, P = .01) and similar to families of chronically ill children. While IF families reported major deficits in the Communication (–11, P < .001) and Worry (–17, P < .001) dimensions, they also reported higher Family Relationship scores (+7, P < .01). On multivariable regression, presence of a major comorbidity and four or more hospital admissions in the prior year were associated with lower family HRQOL (P < .05). Parenteral nutrition dependence was independently associated with lower scores in the Communication (–7, P = .03) and Daily Activities (–10, P = .02) dimensions.ConclusionFamilies of children with IF experience a decreased HRQOL that may improve with patient age. Intestinal rehabilitation programs should address the HRQOL of families in addition to patients.
Hypoglycemic peptide‐enriched hydrolysates of Corbicula fluminea and Chlorella sorokiniana possess synergistic hypoglycemic activity through inhibiting α‐glucosidase and dipeptidyl peptidase‐4 activity
Authors: Huang Tse‐Hung , Liu Pi‐Yu , Lin Yu‐Ling , Tsai Jenn‐Shou 
Published: June 2021

AbstractBACKGROUNDThe prevalence of diabetes mellitus worldwide has increased in recent decades. Maintaining the level of blood glucose is the most basic and important issue for diabetics. This study aimed to investigate the hypoglycemic activity of a combination of hypoglycemic peptide‐enriched hydrolysates of Corbicula fluminea (ACH) and Chlorella sorokiniana (PCH).RESULTSCombined supplementation of ACH and PCH synergistically inhibited α‐glucosidase and DPP4 activities in vitro. After 4 weeks of treatment with ACH and/or PCH, the plasma glucose concentration and insulin, homeostasis model assessment‐estimated insulin resistance (HOMA‐IR), total cholesterol (TC) and triglyceride (TG) levels significantly decreased. The hypoglycemic peptides in ACH and PCH were purified and assayed for α‐glucosidase and DPP4 activity. The hypoglycemic peptides in ACH and PCH effectively decreased α‐glucosidase and DPP4 activities. In silico assays showed that these two peptide types have different docking poses, which determined their inhibitory effect against α‐glucosidase and DPP4 activity.CONCLUSIONCombined treatment with hypoglycemic peptide‐enriched ACH and PCH could modulate blood glucose by synergistically inhibiting α‐glucosidase and DPP4 activities. © 2021 Society of Chemical Industry.
Effect of using an infiltration hole and mulching in fish‐scale pits on soil water, nitrogen, and organic matter contents: Evidence from a 4‐year field experiment
Authors: Wang Ke , Zhang Xiaoyuan , Li Gaoliang , Ma Jiangbo , Zhang Suiqi , Zheng Jiyong 
Published: June 2021

AbstractSoil water, nitrogen, and organic matter contents are among the main limiting factors for successful vegetation restoration on degraded slopes in arid and semi‐arid areas. Combining slope engineering measures for revegetation is considered an effective eco‐rehabilitation practice used to restore degraded slopes. However, a single slope measure is insufficient to efficiently utilize runoff and sediments to improve soil water, nitrogen, and organic matter for revegetation. In this study, four treatments were implemented on a hilly slope in a temperate continental semiarid area slope engineered with fish‐scale pits (semicircle‐shaped pit, 1.0 m in diameter, 0.5 m in radius, and 0.2 m deep), namely: with gravel mulching (GM), straw mulching (SM), infiltration hole (IH), and without other measures (CK). The effects of the combined measures on soil water, nitrogen, and organic matter contents were analyzed over 4 years. The results showed that the soil water storage (0–100 cm) showed no significant differences among all treatments; however, the soil (100–260 cm) of GM/SM/IH treatment increased by 11.65%/8.62%/7.10% compared with CK (p < 0.05). The soil organic matter and nitrogen (0–100 cm) under IH were 73.34%/81.29%/98.32% and 77.37%/80.27%/85.31% higher than CK/SM/GM, respectively (p < 0.05). Overall, IH is the most effective measure for increasing nitrogen and organic matter, and it is equally effective with GM and SM to increase the water replenishment of deep soils in semiarid areas. Our findings provide the combined measures to combat soil water, nitrogen, and organic matter deficits for slope revegetation in arid and semiarid areas.
NP Navigator: A New Look at the Natural Product Chemical Space
Authors: Zabolotna Yuliana , Ertl Peter , Horvath Dragos , Bonachera Fanny , Marcou Gilles , Varnek Alexandre 
Published: June 2021

AbstractNatural products (NPs), being evolutionary selected over millions of years to bind to biological macromolecules, remained an important source of inspiration for medicinal chemists even after the advent of efficient drug discovery technologies such as combinatorial chemistry and high‐throughput screening. Thus, there is a strong demand for efficient and user‐friendly computational tools that allow to analyze large libraries of NPs. In this context, we introduce NP Navigator – a freely available intuitive online tool for visualization and navigation through the chemical space of NPs and NP‐like molecules. It is based on the hierarchical ensemble of generative topographic maps, featuring NPs from the COlleCtion of Open NatUral producTs (COCONUT), bioactive compounds from ChEMBL and commercially available molecules from ZINC. NP Navigator allows to efficiently analyze different aspects of NPs ‐ chemotype distribution, physicochemical properties, biological activity and commercial availability of NPs. The latter concerns not only purchasable NPs but also their close analogs that can be considered as synthetic mimetics of NPs or pseudo‐NPs.
Fast tracking of polarization impairments using DSP algorithms in fiber for a coherent optical communication system
Authors: Cui Nan , Zhang Xiaoguang 
Published: June 2021

AbstractIn a 100G coherent optical fiber communication system, the equalization algorithm of polarization effects in fibers is generally integrated in digital signal processing (DSP) using a multiple input/multiple output (MIMO) equalizer to overcome the impairment due to the polarization effects in fiber. However, it was found in some extreme scenarios, such as the lightning strikes near the fiber cables, the Kerr effect and Faraday effect would induce very fast time‐varying state‐of‐polarization (SOP) and transient variation of principal‐state‐of‐polarization (PSP) of polarization mode dispersion (PMD) which would result in the coherent receivers unlocking. Faced with the difficulty, we propose a 3‐parameter RSOP model and design a window‐split structured Kalman filter equalization scheme instead of conventional MIMO equalizer to cope with this extreme scenario of large PMD combined with ultra‐fast rotation of SOP in presence of residual chromatic dispersion (RCD). The proposed equalization method has an excellent performance and can cope with RCD in the range of ±820 ps/nm under RSOP from 100 krad/s to 3 Mrad/s and DGD = 200 ps.
A direct Jacobian total Lagrangian explicit dynamics finite element algorithm for real‐time simulation of hyperelastic materials
Authors: Zhang Jinao 
Published: June 2021

AbstractThis article presents a novel direct Jacobian total Lagrangian explicit dynamics (DJ‐TLED) finite element algorithm for real‐time nonlinear mechanics simulation. The nodal force contributions are expressed using only the Jacobian operator, instead of the deformation gradient tensor and finite deformation tensor, for fewer computational operations at run‐time. Owing to this proposed Jacobian formulation, novel expressions are developed for strain invariants and constant components, which are also based on the Jacobian operator. Results show that the proposed DJ‐TLED consumed between 0.70× and 0.88× CPU solution times compared to state‐of‐the‐art TLED and achieved up to 121.72× and 94.26× speed improvements in tetrahedral and hexahedral meshes, respectively, using GPU acceleration. Compared to TLED, the most notable difference is that the notions of stress and strain are not explicitly visible in the proposed DJ‐TLED but embedded implicitly in the formulation of nodal forces. Such a force formulation can be beneficial for fast deformation computation and can be particularly useful if the displacement field is of primary interest, which is demonstrated using a neurosurgical simulation of brain deformations for image‐guided neurosurgery. The present work contributes towards a comprehensive DJ‐TLED algorithm concerning isotropic and anisotropic hyperelastic constitutive models and GPU implementation.
Application of solubility parameters in the preparation of PMMA with permanent antistatic, high toughness, and excellent optical properties
Authors: Chen Si , Xu Changbo , Ma Meng , Shi Yanqin , He Huiwen , Yuan Kaiyun , Xu Ruqing , Wang Xu 
Published: June 2021

AbstractIn this paper, a novel kind of PMMA copolymer, P(MMA‐co‐MAA‐co‐SPMA), with permanently antistatic, high toughness, and high transparent properties, was synthesized via radical copolymerization. Herein, we selected the appropriate compatibilizer α‐methacrylic acid (MAA) and release agent (lauryldiethanolamine) through the calculation of solubility parameters for industrial mass production. What is more, the polymer's molecular weight was increased by improving the polymer's synthesis process. The structure and properties of the obtained copolymer were characterized. With 0.6 wt% of the 3‐sulfopropyl methacrylate potassium salt (SPMA), the copolymer exhibits nearly unchanged transparency with neat PMMA, and its unnotched impact strength reaches 16 kJ/m2. The surface resistance of the copolymer could be reduced to 1010 Ω, which could be considered as antistatic materials. Finally, the antistatic mechanism was analyzed. The main reason is that the hydrophilic group absorbs water to form a conductive layer on the surface, and 3‐sulfopropyl methacrylate potassium salt (SPMA) is an ionic monomer that can form ion channels in water molecules, further accelerating the leakage of accumulated electrostatic charges and improving the antistatic properties of the copolymer. The method of selecting compatibilizers and release agents through solubility parameters provides more opportunities for the development of PMMA with excellent comprehensive performance.
Large‐scale tandem mass spectrum clustering using fast nearest neighbor searching
Authors: Bittremieux Wout , Laukens Kris , Noble William Stafford , Dorrestein Pieter C. 
Published: June 2021

RationaleAdvanced algorithmic solutions are necessary to process the ever‐increasing amounts of mass spectrometry data that are being generated. In this study, we describe the falcon spectrum clustering tool for efficient clustering of millions of MS/MS spectra.Methodsfalcon succeeds in efficiently clustering large amounts of mass spectral data using advanced techniques for fast spectrum similarity searching. First, high‐resolution spectra are binned and converted to low‐dimensional vectors using feature hashing. Next, the spectrum vectors are used to construct nearest neighbor indexes for fast similarity searching. The nearest neighbor indexes are used to efficiently compute a sparse pairwise distance matrix without having to exhaustively perform all pairwise spectrum comparisons within the relevant precursor mass tolerance. Finally, density‐based clustering is performed to group similar spectra into clusters.ResultsSeveral state‐of‐the‐art spectrum clustering tools were evaluated using a large draft human proteome data set consisting of 25 million spectra, indicating that alternative tools produce clustering results with different characteristics. Notably, falcon generates larger highly pure clusters than alternative tools, leading to a larger reduction in data volume without the loss of relevant information for more efficient downstream processing.Conclusionsfalcon is a highly efficient spectrum clustering tool, which is publicly available as an open source under the permissive BSD license at https://github.com/bittremieux/falcon.
Square Planar trans‐N2O2 Cu(II) Complex: Synthesis, Crystal Structure, Hirshfeld Surface, DFT, Antimicrobial and Docking Studies
Authors: Udaya Kumar Allampura H. , Kumara Karthik , Harohally Nanishankar V. , Pampa Kudigana J. , Lokanath Neratur K. 
Published: June 2021

AbstractSL ligand [(E)‐2‐(((2‐(tert‐butylthio) phenyl) imino)methyl)‐4‐chlorophenol)] and its Cu(II) complex [Cu(C14H12ClNOS)2] are synthesized and characterized by FTIR, SEM, EDX and TGA. Single crystal X‐ray diffraction studies revealed that the ligand and Cu(II) complex crystallizes in identical space group and the copper complex exhibits square planar geometry (τ4=0). SL and copper complex show C−Cl⋯π and C−H⋯π interaction respectively enables the formation of multi‐dimensional supramolecular architecture and its nature of interactions is quantified by Hirshfeld surface analysis. The strength of the interaction and 3D topology of crystal packing are visualized through an energy framework. Further, the physical nature of intramolecular interactions is assessed by QTAIM and NCI index model. DFT was employed to evaluate the optimized electronic structure, HOMO‐LUMO, energy gap, molecular properties and global parameters. The copper complex exhibited good antibacterial activity against the S.aureus and MRSA and compared with the standard drug (gentamicin). The molecular docking studies of the copper complex show a high affinity towards penicillin‐binding protein 2 and topoisomerase II DNA gyrase.
Synthesis and Application of Ionic Liquid‐Supported Carbodiimides
Authors: Liu Zi‐Ying , Hsu Jun‐Hao , Lin Cheng‐Kun 
Published: June 2021

AbstractA series of ionic liquid‐supported carbodiimides was synthesized and applied in coupling reactions. The key features for the synthetic route included the click reaction of 3‐azidobenzyl chloride to introduce the imidazolium moiety and the Staudinger reaction with different isothiocyanates to furnish novel carbodiimides, which showed good reactivity toward (thio)esterifications (76–99 %) and other acylations (79–93 %) and the resulting urea can be easily removed.
Cu‐Catalyzed Aerobic Oxidative Coupling of Tetrahydro‐β‐carbolines with Indoles
Authors: Chen Haijun , Qiao Panpan , Luo Yining , Hu Jing , Gao Yu 
Published: June 2021

AbstractA copper‐catalyzed aerobic oxidative coupling reaction of tetrahydro‐β‐carbolines (THβCs) with indoles is reported for the first time. This room‐temperature catalytic strategy offers an efficient synthesis of the complex scaffold with an excellent chemoselectivity profile under mild reaction conditions.
Metal‐Free Selective C−S Bond Cleavage of Thioethers to Access β‐Alkoxy Carbonyl Compounds
Authors: Li Yi , Hu Qingyue , Zhang Feiyang , Li Zhengyi , Sun Xiaoqiang , Yang Ke 
Published: June 2021

AbstractA metal‐free C(sp3)−S bond cleavage of β‐alkylthio carbonyl compounds in the presence of Selectfluor is described. This novel strategy realizes the C−S bond cleavage and subsequent C−O bond formation, providing a facile and efficient method to construct different important β‐alkoxy carbonyl compounds with moderate to good yields and good functional groups tolerance. Moreover, our mechanistic studies also prove that two different mechanisms including the oxidant and thionium ion intermediate pathway may exist in this process.
Ultrasensitive Multiparameter Phenotyping of Rare Cells Using an Integrated Digital‐Molecular‐Counting Microfluidic Well Plate
Authors: Su Shiuan‐Haur , Song Yujing , Newstead Michael W. , Cai Tao , Wu MengXi , Stephens Andrew , Singer Benjamin H. , Kurabayashi Katsuo 
Published: June 2021

AbstractIntegrated microfluidic cellular phenotyping platforms provide a promising means of studying a variety of inflammatory diseases mediated by cell‐secreted cytokines. However, immunosensors integrated in previous microfluidic platforms lack the sensitivity to detect small signals in the cellular secretion of proinflammatory cytokines with high precision. This limitation prohibits researchers from studying cells secreting cytokines at low abundance or existing at a small population. Herein, the authors present an integrated platform named the “digital Phenoplate (dPP),” which integrates digital immunosensors into a microfluidic chip with on‐chip cell assay chambers, and demonstrates ultrasensitive cellular cytokine secretory profile measurement. The integrated sensors yield a limit of detection as small as 0.25 pg mL−1 for mouse tumor necrosis factor alpha (TNF‐α). Each on‐chip cell assay chamber confines cells whose population ranges from ≈20 to 600 in arrayed single‐cell trapping microwells. Together, these microfluidic features of the dPP simultaneously permit precise counting and image‐based cytometry of individual cells while performing parallel measurements of TNF‐α released from rare cells under multiple stimulant conditions for multiple samples. The dPP platform is broadly applicable to the characterization of cellular phenotypes demanding high precision and high throughput.