bluuebunny/crossref_metadata_2025_split huggingface dataset:
TOCSY, hydrogen decoupling and computational calculations to an unequivocal structural elucidation of a new sesquiterpene derivative and identification of other constituents fromPraxelis sanctopaulensis
Authors: Araújo Débora L. O. , Ramos Anderson V. G. , Daufemback João V. , de Souza Maria E. V. , Moreno Beatriz Pereira , Fernandes Cleverton S. , Lopes Ana Paula , Battistella Alana C. , Basso Ernani A. , Visentainer Jesuí V. , Tiuman Tatiana S. , Cottica Solange M. , Carmo Marta R. B. , Sarragiotto Maria H. , Baldoqui Debora C. 
Published: August 2021

AbstractIntroductionPraxelisgenus comprises 24 species, however, only two species of this genus have been chemically investigated. Here we investigatedPraxelis sanctopaulensis, a native plant from Brazil, that occurs mainly in Cerrado regions.ObjectiveThe goal was to identify the specialised metabolites fromP. sanctopaulensis, and compare with those described fromPraxelisandChromolaenaspecies.MethodsThe phytochemical study ofP. sanctopaulensiswas performed through different chromatography techniques, including high‐performance liquid chromatography (HPLC), gas chromatography flame ionisation detector (GC‐FID), and ultra‐high‐performance liquid chromatography high‐resolution tandem mass spectrometry (UHPLC‐HRMS/MS). The structures of the compounds were established based on spectroscopic analysis, total correlated spectroscopy (TOCSY), hydrogen decoupling and computational calculations was used to an unequivocal structural elucidation of a new sesquiterpene. The antioxidant activity was evaluated using 1,1‐diphenyl‐2‐picrylhydrazyl (DPPH) and ferric reducing antioxidant power (FRAP), and antimicrobial assay was performed by the microdilution method. Comparison of the flavonoids describedP. sanctopaulensiswas carried out using principal component analysis.ResultsThe phytochemical investigation ofP. sanctopaulensisled to the isolation of a pair of diastereomers, praxilone A and praxilone B. Seven known compounds were isolated from this species, another 14 fatty acids were detected in hexane fraction, and 26 compounds were identified from ethyl acetate fraction. All these compounds are being described for the first time in this species, with the exception of viridifloric acid. The ethyl acetate fraction showed potent antioxidant activity.ConclusionsForty‐seven compounds are described fromP. sanctopaulensis. The combination of different techniques of nuclear magnetic resonance (NMR) spectroscopy and computational calculations allowed the unequivocal structure elucidation of a new cadinene. The clustering analysis showed similarities between the flavonoids identified inP. sanctopaulensisand inChromolaenaspecies.
Side‐chain crystallization and phase transition of poly[styrene‐co‐(maleic anhydride)]‐g‐alkylamine comb‐like polymers
Authors: Mao Huiqin , Wang Yanpeng , Wang Haixia , Li Lang , Shi Haifeng 
Published: August 2021

AbstractTaking NHCO as the chemical spacer, poly[styrene‐co‐(maleic anhydride)]‐g‐alkylamine (SMACnN) comb‐like polymers are prepared through grafting reaction between poly[styrene‐co‐(maleic anhydride)] and n‐alkylamine with n changing from 12 to 18. SMACnN comb‐like polymers present an obvious crystallization behavior owing to the introduced alkyl side chains, and the melting temperature and enthalpy of the side‐chain crystallites increase from 9.2 to 41.6 °C and from 6.0 to 17.6 kJ mol−1, respectively, showing a variation with the side‐chain length. At least 12 side‐chain carbon atoms are required to pack into a hexagonal crystal structure for SMACnN comb‐like polymers. Fourier transform infrared and X‐ray analysis results demonstrate the phase transition from hexagonal to an amorphous state, and the conformationally disordered alkyl chains affect the packing manner of side‐chain crystallites. Including the side‐chain length and polymer backbone, the chemical spacer between the side chain and the main chain influences the formation of side‐chain crystallites and the phase transition process. So, the study of SMACnN further strengthens the understanding of the phase transition behavior and side‐chain crystallization of comb‐like polymers triggered by the side‐chain length and the microstructure differences. © 2021 Society of Industrial Chemistry.
Cardiovascular sequelae of sports‐related concussions
Authors: Krzyzaniak Halli , Fatehi Hassanabad Ali 
Published: August 2021

AbstractWe are becoming more aware of sports‐related concussions (SRCs). Current return‐to‐play (RTP) guidelines are often based on subjective clinical symptoms rather than objective physiologic measures. Although evidence is limited, the purpose of this article is to summarize the data pertaining to acute and chronic cardiovascular effects of SRCs, and to determine whether there are objective metrics that could improve currently used RTP protocols. Research shows that SRCs cause cardiovascular autonomic nervous system (CV‐ANS) dysfunction induced by decreased baroreceptor sensitivity (BRS). This disturbance persists past the point of clinical symptom resolution and can worsen through subsequent exertion, which may impact long‐term recovery. Further studies are needed to establish the most appropriate physiologic metrics for analyzing recovery post‐SRC and whether the addition of physiologic measures to RTP guidelines improves recovery from these injuries. This is an understudied area that carries important clinical implications. Larger and more robust trials are warranted to inform the development of guidelines that should focus on lessening the compounding effects of multiple concussions and improve the management of SRCs.
Improving invasive species management using predictive phenology models: an example from brown marmorated stink bug (Halyomorpha halys) inJapan
Authors: Kamiyama Matthew T , Matsuura Kenji , Yoshimura Tsuyoshi , Yang Chin‐Cheng Scotty 
Published: August 2021

AbstractBACKGROUNDIn order to better understand the population dynamics of invasive species in their native range, we developed two predictive phenological models using the ubiquitous invasive insect pest,Halyomorpha halys(Stål) (Hemiptera: Pentatomidae), as the model organism. Our work establishes a zero‐inflated negative binomial regression (ZINB) model, and a general additive mixed model (GAMM) based on 11 years of black light trap monitoring ofH. halysat three locations in Japan.RESULTSThe ZINB model indicated that degree days (DD) have a significant effect on the trap catch of adultH. halys, and that precipitation has no effect. A dataset generated by 1000 simulations from the ZINB suggested that higher predicted trap catches equated to a lower probability of encountering a zero‐count. The GAMM produced a cubic regression smooth curve which forecasts the seasonal phenology ofH. halysas following a bell‐shaped trend in Japan. Critical DD points during the field season in Japan included 261 DD for firstH. halysadult detection and 1091 DD for peak activity.CONCLUSIONSThis study establishes the first models capable of forecasting nativeH. halyspopulation dynamics based on DD. These robust models practically improve population forecasting ofH. halysin the future and help fill gaps in knowledge pertaining to its native phenology, thus ultimately contributing to the progression of efficient management of this globally invasive species. © 2021 Society of Chemical Industry.
A LAMP (loop‐mediated isothermal amplification) test for rapid identification of Khapra beetle (Trogoderma granarium)
Authors: Rako Lea , Agarwal Arati , Semeraro Linda , Broadley Adam , Rodoni Brendan C , Blacket Mark J 
Published: August 2021

AbstractBACKGROUNDKhapra beetle (Trogoderma granarium Everts) is a significant pest of food products around the world, causing great losses of stored grain and produce, with export restrictions imposed on countries with established beetle populations. Khapra beetle is a high‐priority exotic invertebrate pest in many countries requiring a rapid quarantine/biosecurity response when incursions occur. To address this, we developed a novel Khapra LAMP (loop‐mediated isothermal amplification) assay using a portable real‐time fluorometer and an additional 18S ribosomal DNA (18S) insect control LAMP assay for confirmation of the presence of insect DNA. Both LAMP tests can be performed either in a portable real‐time fluorometer or using simple, visual colorimetric technique.RESULTSBoth the Khapra and 18S LAMP tests amplify positive samples within ≤ 25 min, with an anneal derivative temperature of 77.7 ± 0.7 °C for Khapra LAMP test and 88.0 ± 1.0 °C for 18S. The new Khapra LAMP assay is sensitive to very low levels of DNA (1.02 × 10−6 ng μL−1). Additionally, we developed a gBlock double stranded DNA fragment for use as positive Khapra control with a different anneal derivative of 80 °C. Both assays are simple to use in the field and are capable of amplifying DNA from target beetles, even when samples are partially degraded which is typically found during surveillance activities. By screening a broad panel of Dermestidae species we demonstrate that our new assay is species‐specific, with no detections of false positives. Also, we evaluated multiple DNA extraction methods, with both QuickExtract and HotSHOT extraction methods proving suitable for in‐field use.CONCLUSIONThe novel Khapra and 18S LAMP assays should improve speed, accuracy and confidence of detection of Khapra beetle at incursion points and aid rapid biosecurity responses in any country affected, especially as the assays described here are portable and easy to implement in the field conditions where resources are limited. © 2021 The Authors. Pest Management Science published by John Wiley & Sons Ltd on behalf of Society of Chemical Industry.
Integrated sample desalting, enrichment, and ionization on an omniphobic glass slide for direct mass spectrometry analysis
Authors: Wang Jing , Valentine Stephen J. , Li Peng 
Published: August 2021

RationaleDirect and rapid mass spectrometry (MS) analysis is desired for many applications including environmental monitoring, forensic analysis, chemical and biological defense, and point‐of‐care testing. However, sample pretreatment is often necessary for analyzing targets from complex matrices using MS due to ion suppression. To achieve rapid MS analysis calls for simple and efficient solutions for sample processing and ionization. Here, a simple sample pretreatment and ionization workflow is reported, which achieves sample desalting, enrichment, and ionization on a single glass slide.MethodsDesalting is achieved based on crystallization and re‐dissolution‐induced spontaneous separation of analytes and salt. Efficient sample enrichment is achieved during the crystallization process by modifying the glass surface with an omniphobic coating. Finally, vibrating sharp‐edge spray ionization is employed to ionize the target molecules directly on the glass slide. Thus, all the necessary sample operations prior to MS analysis are completed on the sample glass slide.ResultsEfficient sample enrichment on the omniphobic glass slide is first visualized using food dyes. The benefits of the desalting and enrichment steps for detecting macrolide antibiotics in 1× phosphate buffered saline (PBS) solutions are demonstrated by comparing samples with different treatment procedures. Finally, quantification of macrolide antibiotics from PBS and serum samples is demonstrated. A linear range between 2 nM and 10 μM has been achieved for the serum sample with a limit of detection of 1 nM.ConclusionsA simple, flexible, low‐cost, and highly integrated workflow for detecting target molecules from complex matrices using MS is demonstrated. This method will be valuable to many applications that require rapid and efficient MS analysis of complex samples.
Reinforcing the Induction of Immunogenic Cell Death Via Artificial Engineered Cascade Bioreactor‐Enhanced Chemo‐Immunotherapy for Optimizing Cancer Immunotherapy
Authors: Sun Kai , Hu Jinzhong , Meng Xiangyu , Lei Yunfeng , Zhang Xuezhong , Lu Zhuoxuan , Zhang Liming , Wang Zhifei 
Published: August 2021

AbstractTraditional chemo‐immunotherapy can elicit T cell immune response by inducing immunogenic cell death (ICD), however, insufficient ICD limits the lasting antitumor immunotherapeutic efficacy. Herein, tadpole–ovoid manganese‐doped hollow mesoporous silica coated gold nanoparticles (Au@HMnMSNs) as biodegradable catalytic cascade nanoreactors are constructed to generate intratumoral high‐toxic hydroxyl radicals combined with DOX and Aspirin (ASA) for enhancing the induction of ICD and maturation of dendritic cells (DCs). The released Mn2+ can catalyze endogenous H2O2 to hydroxyl radicals, while internal gold nanoparticles mimetic glucose oxidase (GOx) converted glucose into H2O2 to accelerate the generation of hydroxyl radicals. On the other hand, tadpole oval‐structured Au@HMnMSNs can avoid the inactivation of gold nanoparticles due to strong protein adsorption. The introduction of ASA is to recruit DCs and cytotoxic T lymphocytes (CTLs) to tumor sites and restrain the intratumoral infiltration of immunosuppressive cells by decreasing the expression of prostaglandin E2 (PGE2). Accordingly, this work presents a novel insight to introduce GOx‐like catalytic cascade ICD nano‐inducer into antitumor immunotherapy for synergistic tumor therapy.
Nanocellulose Length Determines the Differential Cytotoxic Effects and Inflammatory Responses in Macrophages and Hepatocytes
Authors: Li Jiulong , Wang Xiang , Chang Chong Hyun , Jiang Jinhong , Liu Qi , Liu Xiangsheng , Liao Yu‐Pei , Ma Tiancong , Meng Huan , Xia Tian 
Published: August 2021

AbstractNanocellulose including cellulose nanocrystal (CNC) and cellulose nanofiber (CNF) has attracted much attention due to its exceptional mechanical, chemical, and rheological properties. Although considered biocompatible, recent reports have demonstrated nanocellulose can be hazardous, including serving as drug carriers that accumulate in the liver. However, the nanocellulose effects on liver cells, including Kupffer cells (KCs) and hepatocytes are unclear. Here, the toxicity of nanocellulose with different lengths is compared, including the shorter CNCs (CNC‐1, CNC‐2, and CNC‐3) and longer CNF (CNF‐1 and CNF‐2), to liver cells. While all CNCs triggered significant cytotoxicity in KCs and only CNC‐2 induced toxicity to hepatocytes, CNFs failed to induce significant cytotoxicity due to their minimal cellular uptake. The phagocytosis of CNCs by KCs induced mitochondria ROS generation, caspase‐3/7 activation, and apoptotic cell death as well as lysosomal damage, cathepsin B release, NLRP3 inflammasome and caspase‐1 activation, and IL‐1β production. The cellular uptake of CNC‐2 by hepatocytes is through clathrin‐mediated endocytosis, and it induced the caspase‐3/7‐mediated apoptosis. CNC‐2 shows the highest levels of uptake and cytotoxicity among CNCs. These results demonstrate the length‐dependent mechanisms of toxicity on liver cells in a cell type‐dependent fashion, providing information to safely use nanocellulose for biomedical applications.
Prediction of compressive and splitting tensile strength of concrete with fly ash by using gene expression programming
Authors: Shah Hammad Ahmed , Rehman Sardar Kashif Ur , Javed Muhammad Faisal , Iftikhar Yusra 
Published: August 2021

AbstractThe mechanical properties of concrete are one of the most important properties in a design code. Accurate prediction models for mechanical properties are always desirable. Given environmental benefits, fly ash (FA) is often used as a replacement for Portland cement. In this study, two mechanical properties of concrete with FA, that is, compressive strength and splitting tensile strength were modeled by using gene expression programming (GEP). The GEP models were compared with response surface methodology, multiple linear and nonlinear regression. The sensitivity and parametric analysis were also performed. In addition, the influence of parameters of the GEP algorithm on the performance of the developed GEP models was evaluated by testing various linking functions, head sizes, number of genes, number of chromosomes, and fitness functions. It was revealed that the models developed by GEP have high predictive and generalization capability for both and of concrete with FA as compared with the other modeling techniques.
Kampo medicine can improve quality of life and prolong hemodialysis implementation in patients with advanced‐stage chronic kidney disease
Authors: Shimizu Masayuki , Takayama Shin , Ishizawa Kota , Abe Michiaki , Ishii Tadashi 
Published: August 2021

ABSTRACTCasesChronic kidney disease (CKD) increases in an aging society and eventually leads to hemodialysis (HD). We present two cases of advanced CKD, successfully supported with Kampo medicine (KM), and resulting in delayed initiation of HD. To begin, a 58‐year‐old man with advanced CKD visited the Kampo clinic. His physical findings were general edema and oliguria. Kampo diagnosis showed spleen[™] and kidney[™] deficiencies with fluid[™] retention and blood[™] stasis (the superscript suffix [TM] indicates words (general and medical terms) that are used as Kampo medical terms). Second, a 70‐year‐old woman with advanced CKD had to transfer to the evacuation center because of the Great East Japan earthquake. Two weeks later, her body weight increased with edema and oliguria. Emergency HD was indicated; however, the area was broken down by the earthquake.OutcomeAs an alternative treatment, the first patient was administered KM to tonify the spleen[™] and kidney[™] functions with smoothing fluid[™] and blood[™]. As a result, his serum creatinine (sCr) level decreased from 5.99 to 2.23 mg/dL after five months of administration. Finally, implementation of regular HD was initiated which was prolonged for three years. Similar to the first case, the second patient was prescribed KM; her sCr level decreased from 9.2 to 4.5 mg/dL after a month of administration. Finally, implementation of regular HD was initiated which was prolonged for two years.ConclusionRegular HD implementation was prolonged in advanced CKD patients using KM; thus, it is a supportive therapy for advanced CKD patients.
PAD4 inhibitor promotes DNA damage and radiosensitivity of nasopharyngeal carcinoma cells
Authors: Chen Hao , Wei Lining , Luo Min , Wang Xiangping , Zhan Yongzi , Mao Yan , Huang Changjie , Li Jianmin , Lu Heming 
Published: August 2021

AbstractPeptidylarginine deiminases 4 (PAD4), a kind of enzyme capable of converting protein arginine or mono‐methylarginine into citrulline, has been identified to display a key role in diverse diseases. Radiotherapy is frequently used in nasopharyngeal carcinoma (NPC) treatment and induces DNA double strand breaks. In this study, whether PAD4 inhibitor YW3‐56 affects the radiosensitivity of NPC cells was explored. RT‐qPCR, immunofluorescence, western blot, clonogenic survival, and flow cytometry assays were used to assess the function of PAD4 and YW3‐56 in NPC. We found the upregulation of PAD4 expression in NPC cells. PAD4 overexpression suppressed NPC cell apoptosis and promoted cell cycle, while PAD4 depletion had an opposite result. Moreover, the survival of NPC cells after irradiation was increased by overexpression of PAD4. PAD4 overexpression inhibited DNA damage and sensitivity of NPC cells to irradiation. Functional assays showed that YW3‐56 treatment promoted DNA damage, apoptosis, and radiosensitivity of NPC cells. Importantly, YW3‐56 treatment inhibited tumor growth in vivo. Overall, this study revealed the efficacy of PAD4 inhibitor YW3‐56 in promoting sensitivity of NPC cells to irradiation.
Acute intestinal obstruction after methylene‐diphenyl‐diisocyanate‐based glue ingestion in a dog
Authors: Markou Miltiadis , Anatolitou Anthi 
Published: August 2021

AbstractA 2‐year‐old, male German Shepherd dog with a history of chronic diarrhea was presented for restlessness and vomiting 4 hours after chewing a plastic container with methylene‐diphenyl‐diisocyanate (MDI)‐based glue. Clinical examination revealed dehydration, fever and a large painful rigid mass in the cranial abdomen. Abdominal radiography showed a radiopaque, round, cranial abdominal mass, along with air‐filled loops proximally and distally. Except for leukocytosis, high blood haematocrit and increased total proteins, blood and serum analysis tests were normal. After initial stabilization, the foreign body was removed, along with part of the jejunum, through enterectomy and enteroanastomosis. On macroscopic evaluation, the foreign body was embedded in the intestinal mucosa. The dog recovered uneventfully. To the authors' knowledge, this is the first reported case of intestinal obstruction after MDI‐based glue ingestion in a dog.
Machine learning in drug design: Use of artificial intelligence to explore the chemical structure–biological activity relationship
Authors: Staszak Maciej , Staszak Katarzyna , Wieszczycka Karolina , Bajek Anna , Roszkowski Krzysztof , Tylkowski Bartosz 
Published: August 2021

AbstractThe paper presents a comprehensive overview of the use of artificial intelligence (AI) systems in drug design. Neural networks, which are one of the systems employed in AI, are used to identify chemical structures that can have medical relevance. Successful training of neural networks must be preceded by the acquisition of relevant information about chemical compounds, functional groups, and their possible biological activity. In general, a neural network requires a large set of training data, which must contain information about the chemical structure–biological activity relationship. The data can come from experimental measurements, but can also be generated using appropriate quantum models. In many of the studies presented below, authors showed a significant potential of neural networks to produce generalizations based on even relatively narrow training data. Despite the fact that neural network systems have been known for more than 40 years, it is only recently that they have seen rapid development due to the wider availability of computing power. In recent years, there has been a growing interest in deep learning techniques, bringing network modeling to a new level of abstraction. Deep learning allows combining what seems to be causally distant phenomena and effects, and to associate facts in a way resembling the human mind.This article is categorized under:
Computer and Information Science > Chemoinformatics
Mechanism of catalytic ozonation for elimination of methyldopa with Fe3O4@SiO2@CeO2 catalyst
Authors: Xiong Pan , Fan Siqi , Song Jinshan , Dai Qizhou 
Published: August 2021

AbstractIn this study, a magnetic nanocatalyst (Fe3O4@SiO2@CeO2) was prepared and applied in the catalytic ozonation of methyldopa (MD). The effects of operational parameters on catalytic ozonation performance were investigated, including ozone dosage, catalyst dosage, initial MD concentration, and pH. The removal of MD was 45.2% in ozonation, whereas the efficiency was achieved to 83.0% with the addition of Fe3O4@SiO2@CeO2. The results showed that Fe3O4@SiO2@CeO2 could significantly improve the catalytic ozonation performance. And the enhanced mechanism study showed that it was attributed to promotion of ozone decomposition to generate hydroxyl radical. The reaction model was explored, and the reaction rates were calculated for the MD degradation in catalytic ozonation. A higher degradation efficiency of MD in catalytic ozonation was attributed to the enhanced surface effect of the catalysts, which was confirmed by using TBA, PO43−, and p‐BQ as scavengers of hydroxyl radical, surface reaction, and superoxide radical. The hydroxyl radical and superoxide radical played an important role in the degradation of MD. The mechanism of catalytic ozonation by Fe3O4@SiO2@CeO2 was discussed via X‐ray photoelectron spectroscopy (XPS) spectra and experimental data.