bluuebunny/crossref_metadata_2025 huggingface dataset:
A caroticocavernous fistula without vascular injury following endoscopic transsphenoidal excision of a tuberculum sellae meningioma—A case report
Authors: Ngui Jesse Zen , Higginbotham George , Kanesen Davendran , Lau Jia Him , Tang Ing Ping , Liew Donald N. S.
Published: May 2021

Caroticocavernous fistulae can occur following transsphenoidal surgery even without evidence of carotid artery injury. A role of vascularized flap reconstruction may be contributory.
Uterine cervical involvement of non‐Hodgkin lymphoma: Rare cause of postcoital bleeding
Authors: Birge Özer , Bakır Mehmet Sait , Dinc Can , Karadag Ceyda , Boduroglu Ahmet , Simsek Tayup
Published: May 2021

It should be kept in mind that non‐Hodgkin lymphoma may involve uterine cervix and a multidisciplinary approach should be adopted.
GAD‐65 antibodies in a case of HNF1A‐Maturity‐Onset Diabetes of the Young: Double diabetes?
Authors: Sjöholm Åke
Published: May 2021

Diabetes classification is not as defined as it used to be. A patient with one type of diabetes can have diagnostic criteria of another type, which may affect the course of the disease. Clinicians need to consider that when dealing with patients who do not fit the exact description of their diagnosed type of diabetes.
Successful radiotherapy of de novo hypopharyngeal cancer in a Fanconi anemia patient with previous esophageal cancer
Authors: Babaei Mohammad , Roudini Kamran , Shirkhoda Mohammad , Ganjalikhani Maryam , Kolahdouzan Kasra
Published: May 2021

Definitive radiotherapy was effectively used for treatment of de novo hypopharyngeal SCC in a previous esophageal cancer patient with a history of Fanconi anemia, resulting in a complete clinical response.
Immunological profile of neonatal osteomyelitis cases
Authors: Sako Ikumi , Iijima Hiroyuki , Matsui Toshihiro , Shoji Kensuke , Ishikawa Takashi , Ishiguro Akira
Published: May 2021

Osteomyelitis in childhood is often hematogenous and neonates are generally prone to bacteremia because of immature immunity. Neonatal osteomyelitis occurs even in the absence of apparent immunological or perinatal abnormalities.
A case of obstructive jaundice without biliary stones in a low resource setting
Authors: Weledji Elroy Patrick , Ndono Dominique Ngono , Zouna Frank
Published: May 2021

Although not common, Mirizzi's syndrome (type 1) is a differential diagnosis in a patient with cholecystitis and obstructive jaundice, after a thorough clinical assessment. The jaundice would be resolved by cholecystectomy.
Fabrication of h‐BN/SiO2 Nanofibers Showing High Olefins Productivity in Oxidative Dehydrogenation of Propane
Authors: Ding Ding , Yan Bing , Wang Yang , Lu An‐Hui
Published: May 2021

Fibrous nanomaterials have drawn considerable attention in the field of catalysis due to the promoted utilization of the surface and facilitated mass transfer process. In this study, we prepared one‐dimensional nanofiber catalysts consisting of hexagonal boron nitride/silica oxide (h‐BN/SiO2) via electrospinning method. The key is to prepare uniform sols consisting of exfoliated h‐BN. The diameters of the nanofiber catalysts can be tuned in the range of 150–300 nm through h‐BN loading change. When used in oxidative dehydrogenation of propane (ODHP), the obtained nanofibrous catalysts exhibited a 12.4 % conversion of propane and 85.1 % selectivity towards propylene, with remarkable olefins productivity of 24.9 golefins ⋅ gBN−1 ⋅ h−1, which is more than 5 times higher than that of bulk ODHP catalysts reported to date. This study shines light on the specific one‐dimensional fibrous structure containing dispersed h‐BN as well as a new strategy of preparing more efficient boron‐based catalysts in the ODHP process.
Preparation of (R)‐3‐aminopiperidine by resolution with optically active cyclic phosphoric acids
Authors: Sun Yujuan , Hu Beibei , Jing Yongshuai , Wu Jialiang , Zhou Maochao , Chen Meng , Hao Feifei , Zhang Chen , Sun Fengxia
Published: May 2021

(R)‐3‐aminopiperidine ((R)‐APD), a key intermediate for alogliptin, trelagliptin, and linagliptin, was successfully resolved from racemic 3‐aminopiperidine with an enantiomerically pure resolving agent, namely, (R)‐4‐(2‐chlohydroxy‐1.3.2‐dioxaphosphorinane 2‐oxide ((R)‐CPA), via diastereomeric salt formation. By this resolution approach, (R)‐3‐aminopiperidine was obtained in 99.5% yield with 99.6%e.e.
Model‐based multi‐objective particle swarm production optimization for efficient injection/production planning to improve reservoir recovery
Authors: Farahi Mohammad M. M. , Ahmadi Mohammad , Dabir Bahram
Published: May 2021

This study employs an adjusted version of the multi‐objective particle swarm optimization (MOPSO) algorithm to plan an optimized reservoir's injection/production strategy. Three case studies, including two water‐flooding benchmark models and one gas‐condensate problem, are exercised as subjected problems to validate the MOPSO approach. The contradicting values of objectives, long‐term net present value (LNPV) versus short‐term net present value (SNPV), are obtained so that relying on a Pareto front improves decision‐making. In one water‐flooded case, inflow control valves of smart wells are considered to be adjusted within the optimization, while in the second case, the optimized well injection rates are control variables. The obtained results for water‐flooded reservoirs are shown to optimize the competitive objective functions more than the previous efforts in the literature. Moreover, 10 different permeability maps of the second case are implemented to obtain the optimum injection rates to perform optimization under uncertainty. The MOPSO robustly optimized the production/injection strategy in the presence of model uncertainty. In the gas‐condensate problem, the optimal gas injection rate in the SPE‐3 benchmark model is determined. The gas‐condensate case's outputs yield a decreased oil saturation result in the reservoir compared to non‐optimized production scenarios. Results illustrate that for all cases, MOPSO can provide optimal injection/production scenarios. Therefore, the proposed scheme gives the advantage of deciding between the set of results into a decision‐maker to optimize the production program by trading‐off within different strategies. Besides the Pareto fronts with adequate variety and steadiness, a great converging rate is the main advantage of this method.
Creating digital learning environments without programming knowledge
Authors: Müller Laurence , Müller Stefan , Reiners Christiane S.
Published: May 2021

In Zeiten von Distanzunterricht wünschen sich viele Chemielehrende mehr Möglichkeiten, um Lernenden chemisches Fachwissen digital und differenziert vermitteln zu können. Um diesen Lehrenden neue Anregungen zu bieten, werden im Beitrag Möglichkeiten vorgestellt, wie sich mit einfachen Mitteln und ohne Programmierkenntnisse digitale Lernwelten zu chemischen Fachinhalten entwickeln und erproben lassen. So können mit wenigen Klicks PowerPoint‐Präsentationen in „Point‐and‐Click“‐Lernumgebungen für den Chemieunterricht umgewandelt werden. Die erläuterten Funktionen wurden im Rahmen des Projektes „e‐lement“ von Lehramtsstudierenden der Universität zu Köln im schulischen Kontext mit Lernenden erprobt und evaluiert.
Reflections on digitality using the example of internet phenomenon challenges in the chemistry teacher training
Authors: Werthmüller Julia , Prechtl Markus
Published: May 2021

Challenges rufen im Internet Resonanz hervor. Die teils gesundheitsgefährdenden Aktionen werden in sozialen Medien verbreitet. Da sie Bestandteil des Alltags von Jugendlichen sind, betreffen sie schulische Kontexte. Folglich sollte das Thema im Lehramt Chemie mit einer Schwerpunktsetzung auf Digitalität reflektiert werden.
Prognostic implications of calculated Apo‐lipoprotein B in patients with ST‐segment elevation myocardial infarction undergoing primary percutaneous coronary intervention: Outcome is tied to lower cut‐points
Authors: Ghodsi Saeed , Mohebi Mehrnaz , Sadre‐Bafghi Seyed‐Ali , Poorhosseini Hamidreza , Salarifar Mojtaba , Alidoosti Mohammad , Haji‐Zeinali Ali‐Mohammad , Amirzadegan Alireza , Aghajani Hassan , Jenab Yaser , Hosseini Zahra
Published: May 2021

Background

Debates still surround using lipoproteins including Apo‐B in risk assessment, management, and prognosis of patients with coronary artery disease. During an acute ST‐segment elevation myocardial infarction, Apo‐B might help to achieve incremental prognostic information.

Objective

We sought to determine the potential prognostic utility of calculated Apo‐B in a cohort of patients with STEMI undergoing primary PCI.

Methods

A retrospective cohort study was conducted enrolling 2,259 patients with a diagnosis of acute STEMI who underwent primary PCI. Apo‐B was obtained using a valid equation based on initial lipid measurements. High Apo‐B was defined as a level of 65 or higher. Primary endpoint of the study was major adverse cardiovascular events (MACE).

Results

Mean age of the participants was 59.54 years and 77.9% of them were male. After a Median follow up of 15 (6.2) months, high Apo‐B was associated with MACE and the OR (95% CI) was 3.02 (1.07–8.47), p = .036. Odds ratios for prediction of MACE pertaining to LVEF, and smoking were 0.97 (p = .044), and 1.07 (p = .033), respectively. However, High Apo‐B was not able to predict suboptimal TIMI flow. Accordingly, the Odds ratio was 0.56 (0.17–1.87), p = 0.349. The power of High LDL‐C and Non‐HDLC for prediction of MACE were assessed in distinct models. Attained odds ratios were [2.40 (0.90–6.36), p = .077] and [1.80 (0.75–4.35), p = 0.191], respectively.

Conclusion

Calculated Apo‐B appears to be a simple tool applicable for prediction of cardiovascular events in patients with STEMI superior to both Non‐HDLC and LDL‐C.
Understanding the characteristics of US cancer survivors with informal caregivers
Authors: Borsky Amanda E. , Zuvekas Samuel H. , Kent Erin E. , de Moor Janet S. , Ngo‐Metzger Quyen , Soni Anita
Published: May 2021

Background

Although informal caregivers such as family and friends provide people with cancer needed physical care and emotional support, little is known about which individuals have access to such caregivers. The purpose of this article is to provide a nationally representative description of the sociodemographic characteristics of cancer survivors who have or had an informal caregiver in the United States.

Methods

Cross‐sectional data were taken from the Experiences With Cancer Survivorship Supplement of the Medical Expenditure Panel Survey in 2011, 2016, and 2017. People were cancer survivors from diagnosis until the end of life. The study population consisted of adult survivors of cancer other than nonmelanoma skin cancer who were treated for cancer less than 3 years before the survey and were living in the community (n = 720). The main outcome measure was whether or not the cancer survivor reported having an informal caregiver.

Results

In the United States, 55.2% of cancer survivors reported having an informal caregiver during or after their cancer treatment. The relationship of the caregiver to the survivor varied by sex: males were more likely to have a spouse as their caregiver, and females were more likely to have a child as their caregiver. In multivariate analyses, cancer survivors who were female, were married, were of a race/ethnicity other than White, or were in poor health were more likely to have an informal caregiver.

Conclusions

Future research can examine whether those without informal caregivers might need more formal support as they undergo cancer treatment and transition into cancer survivorship.
Electronic symptom monitoring in pediatric patients hospitalized for chemotherapy
Authors: Leahy Allison Barz , Schwartz Lisa A. , Li Yimei , Reeve Bryce B. , Bekelman Justin E. , Aplenc Richard , Basch Ethan M.
Published: May 2021

Background

Using patient‐reported outcomes for symptom monitoring in oncology has resulted in significant benefits for adult patients with cancer. The feasibility of this approach has not been established in the routine care of children with cancer.

Methods

The Pediatric Patient‐Reported Outcomes version of the Common Terminology Criteria for Adverse Events (Ped‐PRO‐CTCAE) is an item library that enables children and caregivers to self‐report symptoms. Ten symptom items from the Ped‐PRO‐CTCAE were uploaded to an online platform. Patients at least 7 years old and their caregivers were prompted by text/email message to electronically self‐report daily during a planned hospitalization for chemotherapy administration. Symptom reports were emailed to the clinical team caring for the patient, but no instructions were given regarding the use of this information. Rates of patient participation and clinician responses to reports were systematically tracked.

Results

The median age of the participating patients (n = 52) was 11 years (range, 7‐18 years). All patients and caregivers completed an initial login, with 92% of dyads completing at least 1 additional symptom assessment during hospitalization (median, 3 assessments; range, 0‐40). Eighty‐one percent of participating dyads submitted symptom reports on at least half of hospital days, and 54% submitted reports on all hospital days. Clinical actions were taken in response to symptom reports 21% of the time. Most patients felt that the system was easy (73%) and important (79%). Most clinicians found symptom reports easy to understand and useful (97%).

Conclusions

Symptom monitoring using patient‐reported outcome measures for hospitalized pediatric oncology patients is feasible and generates data valued by clinicians and patients.
Efficient computation of positional population counts using SIMD instructions
Authors: Klarqvist Marcus D. R. , Muła Wojciech , Lemire Daniel
Published: May 2021

In several fields such as statistics, machine learning, and bioinformatics, categorical variables are frequently represented as one‐hot encoded vectors. For example, given eight distinct values, we map each value to a byte where only a single bit has been set. We are motivated to quickly compute statistics over such encodings. Given a stream of k‐bit words, we seek to compute k distinct sums corresponding to bit values at indexes 0, 1, 2, …, k − 1. If the k‐bit words are one‐hot encoded then the sums correspond to a frequency histogram. This multiple‐sum problem is a generalization of the population‐count problem where we seek the sum of all bit values. Accordingly, we refer to the multiple‐sum problem as a positional population‐count. Using SIMD (Single Instruction, Multiple Data) instructions from recent Intel processors, we describe algorithms for computing the 16‐bit position population count using less than half of a CPU cycle per 16‐bit word. Our best approach uses up to 400 times fewer instructions and is up to 50 times faster than baseline code using only regular (non‐SIMD) instructions, for sufficiently large inputs.
Protecting Plant Stands: Peanut Industry Moves Quickly to Address Emerging Disease Threat
Authors: Brenneman Tim
Published: May 2021

Uniform stands of 4 plants/ft are recommended for runner peanuts to obtain maximum yield and manage stand‐sensitive diseases such as tomato spotted wilt virus that can cause serious crop loss. Numerous seed‐ and soil‐borne diseases can threaten stands if not controlled. With increasing heat and drought stress, such as experienced in 2019, Aspergillus is of particular concern. Seed treatment fungicides are the first line of defense, but the unexpected development of resistance to a key fungicide class (QoIs) just prior to planting in 2020 caused the industry to rapidly alter its standard programs. Another major industry change is a shift from dust formulations to a liquid polymer delivery system. Earn 0.5 CEUs in Integrated Pest Management by reading the article and taking the quiz at www.certifiedcropadviser.org/education/classroom/classes/980.
COMMD10 inhibits tumor progression and induces apoptosis by blocking NF‐κB signal and values up BCLC staging in predicting overall survival in hepatocellular carcinoma
Authors: Yang Mi , Wu Xixi , Li Lu , Li Shaoqun , Li Nan , Mao Mengyuan , Pan Suming , Du Richang , Wang Xiaoqing , Chen Min , Xiao Nanjie , Zhu Xiaohui , He Guoyang , Zhang Longshan , Huang Weiqiang , Pan Hua , Deng Lan , Chen Longhua , Liang Li , Guan Jian
Published: May 2021

Background

Hepatocellular carcinoma (HCC) is the third leading cause of cancer mortality worldwide. Currently, there is limited knowledge of dysregulation of cellular proliferation and apoptosis that contribute to the malignant phenotype in HCC. Copper metabolism gene MURR1 domain 10 (COMMD10) is initially identified as a suppressor gene in the pathogenesis of HCC in our observations. Here we aimed to explore its function and prognostic value in the progression of HCC.

Methods

Functional experiments were performed to explore the role of COMMD10 in HCC. The molecular mechanisms of COMMD10 were determined by luciferase assay, immunofluorescence, and immunoprecipitation. The nomogram was based on a retrospective and multicenter study of 516 patients who were pathologically diagnosed with HCC from three Chinese hospitals. The predictive accuracy and discriminative ability of the nomogram were determined by a C‐index and calibration curve and were compared with COMMD10 and the Barcelona Clinic Liver Cancer (BCLC) staging system. The primary endpoint was overall survival (OS).

Results

COMMD10 expression was significantly lower in HCC than that in normal liver tissues. In vitro and in vivo experiments revealed that COMMD10 suppressed cell proliferation and induced apoptosis in HCC. Mechanistically, COMMD10 inhibits TNFα mediated ubiquitination of IκBα and p65 nuclear translocation through the combination of COMMD10‐N terminal to the Rel homology domain of p65, which inhibited NF‐κB activity and increased expression of cleaved caspase9/3 in HCC. Clinically, COMMD10 stratifies early‐stage HCC patients into two risk groups with significantly different OS. Additionally, the nomogram based on COMMD10 and BCLC stage yielded more accuracy than BCLC stage alone for predicting OS of HCC patients in three cohorts.

Conclusions

COMMD10 suppresses proliferation and promotes apoptosis by inhibiting NF‐κB signaling and values up BCLC staging in predicting OS, which provides evidence for the identification of potential therapeutic targets and the accurate prediction of prognosis for patients with HCC.
Liquid chromatography–mass spectrometry behavior of Girard's reagent T derivatives of oxosteroid intact phase II metabolites for doping control purposes
Authors: Kiousi Polyxeni , Fragkaki Argyro G. , Kioukia‐Fougia Nassia , Angelis Yiannis S.
Published: May 2021

Intact phase II steroid metabolites have poor product ion mass spectra under collision‐induced dissociation (CID) conditions. Therefore, we present herein the liquid chromatography–electrospray ionization–tandem mass spectrometry (LC–ESI–MS/(MS)) behavior of intact phase II metabolites of oxosteroids after derivatization. Based on the fact that Girard's reagent T (GRT), as derivatization reagent, was both convenient and efficient in terms of the enhancement in the ionization efficiency and the production of diagnostic product ions related to the steroid moiety, the latter was preferably selected between methoxamine and hydroxylamine upon the model compounds of androsterone glucuronide and androsterone sulfate. Sixteen different glucuronides and 29 sulfate conjugated metabolites of anabolic androgenic steroids (AASs), available either as pure reference materials or synthesized/extracted from administration studies, were derivatized with GRT, and their product ion spectra are presented. Product ion spectra include in all cases high number of product ions that in some cases are characteristic for certain structures of the steroid backbone. More specifically, preliminary results have shown major differences in fragmentation pattern for 17α/17β‐isomers of the sulfate conjugates, but limited differentiation for 17α/17β‐isomers of glucuronide conjugates and for 3α/3β‐ and 5α/5β‐stereoisomers of both sulfate and glucuronide conjugates. Further to the suggestion of the current work, application on mesterolone administration studies confirmed—according to the World Anti‐Doping Agency (WADA) TD2015IDCR—the presence of seven intact phase II metabolites, one glucuronide and six sulfates with use of LC–ESI–MS/(MS).
Identifying “vital attributes” for assessing disturbance–recovery potential of seafloor communities
Authors: Gladstone‐Gallagher Rebecca V. , Hewitt Judi E. , Thrush Simon F. , Brustolin Marco C. , Villnäs Anna , Valanko Sebastian , Norkko Alf
Published: May 2021

Despite a long history of disturbance–recovery research, we still lack a generalizable understanding of the attributes that drive community recovery potential in seafloor ecosystems. Marine soft‐sediment ecosystems encompass a range of heterogeneity from simple low‐diversity habitats with limited biogenic structure, to species‐rich systems with complex biogenic habitat structure. These differences in biological heterogeneity are a product of natural conditions and disturbance regimes. To search for unifying attributes, we explore whether a set of simple traits can characterize community disturbance–recovery potential using seafloor patch‐disturbance experiments conducted in two different soft‐sediment landscapes. The two landscapes represent two ends of a spectrum of landscape biotic heterogeneity in order to consider multi‐scale disturbance–recovery processes. We consider traits at different levels of biological organization, from the biological traits of individual species, to the traits of species at the landscape scale associated with their occurrence across the landscape and their ability to be dominant. We show that in a biotically heterogeneous landscape (Kawau Bay, New Zealand), seafloor community recovery is stochastic, there is high species turnover, and the landscape‐scale traits are good predictors of recovery. In contrast, in a biotically homogeneous landscape (Baltic Sea), the options for recovery are constrained, the recovery pathway is thus more deterministic and the scale of recovery traits important for determining recovery switches to the individual species biological traits within the disturbed patch. Our results imply that these simple, yet sophisticated, traits can be effectively used to characterize community recovery potential and highlight the role of landscapes in providing resilience to patch‐scale disturbances.
Microbial species performance responses to environmental changes: genomic traits and nutrient availability
Authors: Hu Ang , Ren Minglei , Wang Jianjun
Published: May 2021

How microbial species performance indicators, such as growth rate and carbon assimilation rate, respond to environmental changes is a challenging question, especially for complex communities. This limits our ability to understand how species performance responses to environmental changes (that is, species environmental responses) of microbes could be linked to genomic traits and nutrient availability. Based on stable isotope labeling of DNA, we propose a new approach with effect‐size metrics to quantify the species environmental responses of microbes by comparing the species performance between defined control and treatment groups. The species performance within microbial communities of the natural or altered environments could be quantitatively determined with quantitative stable isotope probing (qSIP). We further apply this approach, namely effect‐size qSIP, to measure species environmental responses upon carbon and nitrogen additions for soil bacteria on mountainsides and to understand their responses from the perspective of genomic traits. Towards high elevations, there is a stronger nitrogen limitation that is indicated by the higher aggregated responses, measured as community‐weighted means, of bacterial growth rate upon nitrogen additions. The aggregated responses are further explained by genomic traits, which show higher percentages of significant Kyoto Encyclopedia of Genes and Genomes (KEGG) orthologues (KOs) and more diverse KEGG pathways under nutrient additions including nitrogen, and further improve the explanatory power of microbial environmental responses. Nitrogen‐induced responses at the species level show the strongest associations with essential KOs for rare species, whereas carbon‐induced responses show the strongest associations for dominant species. We conclude that, in addition to environmental determinants such as nitrogen limitation, genomic traits are extremely important for predicting microbial environmental responses at both the community and species levels. Taking advantage of this new approach at the species level, we reveal that rare and dominant species differentially respond to nutrient enrichment via their metabolic traits. The approach and findings can lead to a more holistic understanding of microbial environmental responses in natural habitats, which will be essential for predicting microbial community responses to global environmental changes.
Krill Lecithin as Surfactant for Preparation of Oil/Water Nanoemulsions as Curcumin Carriers
Authors: Velasco‐Rodríguez Luz del C. , Rascón Martha P. , Calvo Maria V. , Montalvo Rita M. , Fontecha Javier , García Hugo S.
Published: May 2021

Curcumin is a component in Curcuma longa L. with documented bioactive properties but has low bioavailability. To overcome this problem, curcumin nanoemulsions are prepared employing omega‐3‐rich phospholipids from krill oil as a surfactant and serve as curcumin carrying systems. The phospholipids are obtained through aqueous (LAD) and ethanolic (LED) degumming processes. The data obtained shows that LAD has a recovery of 70.7 ± 0.51% (w/w) phospholipids, being more efficient than LED with 45.97 ± 1.27% (w/w). Also, a higher content of omega‐3 fatty acids is found in LAD with 36 ± 2.14% (w/w). From the critical micellar concentration (CMC) as an assessment of emulsifying capability, it is found that the krill oil (KO), LAD, and LED has a CMC in the range 0.666–0.700 g L−1. Two formulations with different surfactant levels are developed: experiment A with 9.5% and experiment B with 4.75% (w/w) of krill lecithin are obtained by aqueous degumming. In the formulation of nanoemulsions average particle sizes of 139 ± 2.5 and 142 ± 5.3 nm are produced for experiments A and B, respectively. These results indicate that krill lecithin is an omega‐3 rich good surfactant which can be employed to encapsulate curcumin.

Practical applications: An interest has emerged in the food industry to develop surfactants with nutritional value. Phospholipids are natural emulsifiers that are widely used to form nanoemulsions because of their elevated interfacial activity. Krill oil has been reported to be an important source of phospholipids and omega‐3 fatty acids, which are mainly esterified to phospholipid moieties. Because of these properties, krill oil phospholipids could form micelles and function as carrier systems for bioactive compounds, thus increasing their permeability in the intestine. Consequently, the present work focused on obtaining a nanostructure using a natural surfactant that possesses fatty acids with nutritional value such as omega‐3 fatty acids. This will provide an added value to the product obtained, as well as improve the bioavailability of non‐polar bioactive compounds. The results obtained could justify the use of krill oil as a useful functional food additive.
Addressing the Target Identification and Accelerating the Repositioning of Anti‐Inflammatory/Anti‐Cancer Organic Compounds by Computational Approaches
Authors: Chini Maria Giovanna , Lauro Gianluigi , Bifulco Giuseppe
Published: May 2021

The use of computational chemistry techniques has led to notable advances in the structural and pharmacological investigation of organic compounds. The combination of quantum mechanical (QM) approaches with experimental methods (e. g., NMR spectroscopy) has contributed to the configurational and conformational structural assignment of the investigated items. Once this information has been obtained, in silico tools have been employed for assessing the pharmacological features of natural and synthetic molecules, especially those lacking precise information about their interacting macromolecules. With this aim, we have developed and implemented the Inverse Virtual Screening (IVS) computational methodology for addressing the target identification task. This minireview focuses on the key technical information and on successful examples about the convenient and fast use of such computational methods in the frame of the drug repositioning and the discovery of anti‐inflammatory/anti‐cancer agents.
HfO2‐CoO nanoparticles for electrochemical dopamine sensing
Authors: Butt Abdul Samad , Baig Nadeem , Khan Munezza , Ul‐Hamid Anwar , Sher Muhammad , Altaf Muhammad , Sohail Manzar
Published: May 2021

Dopamine (DA) is a neurotransmitter that plays a pivotal role in the brain's proper functioning and several other physiological processes. Herein, we demonstrate the miniaturized electrochemical sensor for detecting DA using hafnium metal‐organic framework (Hf‐MOF) derived new nanocomposite of hafnium and cobalt oxides (HfO2‐CoO). Calcination of Hf‐MOF coated with cobalt acetylacetonate complex [(Co(acac)2] yield HfO2‐CoO nanoparticles supported over in situ generated graphitic carbon. The excellent adsorption capabilities of HfO2 and highly catalytic CoO activity make this bimetallic HfO2‐CoO nanocomposite to display a stable response over a wide linear concentration range when used as electrode material in the electrochemical DA sensing process. Moreover, the computational study also proves that CoO improves the chemisorption properties of HfO2 for DA. Electrochemical studies are performed through cyclic voltammetry (CV), linear sweep voltammetry (LSV), and differential pulse voltammetry (DPV). For the case of LSV, the HfO2‐CoO nanocomposite modified glassy carbon electrode (HfO2‐CoO/GCE) exhibit a linear response to DA concentration ranging from 0.25 to 3.15 mM. However, with DPV HfO2‐CoO/GCE electrode has displayed a linear range of 10–190 μM and a detection limit of 1.8 μM is achieved. The electrode has also shown excellent stability, and only 19 % loss in its initial current response is observed over 150 days of specific interval testing. The HfO2‐CoO/GCE nanocomposite electrode, due to its unique feature of stability, selectivity, and sensitivity, has a good potential for use as an analytical tool for non‐enzymatic sensing of DA and other neurotransmitters in the human fluid.
Multifaceted ethylenediamine and hydrothermal assisted optimum reduced GO‐nanosulfur composite as high capacity cathode for lithium‐sulfur batteries
Authors: Tiwari Rupesh K. , Singh Shishir K. , Gupta Himani , Srivastava Nitin , Meghnani Dipika , Mishra Raghvendra , Patel Anupam , Tiwari Anurag , Tiwari Vimal K. , Singh Rajendra K.
Published: May 2021

A high specific capacity conducting reduced graphene oxide nanosulfur nanocomposite (RGOSNC) cathode is synthesized via deposition of nanosulfur on graphene oxide (GO) through the hydrothermal treatment in the presence of multifaceted ethylenediamine (EDA) for improving the performance of lithium‐sulfur battery (LiSB). The maximum utilization of active material (sulfur) is facilitated by the attachment of nanosulfur to GO via EDA, and further, optimum reduction of GO into conducting, porous and interconnected RGO is performed via hydrothermal treatment in the available solution having residual EDA. Therefore, GO is reduced in highly conducting RGO without the use of any external reducing agent; minimizing the chance of impurity in the synthesized RGOSNC. A three‐dimensional interconnected porous conducting architecture with nitrogen (heteroatom) doping in RGO of RGOSNC with conductivity ∼1.83 S/cm assists easy electron transportation through conducting RGO network and stabilizes intermediate polysulfide to prevent loss of active material during the electrochemical performance. The synthesized RGOSNC cathode material delivers high initial specific capacities 1448 and 1040 mAh/g at 0.1 and 0.5 C, respectively. Prepared LiSB maintains ∼741 mAh/g retention over 100 cycles at 0.5 C with excellent Coulombic efficiency (∼99%).
A novel intrinsic flame‐retardant waterborne poly(urethane) copolymers containing phosphorus‐nitrogen
Authors: Cui Jianguang , Liu Shujun , Li Qiuxia , Chen Jiaqi , Tang Xingsan , Li Shanqing , Zhong Shiqiang , Feng Wei
Published: May 2021

In order to improve the flame retardancy of polyurethane waterborne coatings, a reactive phosphorus and nitrogen containing monomer, designated as HO2‐N2P4, was synthesized and characterized, and then incorporated at various levels into polyurethane via copolymerization. The monomers and poly(urethane) copolymers were characterized and analyzed using Fourier transform infrared spectroscopy, nuclear magnetic resonance spectroscopy, scanning electron microscopy, thermogravimetric analysis, and cone calorimetry. Even at low levels of HO2‐N2P4 incorporation, all the copolymers exhibit reduced thermal degradation rate and reduced flammability compared to the same properties for polyurethane containing no comonomer. Furthermore, it was observed that the flame retardant effect for the copolymers was positively correlated with the HO2‐N2P4 content.
Accumulating evidence to support the safe and efficacious use of a proprietary blend of capsaicinoids in mediating risk factors for obesity
Authors: Mariwala Javahar Kohli , Rai Deshanie , Padigaru Muralidhara , Ashok Morde Abhijeet , Maddox Ewa , Maalouf Samar , Smith Kayla , Vanden Heuvel John P.
Published: May 2021

Obesity is a significant public health concern, and finding safe and effective means for combating this condition is needed. This study investigates the safety and efficacy of supplementation of a blend of capsaicinoids on weight gain, fat mass, and blood chemistry in a high‐fat diet (HFD) model of obesity in mice and on adipocyte differentiation and gene expression in 3T3‐L1 preadipocytes. High‐fat diet (HFD)‐fed mice were treated with a proprietary capsaicinoid concentrate (Capsimax®; OmniActive Health Technologies Ltd., India) and compared to orlistat (ORL) and normal chow‐fed mice (NC). Mice fed a high‐fat diet showed significantly lower weight gain upon Capsimax® (CAP) administration than their HFD counterparts and similar to that observed with ORL animals. In addition, CAP decreased the high‐fat diet‐induced increases in adipose tissue and epididymal fat pad mass and hypertrophy after 52 days of treatment. Both the CAP and ORL groups had increased plasma concentrations of leptin. CAP extracts decreased triacylglycerol content in 3T3‐L1 preadipocytes and decreased markers of adipogenesis including peroxisome proliferator‐activated receptor (PPAR‐ɣ) and fatty acid‐binding protein 4 (FABP4). Expression of genes involved in lipogenesis such as stearoyl‐CoA desaturase (SCD) and fatty acid synthase (FSN) was decreased by CAP in a dose‐dependent manner. Thermogenic genes and markers of brown adipose tissue including uncoupling protein 1 (UCP1) and PR domain‐containing 16 (Prdm16) were induced by CAP in the preadipocyte cells. These in vivo and in vitro data support that this proprietary capsaicinoid concentrate reduces weight gain and adiposity at least in part through decreasing lipogenesis and increasing thermogenesis.
Protective effects of phenethyl isothiocyanate on foam cell formation by combined treatment of oxidized low‐density lipoprotein and lipopolysaccharide in THP‐1 macrophage
Authors: Im Young‐Sun , Gwon Min‐Hee , Yun Jung‐Mi
Published: May 2021

Accumulation of cholesterol‐laden macrophage foam cells characteristic of early stage atherosclerotic lesions. Phenethyl isothiocyanate (PEITC) is a naturally occurring isothiocyanate found in cruciferous vegetables that has reported a variety of activities including antioxidant and anti‐inflammatory properties. However, the protective effect of PEITC on foam cell formation and its precise mechanism is not yet clear. Therefore, we investigated whether PEITC suppresses foam cell formation and regulates the expression of genes related to lipid accumulation, cholesterol efflux, and inflammation in THP‐1 derived‐macrophages. We exposed THP‐1 derived‐macrophages to oxidized low‐density lipoprotein (ox‐LDL) (20 μg/mL) and lipopolysaccharide (LPS) (500 ng/ml) to mimic foam cell formation. Here, PEITC downregulated the expression of lectin‐like oxidized low‐density lipoprotein receptor‐1 (LOX‐1), cluster of differentiation 36 (CD36), scavenger receptor A1 (SR‐A1), and nuclear factor‐κB (NF‐κB), while upregulated ATP binding cassette subfamily A member 1 (ABCA1)/liver‐X‐receptor α (LXR‐α)/peroxisome proliferator‐activated receptor gamma (PPARγ) and sirtuin 1 (SIRT1) expression compared to co‐treated with ox‐LDL and LPS. Taken together, PEITC, at least in part, inhibits foam cell formation and reduces lipid accumulation in foam cells. Therefore, we suggest that PEITC may be a potential candidate for the treatment and prevention of vascular inflammation and atherosclerosis.
Neural processing of vision and language in kindergarten is associated with prereading skills and predicts future literacy
Authors: Liebig Johanna , Froehlich Eva , Sylvester Teresa , Braun Mario , Heekeren Hauke R. , Ziegler Johannes C. , Jacobs Arthur M.
Published: May 2021

The main objective of this longitudinal study was to investigate the neural predictors of reading acquisition. For this purpose, we followed a sample of 54 children from the end of kindergarten to the end of second grade. Preliterate children were tested for visual symbol (checkerboards, houses, faces, written words) and auditory language processing (spoken words) using a passive functional magnetic resonance imaging paradigm. To examine brain–behavior relationships, we also tested cognitive–linguistic prereading skills at kindergarten age and reading performance of 48 of the same children 2 years later. Face‐selective response in the bilateral fusiform gyrus was positively associated with rapid automatized naming (RAN). Response to both spoken and written words at preliterate age was negatively associated with RAN in the dorsal temporo‐parietal language system. Longitudinally, neural response to faces in the ventral stream predicted future reading fluency. Here, stronger neural activity in inferior and middle temporal gyri at kindergarten age was associated with higher reading performance. Our results suggest that interindividual differences in the neural system of language and reading affect literacy acquisition and thus might serve as a marker for successful reading acquisition in preliterate children.
Using causal forests to assess heterogeneity in cost‐effectiveness analysis
Authors: Bonander Carl , Svensson Mikael
Published: May 2021

We develop a method for data‐driven estimation and analysis of heterogeneity in cost‐effectiveness analyses (CEA) with experimental or observational individual‐level data. Our implementation uses causal forests and cross‐fitted augmented inverse probability weighted learning to estimate heterogeneity in incremental outcomes, costs and net monetary benefits, as well as other parameters relevant to CEA. We also show how the results can be visualized in relevant ways for the analysis of heterogeneity in CEA, such as using individual‐level cost effectiveness planes. Using a simulated dataset and an R package implementing our methods, we show how the approach can be used to estimate the average cost‐effectiveness in the entire sample or in subpopulations, explore and analyze the heterogeneity in incremental outcomes, costs and net monetary benefits (and their determinants), and learn policy rules from the data.
‘There's the end of an auld sang’: Farewell to the NHS market
Authors: Paton Calum
Published: May 2021

The new White Paper, Integration and Innovation, prefiguring a Health and Social Care Bill for England, means that the NHS structure in England will have come full circle in the last 32 years, since the Thatcher government began in 1989 to implement the reforms announced that year in the White Paper, Working for Patients (incidentally without waiting for parliamentary approval, which came in 1990). This will be denied by some, who will depict the ‘new’ integration as only being possible as a result of learning during the various phases of reform over the last 30 years. This is a fallacious teleology. It is argued here that, while the ‘old’ NHS of the 1980s (of course) required improvement, the persistent ‘reforms’ of the last 30 years or so have been based on political fads which have been both hugely expensive and, in the end, transitory and self‐defeating.
Donor Treg expansion by liposomal α‐galactosylceramide modulates Tfh cells and prevents sclerodermatous chronic graft‐versus‐host disease
Authors: Sugiura Hiroyuki , Matsuoka Ken‐ichi , Fukumi Takuya , Sumii Yuichi , Kondo Takumi , Ikegawa Shuntaro , Meguri Yusuke , Iwamoto Miki , Sando Yasuhisa , Nakamura Makoto , Toji Tomohiro , Ishii Yasuyuki , Maeda Yoshinobu
Published: May 2021

Background and Aim

Chronic graft‐versus‐host disease (cGVHD) is a major cause of nonrelapse morbidity and mortality following hematopoietic stem cell transplantation (HSCT). α‐Galactosylceramide (α‐GC) is a synthetic glycolipid that is recognized by the invariant T‐cell receptor of invariant natural killer T (iNKT) cells in a CD1d‐restricted manner. Stimulation of iNKT cells by α‐GC leads to the production of not only immune‐stimulatory cytokines but also immune‐regulatory cytokines followed by regulatory T‐cell (Treg) expansion in vivo.

Methods

We investigated the effect of iNKT stimulation by liposomal α‐GC just after transplant on the subsequent immune reconstitution and the development of sclerodermatous cGVHD.

Results

Our study showed that multiple administrations of liposomal α‐GC modulated both host‐ and donor‐derived iNKT cell homeostasis and induced an early expansion of donor Tregs. We also demonstrated that the immune modulation of the acute phase was followed by the decreased levels of CXCL13 in plasma and follicular helper T cells in lymph nodes, which inhibited germinal center formation, resulting in the efficient prevention of sclerodermatous cGVHD.

Conclusions

These data demonstrated an important coordination of T‐ and B‐cell immunity in the pathogenesis of cGVHD and may provide a novel clinical strategy for the induction of immune tolerance after allogeneic HSCT.
Selecting and imagining rewarding activities during the COVID‐19 lockdown: Effects on mood and what moderates them
Authors: Hoyer Jürgen , Dechmann Janina Charlotte Gabriela , Stender Tanja , Čolić Jasmin
Published: May 2021

The COVID‐19 outbreak strongly restricted daily activities, creating a risk factor for negative affect and depression. This study assessed the immediate effects of a behavioural activation (BA) intervention on positive (PA) and negative (NA) state affect. We expected depression and anxiety to function as moderators reducing the intervention effects. In a quasi‐experimental online study, 3624 German‐speaking participants evaluated a list of rewarding activities between 9 April and 26 April 2020. A subsample of 2561 (71%) additionally engaged in an imagination task. Depression, anxiety, socioeconomic variables and COVID‐19 related burdens were assessed as moderators. There was an increase in PA (total sample d = .13; subsample: d = .27) and a decrease in NA (total sample d = −0.68; subsample: d = −0.71; all p < .001). The effects rose with higher levels of depression and anxiety (all p < .001). Furthermore, living with family enhanced the effects on NA, while additionally having to take care of children reduced them. An easy‐to‐use intervention prompting BA could improve state mood during lockdown. Participants with higher depression and anxiety benefit more. Implications for the prevention of mental health problems during a pandemic are discussed.
SLICACO: An automated novel hybrid approach for dermatoscopic melanocytic skin lesion segmentation
Authors: Singh Lokesh , Janghel Rekh Ram , Sahu Satya Prakash
Published: May 2021

Low contrast images and blurriness pose challenge in the over‐segmentation of image, which increases model complexities. In this work, a novel hybrid dermoscopic skin‐lesion segmentation method, namely SLICACO, is proposed incorporating the simple linear iterative clustering (SLIC) and ant colony optimization (ACO) algorithms. The working of proposed method is multifold. First, over‐segmentation of preprocessed image is generated using SLIC super‐pixel technique. Second, clusters of super‐pixels generated by SLIC are used by ACO with the pixels of similar intensity for edge detection and seek for the optimum pathway in a strained zone. Third, lesion area is segmented using the Convex Hull and Thresholding. Fourth, Erosion Filtering is used to obtain the final segmented image. The performance of SLICACO is assessed on five benchmark dermatoscopic datasets and compared with deep learning models to test its generalizing behavior. Promising results are obtained on the PH2 archive data set with an accuracy of 95.9%.
Enabling the thermal stability of solid electrolyte interphase in Li‐ion battery
Authors: Zu Chenxi , Yu Huigen , Li Hong
Published: May 2021

Lithium‐ion batteries (LIBs) provide power for a variety of applications from the portable electronics to electric vehicles, and now they are supporting the smart grid. Safety of LIBs is of paramount importance in these scenarios. Specifically, thermal safety arouses increasing attention with the piling‐up of LIBs. Heat generation can be significant. Hazardous incidents happen when thermal runaway occurs in a single cell level and drives the battery pack failure. Moreover, thermal runaway of LIBs is believed to originate from the exothermic reactions starting from the breakdown of the solid/cathode electrolyte interphase (SEI/CEI). To mitigate this challenge for a safe operation of LIBs, one straightforward and low‐cost method is to build thermally stable SEI/CEI. This review gives an overview on the thermal behaviors of SEI/CEI as the first step in thermal runaway. We analyzed the electrolyte composition and the formation process of SEI/CEI that enable SEI/CEI of high thermal stability. It is identified that the stable lithium salts coupled with solvents of high boiling point is one way to enhance thermal stability of the battery system. In addition, the unsaturated bonds, halogen, phosphorus, sulfur, phenol, organic borate, borane, and silane are functional components to facilitate the formation of a thermally stable SEI/CEI, which is the immediate solution to boost thermal stability of high capacity electrodes. Moreover, in‐situ polymerization/solidification is effective in enhancing simultaneously the electrochemical, chemical, and thermal stability. Finally, we revealed that only by constructing a stable SEI/CEI simultaneously could we harvest a battery system of high thermal stability.

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