bluuebunny/crossref_metadata_2025_split huggingface dataset:
Insight into generalized local softness based on ABEEM‐σπ method: Electrophilic additions to alkenes
Authors: Ding Yan‐Li , Sun Chang‐Liang , Guo Xiao‐Jiao , Mu Ji‐Rong 
Published: December 2021

AbstractAccording to the local hard‐soft acid – base (HSAB) principle, the generalized local softness has been investigated based on the electrophilic reactions of H2O, HF, HCl and HBr to alkenes, and the effect of the softness on the chemical reactivity was studied in terms of the ab initio and atom‐bond electronegativity equalization method plus σπ (ABEEM‐σπ) method. Studies show that the finite difference approximation with ab initio method cannot always be used to predict the regioselectivity of the investigated reactions in terms of the local HSAB principle. But ABEEM‐σπ model could well describe chemical reactivity according to the local HSAB principle. A significant characteristic of the ABEEM‐σπ method is that the double bond is explicitly considered and partitioned. The square sums of differences of the local softness of the reaction center atoms, that is, Δs, or ΔSG with the generalized local softness and with the electronegativity, have been studied on the considered electrophilic additions. Studies indicate that ΔSG can be utilized not only to predict regioselectivity rules but also to rationalize the chemical reactivity of these addition reactions, and the generalized local softness is more suitable for the investigation of chemical reactivity between two chemical species.
Dynamic changes of IgM and IgG antibodies in asymptomatic patients as an effective way to detect SARS‐CoV‐2 infection
Authors: Li Ping , Shen Ge , Zhu Zhenhua , Shi Shengjie , Hu Yan , Zeng Ziyan , Zhou Hui , Li Qiong , Zhu Pan , Yang Gang , Liu Zugui , Fu Huiyuan , Hu Junyu , He Ying , Yang Qingting , Dai Miao , Zhou Dan , Lu Qingqing , Xie Xiaobing 
Published: December 2021

AbstractBackgroundCOVID‐19 has become a global pandemic, and close contacts and asymptomatic patients are worthy of attention.MethodsA total of 1844 people in close contacts with 76 COVID‐19 patients were investigated, and nasopharyngeal swabs and venous blood were collected for centralized medical quarantine observation. Real‐time fluorescence was used to detect SARS‐CoV‐2 nucleic acid in nasopharyngeal swabs of all close contacts, and the colloidal gold method was used to detect serum‐specific antibodies. Levels of IgM‐ and IgG‐specific antibodies were detected quantitatively through chemiluminescence from the first nucleic acid turned negative date (0 week) and on weekly intervals of ≤1 week, 1–2 weeks, 2–3 weeks, 3–4 weeks, 4–5 weeks, 5–6 weeks, and 6–7 weeks.ResultsThe total positive rate of the colloidal gold method (88.5%, 23/26) was significantly higher (χ2 = 59.182, p < 0.001) than that of the healthy control group (2.0%, 1/50). There was significant difference in IgG concentration at different time points (0–7 weeks) after negative nucleic acid conversion (χ2 = 14.034, p = 0.029). Serum IgG levels were significantly higher at weekly time points of 4–5 weeks (Z = −2.399, p = 0.016), 5–6 weeks (Z = −2.049, p = 0.040), and 6–7 weeks (Z = −2.197, p = 0.028) compared with 1–2 weeks after negative nucleic acid conversion. However, there was no significant difference (χ2 = 4.936, p = 0.552) in IgM concentration between time points tested (0–7 weeks) after negative nucleic acid conversion. The positive rates of IgM and IgG in asymptomatic patients (χ2 = 84.660, p < 0.001) were significantly higher than those in the healthy control group (χ2 = 9.201, p = 0.002) within 7 weeks of negative nucleic acid conversion.ConclusionsThe IgG concentration in asymptomatic cases remained at a high level after nucleic acid turned negative. Nucleic acid detection combined with IgM and IgG antibody detection is an effective way to screen asymptomatic infections.
Farm mechanisation in Nepal's Terai Region: Policy context, drivers and options
Authors: Karki Emma , Sharma Akriti , Brown Brendan 
Published: December 2021

AbstractNepal Terai has historically had higher rates of mechanisation compared to the rest of the country and has the potential to expand and intensify its constrained agricultural productivity through agricultural mechanisation for smallholder farmers. This review provides a timely reflection on the pathways in which mechanisation has occurred in India and Bangladesh to inform the development of future mechanisation pathways and policies for Nepal Terai. Findings highlight the need to prioritise agricultural research, improve credit access, invest in human resources, incentivise local manufacturing and reassess extension services to address the needs of the farmers in Nepal Terai.
Can microfinance lending crowd out informal lenders? Evidence from the Philippines
Authors: Layaoen Cherry Wyle G. , Takahashi Kazushi 
Published: December 2021

AbstractThis study examines whether microfinance lending increases or decreases the likelihood and amount of credit that households demand from informal lenders. Multivariate probit and seemingly unrelated regression models are applied using nationally representative data collected in the Philippines. The estimation results indicate that microfinance ‘crowds out’ informal lending from both moneylenders and relatives and friends. Moreover, households with microfinance loans are less likely to borrow from other formal financial institutions. These results highlight the importance of developing a well‐tailored microfinance scheme that reaches the entire population in order to achieve financial inclusion.
Sources of unintentional manganese delivery in neonatal parenteral nutrition
Authors: Sauberan Jason , Mercier Misty , Katheria Anup 
Published: December 2021

AbstractBackgroundManganese (Mn) neurotoxicity is a concern in neonates receiving parenteral nutrition (PN). Prior studies have identified Mn contamination of PN ingredients as a source of daily Mn exposure from PN. This study was conducted to determine which neonatal PN ingredients are sources of this unintentional Mn delivery.MethodsMn concentration was measured in different lot numbers of individual PN ingredients using inductively coupled plasma–mass spectrometry. PN admixtures were then prepared using standard doses of the tested individual ingredients, and admixture Mn concentration was measured.ResultsMagnesium sulfate and calcium gluconate are the major contributors to hidden unintentional Mn exposure in neonatal PN. Maximum measured Mn concentrations in these two ingredients were 443 and 46.8 mcg/L, respectively. Sodium phosphate and potassium phosphate were the next highest at 40 and 24 mcg/L, respectively. Other ingredients contained a trivial or no measurable quantity of Mn. PN admixture Mn content was 16%–30% higher than predicted values based on individual ingredient Mn content. If infused at 150 ml/kg/day, a standard neonatal PN admixture with no added Mn is capable of unintentionally delivering up to 0.9 mcg/kg/day Mn.ConclusionNeonatal PN without any added Mn provides close to the American Society for Parenteral and Enteral Nutrition (ASPEN)–recommended Mn dosage of 1 mcg/kg/day. This supports the potential utility of a Mn‐omission approach to trace element provision in neonatal PN. Further studies are needed to test such an approach and to evaluate the clinical significance of unintended Mn delivery in neonates receiving PN.
Impact of agricultural abandonment on soil organic carbon: The case of semi‐steppe rangeland in Central Iran
Authors: Pajouhesh Mehdi , Salari Samira , Tahmasebi Pejman , Nikookhah Farzane , Azadi Hossein , Sklenička Petr , Witlox Frank 
Published: December 2021

AbstractThis study investigated the change in soil organic carbon (SOC), soil labile carbon (C), soil total nitrogen (N), particulate organic carbon (POC), mineralizable soil C (Min‐C) in soil aggregate fractions, and soil particles size at 0–30 cm soil depth of the semi‐steppe rangelands in Central Iran (Sheida and Khargosh regions). The study used a fully randomized design with four land uses in the rangelands including covered with rainfed wheat (CR0), abandoned rangelands (ARs) for 5–15 years (AR15), abandoned rangeland for 16–40 years (AR40), and permanently uncultivated rangelands (UR) as the reference sites that were replicated three times (n = 3) with at most 2 km distance from each other in an area of 25 ha. For each treatment, the soil samples were randomly obtained at 0–30 cm soil depth in three replicated plots of 2 × 2 m using a core size of 7 cm in diameter. The samples were mixed to take a composite soil sample (12 soil samples in each region) in June 2018. The results indicated that soil POC is the most sensitive fraction for the identification of shifts in the total SOC after the cultivation cessation because by increasing the abandoned land and the cessation of cropland activities, the POC has also increased. In conclusion, after the cessation of rainfed cropping and the recovery of natural vegetation, the increases in soil microorganism activity can result in a higher nutrient cycling in the degraded rangeland ecosystems.
Barotropic seiches in a perennially ice‐covered lake, East Antarctica
Authors: Castendyk Devin N. , Dugan Hilary A. , Gallagher Hugh A. , Pujara Nimish , Doran Peter T. , Priscu John C. , Lyons W. Berry 
Published: December 2021

AbstractWater movement in ice‐covered lakes is known to be driven by wind, sediment heat flux, solar radiation, saline density flows, and advective stream discharge. In large ice‐covered lakes, wind‐induced oscillations have been found to play a major role in horizontal flows. Here, we report recurrent, wind‐driven, barotropic seiches in a small lake with a thick (~4 m) permanent ice‐cover. Between 2010 and 2016, we recorded 10.5‐ to 13‐min oscillations of the hydrostatic water level in Lake Hoare, McMurdo Dry Valleys, East Antarctica, using pressure transducers moored to the lake bottom and suspended from the ice cover. Theoretical calculations showed a barotropic seiche should have a period of 12.6 min. Barotropic seiches were most frequent during high wind events (> 5 m s−1) in winter months (February–November). The period increased during summer months (December–January) when fast ice thinned and melted along the shoreline.
Phenotypic similarities within the morphologic spectrum of DICER1‐associated sarcomas and pleuropulmonary blastoma: Histopathologic features guide diagnosis in the LMIC setting
Authors: Roy Paromita , Das Anirban , Singh Angad , Panda Joyshree , Bhattacharya Arpita , Gehani Anisha , Parihar Mayur , K. S. Reghu , Achari Rimpa , Alaggio Rita , Field Amanda , Hill D. Ashley , Dehner Louis P. , Schultz Kris Ann P. 
Published: December 2021

AbstractExtrapulmonary DICER1‐associated sarcomas (DS) can harbor morphological features overlapping with pleuropulmonary blastoma. We report three children with intracranial and genital tract sarcomas, suspected to have DS based on a heterogeneous yet defining combination of spindle‐cell sarcomatous and blastemal morphology, with rhabdomyomatous differentiation. Foci of immature cartilage at diagnosis (n = 2/3) and increased neuroepithelial differentiation at recurrence (n = 1) were noted. Morphological suspicion prompted somatic testing at reference centers, confirming likely biallelic, loss‐of‐function, and “hotspot” missense DICER1 variants in all three tumors. This can serve as a model for this diagnosis in resource‐limited settings and has implications for germline testing, surveillance, and tumor management.
Clinical significance of unfavorable findings in intermediate‐risk prostate cancer patients for predicting treatment outcomes after contemporary, dose‐escalated multimodal radiotherapy
Authors: Urabe Fumihiko , Miki Kenta , Kimura Takahiro , Sasaki Hiroshi , Tashiro Kojiro , Tsutsumi Yuki , Morikawa Midoriko , Minato Kyosuke , Sato Shun , Takahashi Hiroyuki , Aoki Manabu , Egawa Shin 
Published: December 2021

AbstractPurposeFew studies have documented the long‐term oncological outcomes of favorable and unfavorable intermediate‐risk (IR) prostate cancer patients treated via contemporary high‐dose irradiation. We analyzed the ultimate clinical outcomes of such patients using the current risk sub‐stratification schema.Patients and MethodsWe included 693 patients with localized IR prostate cancer treated via low‐dose‐rate brachytherapy (LDR‐BT) with or without external beam radiation (EBRT) and with or without androgen‐deprivation therapy (ADT) in a single institution. Treatment outcomes (biochemical recurrence‐free survival [BCRFS] and clinical progression‐free survival [CPFS]) were compared according to the numbers of unfavorable findings.ResultsOut of the 693 IR patients, 292 (42.1%) exhibited favorable disease; the remaining 401 (57.9%) exhibited unfavorable disease. Compared with favorable IR status, unfavorable IR status was associated with shorter BCRFS and CPFS (p < 0.001 and p < 0.001, respectively). Patients with two to three unfavorable factors experienced the worst oncological outcomes (p < 0.001 and p < 0.001). Although patients with one or no unfavorable factors responded similarly to LDR‐BT monotherapy, this treatment modality was insufficient for preventing biochemical and clinical progression in patients with multiple unfavorable findings.ConclusionLong‐term treatment outcomes indicate that patients with IR disease scheduled for LDR‐BT should undergo multimodal irradiation if they exhibit two or more unfavorable factors at diagnosis.
Opioid and analgesic utilization in Ireland in 2000 and 2015: A repeated cross‐sectional study
Authors: Moriarty Frank , Bennett Kathleen , Fahey Tom 
Published: December 2021

AbstractIn recent decades, opioid use has increased internationally and is a major public health concern. This study aims to characterize changes in opioid and other analgesic prescribing in Ireland over a 15‐year period (2000–2015). This is a repeated cross‐sectional study of administrative pharmacy claims data in 2000 and 2015. Individuals of all ages in Ireland's Eastern Health Board region who were eligible for the General Medical Services (GMS) scheme were included. This scheme covers 40% of the population, mostly those on lower incomes and older people. The primary outcome was dispensing of opioids, both prevalence of any use and rate per 1000 GMS eligible population (standardized to the 2015 population). Logistic regression was used to assess odds of opioid dispensing in 2015 versus 2000, controlling for demographic differences. The eligible study population was 364 436 in 2000 and 523 653 in 2015. In 2000, 19.4% of the eligible population had at least one opioid dispensing compared to 20.8% in 2015. The rate increased from 671 to 1098 dispensings per 1000 population. The increase was highest in the dispensing rates of codeine, tramadol, oxycodone, buprenorphine, and fentanyl. Compared to 2000, there was higher odds in 2015 of being dispensed a strong opioid (adjusted odds ratio 2.0, 95%CI 1.97–2.04) or long‐acting formulation (3.75, 95%CI 3.58–3.92). Increased prescribing of opioids, particularly strong opioids, between 2000 and 2015 is evident in Ireland. This is concerning due to the potential for misuse, and opioid‐related morbidity/mortality.
Photosensitized Formation of Soluble Bionanoparticles of Lysozyme
Authors: Rey Valentina , Abatedaga Inés , Vera Cecilia , Vieyra Faustino E. Morán , Borsarelli Claudio D. 
Published: December 2021

AbstractPhotosensitized crosslinking of hen egg‐white lysozyme (LZ) in buffer solutions was obtained by blue‐LED excitation of ruthenium (II) tris‐bipyridyl dication (Ru(bpy)32+) in a molar excess of persulfate anion (S2O82−), both in the absence and presence of dissolved oxygen. The results show a rapid monomer consumption of >75 %, with sequential formation of soluble LZ nanoparticles, e. g., dimers (LZ2),…n‐mers (LZn≥6) with diameters from 6 to 13 nm, regardless of the presence of dissolved oxygen in solution. The bionanoparticles are crosslinked through 3,3'‐dityrosine (diTyr) bonds, by the recombination of tyrosyl radicals of Y20, Y23, and Y53 residues of different protein molecules, produced by intermediated oxidants Ru(bpy)33+ and SO4.− generated after excitation. Furthermore, under aerobic conditions, photosensitized formation of singlet molecular oxygen (1O2) also results in the oxidative transformation of tryptophan residues into fluorescent kynurenine‐type derivatives. These findings may contribute to the rational development of functional protein bionanoparticles.
Synthesis of New Statin Derivatives
Authors: Chioua Mourad , Marco‐Contelles José 
Published: December 2021

AbstractHerein we report the synthesis of the new statin derivative MC609 in 80 % overall yield by sequential transformation of simvastatin including dehydration, and Michael addition of N‐benzyl hydroxylamine followed by cyclization. The preparation of nitronestatins MC649 and MC645 is also described from (2S,4R)‐4‐((tert‐butyldimethylsilyl)oxy)‐6‐oxotetrahydro‐2H‐pyran‐2‐carbaldehyde by reaction with N‐benzyl hydroxylamine, and N‐hydroxylamine followed by reduction with sodium cyanoborohydride and coupling with commercially available 2‐chloro‐6‐methylquinoline‐3‐carbaldehyde, in 77 % and 24 % overall yield, respectively.
Adsorption of NO and NO2 on Rh‐Doped Hexagonal Boron Nitride Monolayers: A First‐Principles Study
Authors: Zhang Jun'an , Tian Jiangling , Zhang Qingwei , Lu Yunhua , Li Lei , Xu Yanjie 
Published: December 2021

AbstractDensity functional theory (DFT) calculations have been made to investigate the adsorption and sensing properties of harmful nitrogen oxides (NO, NO2) on rhodium (Rh) doped hexagonal boron nitride (BN) to explore the feasibility of constructing Rh‐doped BN (Rh‐BN) based gas sensors. For each gas molecule, various adsorption positions and orientations were examined. The calculations illustrate that the most stable structure is that the Rh atom is located directly above the N atom, and a stable chemical bond with a length of 2.096 Å formed between the Rh atom and N atom, with significant binding energy (Eb) of −1.561 eV. Moreover, the adsorption performance of the Rh‐BN monolayer towards nitrogen oxide is in the order as NO2>NO, with Ea of −3.919 eV and −3.318 eV, respectively. This indicates that the Rh‐BN single layer possesses ideal adsorption and sensing properties. Furthermore, by doping the Rh atom, impurities are introduced into the intrinsic BN band structure, which improves the interaction between BN and adsorbed gas molecules. Following the adsorption of NO and NO2, the bandgap (Eg) of the doped BN is wider, which indicates that gas adsorption reduces the conductivity of the system, but enhances the sensitivity of the system. The above calculation and analysis are of great importance for the exploration of the Rh‐BN monolayer as an innovative gas detection material.
Synthetic Coumarin Derivatives as SARS‐CoV‐2 Major Protease Inhibitors: Design, Synthesis, Bioevaluation and Molecular Docking
Authors: Mohamed Nada M. , Eltelbany Rania F. A. 
Published: December 2021

AbstractMajor protease enzyme of Severe Acute Respiratory Syndrome Coronavirus 2 (SARS‐CoV‐2 Mpro) is one of the key enzymes of viral replication which amuses many scientists as a promising drug target. Nonetheless, few studies reported new synthetic small molecule inhibitors of the Mpro but many were repurposing drugs such as chloroquine or predicting the activity based on in silico results. This study had the privilege of synthesizing new coumarin‐based derivatives with possible Mpro inhibition based on the previously reported ligand‐based pharmacophore model. Compound 3 showed comparable Mpro inhibitory activity to chloroquine with IC50 15.0 and 13.1 μg/mL, respectively. Moreover, compounds 4 b, 4 d, 5 b, 5 c, 5 e and 5 g managed to inhibit the Mpro enzymatic activity by more than 50.0 % at 100 μM among which 5 g showed 63.9 % inhibition and IC50 25.8 μg/mL. The binding conformations of the promising compounds were illustrated using molecular docking as well as their drug‐likeness and ADMET properties. A pharmacophore model was generated using the compounds with more than 50.0 % Mpro inhibition to annotate the essential moieties for enzyme binding. All compounds were fully characterized using the conventional spectroscopic and microanalyses methods.
Organocascade Synthesis of Spiro[chroman‐3,2′‐indanedione] Scaffolds via [4+2] or [1+1+4] Cyclisation
Authors: Gudise Veera Babu , Settipalli Poorna Chandrasekhar , Reddy Yeruva Pavankumar , Anwar Shaik 
Published: December 2021

AbstractA simple and convenient protocol has been demonstrated for the construction of spiro[chroman‐3,2′‐indanedione] via Oxa‐Michael/Michael cascade reaction sequence using 2‐arylidene‐1,3‐indanedione and (E)‐2‐(2‐nitrovinyl)phenol. This [4+2] cyclisation protocol results in the generation of two stereocentres along with an all carbon quaternary centre in good to high chemical yields of upto 93 %. A triple cascade reaction approach was carried out for the construction of spiro[chroman‐3,2′‐indanedione] using [1+1+4] cyclisation protocol.
Improving Charge Injection at Gold/Conjugated Polymer Contacts by Polymer Insulator‐Assisted Annealing for Transistors
Authors: Wei Peng , Shen Zichao , Qin Xinsu , Zhang Peng , Bu Laju , Chen Qing , Roth Stephan V. , Lu Guanghao 
Published: December 2021

AbstractThe poor chemical miscibility between metal and organic materials usually leads to both structural and energetic mismatches at gold/organic interfaces, and thereby, high contact resistance of organic electronic devices. This study shows that the contact resistance of organic field‐effect transistors is significantly reduced by one order of magnitude, by reforming the contact interface between gold electrodes and conjugated polymers upon a polymer insulator‐assisted thermal annealing. Upon an optimized solution process, the conjugated polymer is homogenously distributed within the amorphous polymer insulator matrix with relatively low glass transition temperature, and thus, even a moderate annealing temperature can induce sufficient motion of conjugated polymer chains to simultaneously adjust the polymer orientation and improve the packing of gold atoms. Consequently, gold/conjugated polymer contact is reorganized after annealing, which improves both charge transport from bulk gold to interface and charge injection from gold into conjugated polymers. This method, with appropriate insulator matrix, is effective for improving the injection of both holes and electrons, and widely applicable for many unipolar and ambipolar conjugated polymers to optimize the device performance and simultaneously increase the optical transparency (over 80%). A frequency doubler and a phase modulator are demonstrated, respectively, using the ambipolar transistors with optimized charge injection properties.
Incidental vocabulary learning in a Japanese university L2‐English language classroom over a semester
Authors: Brown Dale 
Published: December 2021

AbstractThis article reports on a study that combined two strands of research: studies of incidental vocabulary learning and studies of the classroom lexical environment (in which vocabulary exposure is measured and the potential for learning estimated). The study looked at the orthographic lexical environment in a language classroom over a semester and examined incidental vocabulary learning resulting from exposure to that environment. The investigated class, with N = 29 first language (L1)–Japanese English learners, met twice a week over a 15‐week semester. Because the same courses had been taught to successive cohorts of learners for several years, it was possible to predict orthographic exposure to vocabulary in advance and thus to identify target words for investigation. In a pretest/posttest design, with the learners’ actual exposure to the words monitored over the semester, word knowledge (K = 32) was gauged at two levels: word recognition and meaning recall. Significant gains were observed in each and so the influence of several factors was explored: frequency of occurrence within the class and variation in word form were found to have significant positive effects on gains, while distribution of occurrences (massed or distributed) had no effect.