bluuebunny/crossref_metadata_2025_split huggingface dataset:
Gram‐Scale Synthesis, Isolation and Characterisation of Sodium Organometallics:nBuNa and NaTMP
Authors: Tortajada Andreu , Anderson David E. , Hevia Eva 
Published: June 2022

AbstractOrganolithium compounds represent one of the most widely utilised commodity reagents in synthetic chemistry. However, their analogues with the heavier alkali‐metal sodium are much less utilised and their reactivity is less understood. Recent studies have shown the excellent potential of organosodium reagents in synthesis, finding widespread applications in cornerstone organic transformations such as deprotonative metalation, metal‐halogen exchange or Pd catalysed C−C bond formation. However, detailed procedures for the preparation of these compounds are scarce. Therefore, we report a step‐by‐step synthesis of two organosodium reagents:nBuNa and NaTMP (TMP=2,2,6,6‐tetramethylpiperidide) as key building blocks in sodium organometallics, which allows the easy access to other sodiated compounds and enables chemical reactivity that is not feasible with organolithium compounds. Both can be prepared in high yields (up to 92 %), and isolated as pure solids that can be stored under argon for long periods of time (up to six months) without observed degradation. Here we further illustrate the synthetic utility of NaTMP as an efficient metalating reagent for 1‐methoxynaphthalene which can be subsequently employed inSuzuki–Miyauracouplings, as well as a precursor for sodium zincate [(TMEDA)NaZn(TMP)Et2], which has been obtained by co‐complexation of NaTMP, ZnEt2and TMEDA in hexane, for which a structure has been established by X‐ray crystallography.
Insights from a computational analysis of the SARS‐CoV‐2 Omicron variant: Host–pathogen interaction, pathogenicity, and possible drug therapeutics
Authors: Parvez Md Sorwer Alam , Saha Manash Kumar , Ibrahim Md. , Araf Yusha , Islam Md. Taufiqul , Ohtsuki Gen , Hosen Mohammad Jakir 
Published: June 2022

AbstractIntroductionProminently accountable for the upsurge of COVID‐19 cases as the world attempts to recover from the previous two waves, Omicron has further threatened the conventional therapeutic approaches. The lack of extensive research regarding Omicron has raised the need to establish correlations to understand this variant by structural comparisons. Here, we evaluate, correlate, and compare its genomic sequences through an immunoinformatic approach to understand its epidemiological characteristics and responses to existing drugs.MethodsWe reconstructed the phylogenetic tree and compared the mutational spectrum. We analyzed the mutations that occurred in the Omicron variant and correlated how these mutations affect infectivity and pathogenicity. Then, we studied how mutations in the receptor‐binding domain affect its interaction with host factors through molecular docking. Finally, we evaluated the drug efficacy against the main protease of the Omicron through molecular docking and validated the docking results with molecular dynamics simulation.ResultsPhylogenetic and mutational analysis revealed the Omicron variant is similar to the highly infectious B.1.620 variant, while mutations within the prominent proteins are hypothesized to alter its pathogenicity. Moreover, docking evaluations revealed significant differences in binding affinity with human receptors, angiotensin‐converting enzyme 2 and NRP1. Surprisingly, most of the tested drugs were proven to be effective. Nirmatrelvir, 13b, and Lopinavir displayed increased effectiveness against Omicron.ConclusionOmicron variant may be originated from the highly infectious B.1.620 variant, while it was less pathogenic due to the mutations in the prominent proteins. Nirmatrelvir, 13b, and Lopinavir would be the most effective, compared to other promising drugs that were proven effective.
Intratracheal instillation of graphene oxide decreases anti‐virus responses and lipid contents via suppressing Toll‐like receptor 3 in mouse livers
Authors: Tang Xiaomin , Song Fengmei , Zhao Weichao , Zhang Zhaohui , Cao Yi 
Published: June 2022

AbstractRecent studies revealed a causal relationship between Toll‐like receptors (TLRs) and lipid droplet biogenesis. Interestingly, it has been reported before that nanomaterials (NMs) were capable to modulate TLRs, but it remains unclear if NMs could affect lipid levels via TLR signaling pathways. In this study, we investigated the influences of airway exposure to graphene oxide (GO) on TLR3 signaling pathways and lipid levels in mouse livers. Intratracheal instillation of GO (0.1, 1, and 5 mg/kg, once a day, totally 5 days) induced inflammatory cell infiltrations as indicated by hematoxylin–eosin (H&E) staining and fibrosis as indicated by Masson staining in lungs, accompanying with decreased TLR3 proteins. Consistently, a TLR3‐regulated anti‐virus protein, namely interferon induced protein with tetratricopeptide repeats 1 (IFIT1), as well as two TLR3‐regulated lipid proteins, namely radical S‐adenosyl methionine domain containing 2 (RSAD2) and perilipin 2 (PLIN2), were decreased in lungs. The protein levels of interferon‐β in serum were also decreased. In livers, GO exposure induced disorganization of liver cells but not fibrosis. In agreement with the trends observed in lungs, TLR3, IFIT1, RSAD2, and PLIN2 proteins were decreased in livers. As a possible consequence, GO exposure dose‐dependently decreased lipid levels in livers as indicated by oil red O and BODIPY 493/503 staining. We concluded that airway exposure to GO decreased anti‐virus responses and lipid levels in mouse livers via the suppression of TLR3.
Structure‐based pharmacophore modeling, virtual screening approaches to identifying the potent hepatitis C viral protease and polymerase novel inhibitors
Authors: Venkatesan Arthi , Dhanabalan Anantha Krishnan , Rajendran Selvakumar , Shanmugasundharam Shyamala Gowri , Gunasekaran Krishnasamy , Febin Prabhu Dass J. 
Published: June 2022

AbstractHepatitis C is an infectious disease that leads to acute and chronic liver illnesses. Currently, there are no effective vaccines against this deadly virus. Direct acting antiviral (DAA) drugs are given in the combination with ribavirin and pegylated interferon which lead to adverse effects. Through in silico analysis, the structure‐based docking study was performed against NS3/4A protease and NS5B polymerase proteins of HCV. In the current study, multiple e‐pharmacophore‐based virtual screening methods such as HTVS, SP, and XP were carried out to screen natural compounds and enamine databases. Our result outcomes revealed that CID AE‐848/13196185 and CID AE‐848/36959205 compounds show good binding interactions with protease protein. In addition, CID 15081408 and CID 173568 show better binding interactions with the polymerase protein. Further to validate the docking results, we performed molecular dynamics simulation for the top hit compounds bound with protease and polymerase proteins to illustrate conformational differences in the stability compared with the active site of the cocrystal inhibitor. Thus, the current study emphasizes these compounds could be an effective drug to treat HCV.
The relationship between posttherapeutic Cognitive Behavior Therapy skills usage and follow‐up outcomes of internet‐delivered Cognitive Behavior Therapy
Authors: Eilert Nora , Wogan Rebecca , Adegoke Adedeji , Earley Caroline , Duffy Daniel , Enrique Angel , Palacios Jorge , Timulak Ladislav , Richards Derek 
Published: June 2022

AbstractBackgroundClients independently applying Cognitive Behavior Therapy (CBT) skills is an important outcome of CBT‐based treatments. The relationship between posttherapeutic CBT skills usage and clinical outcomes remains under‐researched—especially after internet‐delivered CBT (iCBT).ObjectiveExplore contemporaneous and lagged effects of posttherapeutic CBT skills usage frequency on iCBT follow‐up outcomes.MethodNested within a randomized controlled trial, 241 participants received 8‐week supported iCBT for anxiety and/or depression, completing measures of anxiety, depression, functional impairment, and CBT skills usage frequency at 3‐, 6‐, 9‐, and 12‐month follow‐up. Cross‐lagged panel models evaluated primary aims.ResultsWhile analyses support a contemporaneous relationship between anxiety, depression, functional impairment, and CBT skills usage frequency, no consistent lagged effects were observed.ConclusionFindings align with qualitative research but the role of CBT skills usage in the maintenance of iCBT effects remains unclear. Innovative research modeling temporal and possibly circular relationships between CBT skill usage and clinical outcomes is needed to inform iCBT optimization.
OMICRON: Virology, immunopathogenesis, and laboratory diagnosis
Authors: Bazargan Mahsa , Elahi Reza , Esmaeilzadeh Abdolreza 
Published: June 2022

AbstractSince its emersion, coronavirus disease 2019 (COVID‐19) has been a significant global dilemma. Several mutations in the severe acute respiratory virus (SARS‐Co‐2) genome has given rise to different variants with various levels of transmissibility, severity and mortality. Up until November 2021, the variants of concern declared by the World Health Organization were Alpha, Beta, Delta and Gamma. Since then, a novel variant named Omicron (B.1.1.529) has been developed. BA.1, BA.1.1, BA.2 and BA.3 are four known subvariants of Omicron. The Omicron variant involves new mutations in its spike protein, most of which are in its receptor binding site, and increase its transmissibility and decrease its antibody and vaccine response. Understanding the virology and mutations of Omicron is necessary for developing diagnostic and therapeutic methods. Moreover, important issues, such as the risk of re‐infection, the response to different kinds of vaccines, the need for a booster vaccine dose and the increased risk of Omicron infection in pediatrics, need to be addressed. In this article, we provide an overview of the biological and immunopathological properties of Omicron and its subvariants, its clinical signs and symptoms, Omicron and pediatrics, vaccines against Omicron, re‐infection with Omicron, diagnostic approaches and specific challenges of Omicron in the successful control and management of the rapid global spread of this variant.
A novel strategy to dissect multifaceted macrophage function in human diseases
Authors: Karlinsey Keaton , Qu Lili , Matz Alyssa J , Zhou Beiyan 
Published: June 2022

AbstractMacrophages are widely distributed immune cells that play central roles in a variety of physiologic and pathologic processes, including obesity and cardiovascular disease (CVD). They are highly plastic cells that execute diverse functions according to a combination of signaling and environmental cues. While macrophages have traditionally been understood to polarize to either proinflammatory M1-like or anti-inflammatory M2-like states, evidence has shown that they exist in a spectrum of states between those 2 phenotypic extremes. In obesity-related disease, M1-like macrophages exacerbate inflammation and promote insulin resistance, while M2-like macrophages reduce inflammation, promoting insulin sensitivity. However, polarization markers are expressed inconsistently in adipose tissue macrophages, and they additionally exhibit phenotypes differing from the M1/M2 paradigm. In atherosclerotic CVD, activated plaque macrophages can also exist in a range of proinflammatory or anti-inflammatory states. Some of these macrophages scavenge lipids, developing into heterogeneous foam cell populations. To better characterize the many actions of macrophages in human disease, we have designed a novel set of computational tools: MacSpectrum and AtheroSpectrum. These tools provide information on the inflammatory polarization status, differentiation, and foaming of macrophages in both human and mouse samples, allowing for better characterization of macrophage subpopulations based on their function. Using these tools, we identified disease-relevant cell states in obesity and CVD, including the novel concept that macrophage-derived foam cell formation can follow homeostatic noninflammatory or pathogenic inflammatory foaming programs.
Glycogen storage disease type 1a in the Ohio Amish
Authors: Scott Ethan M. , Wenger Olivia K. , Robinson Elizabeth , Colling Kristina , Brown Miraides F. , Hershberger Jennifer , Radhakrishnan Kadakkal 
Published: June 2022

AbstractGlycogen storage disease type 1a (GSD1a) is an inborn error of glucose metabolism characterized by fasting hypoglycemia, hepatomegaly, and growth failure. Late complications include nephropathy and hepatic adenomas. We conducted a retrospective observational study on a cohort of Amish patients with GSD1a. A total of 15 patients cared for at a single center, with a median age of 9.9 years (range 0.25–24 years) were included. All patients shared the same founder variant in GCPC c.1039 C > T. The phenotype of this cohort demonstrated good metabolic control with median cohort triglyceride level slightly above normal, no need for continuous overnight feeds, and a higher quality of life compared to a previous GSD cohort. The most frequent complications were oral aversion, gross motor delay, and renal hyperfiltration. We discuss our unique care delivery at a single center that cares for Amish patients with inherited disorders.
Late Pleistocene and Holocene palaeoecological reconstruction of Lake Texcoco (Basin of Mexico) based on its ostracod record
Authors: Chávez‐Lara C.M. , Lozano‐García S. , Ortega‐Guerrero B. , Caballero‐Miranda M. 
Published: June 2022

AbstractWe present a palaeohydrological reconstruction of Lake Texcoco over the last 32.7 cal ka based on ostracod records consisting of two species, Candona patzcuaro and Limnocytherina axalapasco. Overall, the presence of these species suggests that Lake Texcoco was highly saline and experienced occasional desiccation periods. Moreover, this work helps improve our knowledge of L. axalapasco, an endemic species of central Mexico; their eggs could remain dormant‐resting to survive long dry periods. Four ostracod zones reflect the main environmental changes that occurred during the Late Pleistocene and Holocene. From 32.7 to 30 cal ka bp (Zone 4), Lake Texcoco's water levels were stable and alkaline with saline conditions. Zone 3, representing the period from 30 to 18 cal ka bp, includes a period of enhanced precipitation (greatest abundance of C. patzcuaro) from 30 to 26 cal ka bp. From 26 to 18 cal ka bp, an abundance of L. axalapasco reflects shallower and more saline conditions. The Last Glacial Maximum was characterised by cold and humid conditions with enhanced runoff, especially at 25.3, 21.9, and 20.7 cal ka bp. Zone 2 (18–7 cal ka bp) represents the driest period on record. Finally, shallow and saline lake conditions have prevailed over the last 7 cal ka (Zone 1).
Overview about Raman spectroscopy of types of olivine group minerals: A brief review
Authors: do Nascimento‐Dias Bruno Leonardo 
Published: June 2022

AbstractThe main idea of this work is to develop a brief synthesized review of the spectra of the members of the olivine group (forsterite, fayalite, Co‐olivine, and Ni‐olivine). In particular, the objective is to descriptively evaluate the different κ1 and κ2 values from the spectral bands of each mineral. The results gathered from the documentary survey of several published articles, it was possible to notice a substantial difference between the κ1 and κ2 values of forsterite and the other members. On the other hand, the difference between the values of κ1 and κ2 among the other members is almost imperceptible (fayalite, Ni‐olivine, and Co‐olivine). Thus, the probable main difference between all fayalite and other members (Co‐ and Ni‐olivine) can be seen in lower wavenumbers between 200 and 300 cm−1. In conclusion, if the objective is just to distinguish olivine, the doublet band is a good parameter to be used, but if you want to detail about which mineral of the olivine group was analyzed, the lower wavenumbers probably are the best choices.
Albumin‐bilirubin score is superior to platelet‐albumin‐bilirubin score and model for end‐state liver disease sodium for predicting posthepatectomy liver failure
Authors: Wong William G. , Perez Holguin Rolfy A. , Tarren Anna Y. , Shen Chan , Vining Charles , Peng June S. , Dixon Matthew E. 
Published: June 2022

AbstractBackgroundRisk stratification for patients undergoing hepatectomy can be attempted using established models. This study compares the platelet‐albumin‐bilirubin (PALBI) score with albumin‐bilirubin (ALBI) and model for end‐stage liver disease sodium (MELD‐Na) for predicting posthepatectomy liver failure (PHLF) and 30‐day mortality.MethodsThe 2014–2018 NSQIP database was queried for patients who underwent elective hepatectomy. Multivariable logistic regressions assessed associations of posthepatectomy outcomes with patient and clinical characteristics. Predictive accuracy of the grading systems was evaluated using receiver operator characteristic (ROC) curves and calculating area under the curve (AUC).ResultsSevere PHLF (Grade B/C) and mortality were present in 2.58% (N = 369) and 1.2% (N = 171) of patients who underwent hepatectomy (N = 13 925), respectively. ALBI Grade 2/3 had a stronger association with severe PHLF (odds ratio [OR] = 1.62, p < 0.01) and mortality (OR = 2.06, p < 0.005) than PALBI Grade 2/3 (OR = 1.14, p = 0.43 for PHLF and OR = 2.01, p < 0.005 for mortality) or MELD‐Na ≥10 (OR = 1.29, p = 0.25 for PHLF and OR = 1.84, p < 0.03). ALBI had a higher AUC (0.671) than PALBI (0.625) and MELD‐Na (0.627) for predicting severe PHLF. ALBI had a higher AUC (0.695) than PALBI (0.642) for predicting 30‐day mortality.ConclusionsALBI was a more accurate predictor of severe PHLF and 30‐day mortality than MELD‐Na and PALBI for patients who underwent hepatectomy.
Prognostic significance of preoperative and postoperative CA 19‐9 normalization in pancreatic adenocarcinoma treated with neoadjuvant therapy or surgery first
Authors: DiPeri Timothy P. , Newhook Timothy E. , Prakash Laura R. , Ikoma Naruhiko , Maxwell Jessica E. , Kim Michael P. , Lee Jeffrey E. , Katz Matthew H. G. , Tzeng Ching‐Wei D. 
Published: June 2022

AbstractBackgroundNormal(ization) of serum carbohydrate 19‐9 (CA19‐9) before/after surgery has not been compared in patients with pancreatic adenocarcinoma (PDAC) treated with neoadjuvant therapy (NT) versus surgery‐first (SF).MethodsCharacteristics for patients with PDAC who underwent resection from July 2011 to October 2018 were collected. Patients with pre‐/postoperative CA19‐9, bilirubin <2 mg/dL, and initial CA19‐9 > 1 U/ml were included. Overall survival (OS) and recurrence‐free survival (RFS) were compared by pre‐/postoperative CA19‐9.ResultsIn patients receiving NT, normal pre/postoperative CA19‐9 (“NTnl/nl”) was associated with median RFS and OS (26 and 77mo), followed by those who normalized after surgery (“NTabnl/nl” 16 and 44mo). For SF patients, normal pre‐/postoperative CA19‐9 (“SFnl/nl”) was associated with median RFS and OS (115 and not estimable mo), followed by those who normalized after resection (“SFabnl/nl” 18 and 49mo). Groups “NTabnl/abnl” and “SFabnl/abnl” with elevated CA19‐9 both before and after resection had the worst median RFS and OS durations.ConclusionsWhile a normal(ized) postoperative CA19‐9 may result in similar survival as preoperative normal(ization), postoperative normalization failed to occur in nearly 30% of SF patients. NT should be considered in patients presenting with elevated CA19‐9. If considering SF, ideal patients may include those with normal CA19‐9 at presentation.
Dynamic Urea Bond‐Mediated Polymerization for Solvent‐Free Low‐Ð Linear Polyurethanes of Controlled Molar Mass: Hypothesis of Diffusion Control
Authors: Polo Fonseca Lucas 
Published: June 2022

AbstractDynamic urea bond‐mediated polymerization (DUBMP) has been employed for the synthesis of linear, branched, telechelic, and random‐block polyurethanes (PUs) with low molar‐mass dispersity relative to conventionally synthesized PUs (Đ < 1.5). However, the reason for the improved control of the molar mass and reduction in dispersity, promoted by DUBMP, has not been explained. In this paper, the DUBMP synthesis of linear PU based on low‐molar‐mass poly(ethylene glycol) (PEG) and isophorone diisocyanate is studied comprehensively. The lower viscosity of the PEG‐based PU allows DUBMP to reach high conversions (≈0.97) for the first time, while molar mass and Đ vary substantially with reaction conditions, despite yielding similar/equal conversion values. Both molar mass and Đ increase with an increase in reaction temperature, or with a reduction of the amine/isocyanate molar ratio. Therefore, evidence suggests that DUBMP provides diffusion control due to the lower mobility of the longer chains associated with an isocyanate‐deactivator‐rich environment. An increase in the reaction temperature, and/or a decrease in the amine/isocyanate molar ratio, reduces the diffusion control, leading to higher Đ values and molar mass. Tuning of the reaction conditions allows obtaining PU of controlled molar mass (11 kDa ≤ Mw ≤ 42 kDa) and 1.3 < Đ < 1.75.
Green Polymer Electrolytes Based on Polycaprolactones for Solid‐State High‐Voltage Lithium Metal Batteries
Authors: Chen Yi‐Hsuan , Hsieh Yi‐Chen , Liu Kun Ling , Wichmann Lennart , Thienenkamp Johannes Helmut , Choudhary Aditya , Bedrov Dmitry , Winter Martin , Brunklaus Gunther 
Published: June 2022

AbstractSolid polymer electrolytes (SPEs) have attracted considerable attention for high energy solid‐state lithium metal batteries (LMBs). In this work, potentially ecofriendly, solid‐state poly(ε‐caprolactone) (PCL)‐based star polymer electrolytes with cross‐linked structures (xBt‐PCL) are introduced that robustly cycle against LiNi0.6Mn0.2Co0.2O2 (NMC622) composite cathodes, affording long‐term stability even at higher current densities. Their superior features allow for sufficient suppression of dendritic lithium deposits, as monitored by 7Li solid‐state NMR. Advantageous electrolyte|electrode interfacial properties derived from cathode impregnation with 1.5 wt% PCL enable decent cell performance until up to 500 cycles at rates of 1C (60 °C), illustrating the high potential of PCL‐based SPEs for application in high‐voltage LMBs.