bluuebunny/crossref_metadata_2025_split huggingface dataset:
Fluorine NMR Spectroscopy Enables to Quantify the Affinity Between DNA and Proteins in Cell Lysate
Authors: Welte Hannah , Sinn Pia , Kovermann Michael 
Published: August 2021

AbstractThe determination of the binding affinity quantifying the interaction between proteins and nucleic acids is of crucial interest in biological and chemical research. Here, we have made use of site‐specific fluorine labeling of the cold shock protein from Bacillus subtilis, BsCspB, enabling to directly monitor the interaction with single stranded DNA molecules in cell lysate. High‐resolution 19F NMR spectroscopy has been applied to exclusively report on resonance signals arising from the protein under study. We have found that this experimental approach advances the reliable determination of the binding affinity between single stranded DNA molecules and its target protein in this complex biological environment by intertwining analyses based on NMR chemical shifts, signal heights, line shapes and simulations. We propose that the developed experimental platform offers a potent approach for the identification of binding affinities characterizing intermolecular interactions in native surroundings covering the nano‐to‐micromolar range that can be even expanded to in cell applications in future studies.
Safety of the transradial approach to carotid stenting
Authors: Erben Young , Meschia James F. , Heck Donald V. , Shawl Fayaz A. , Mayorga‐Carlin Minerva , Howard George , Rosenfield Kenneth , Sorkin John D. , Brott Thomas G. , Lal Brajesh K. 
Published: August 2021

AbstractBackgroundThe multicenter prospective CREST‐2 Registry (C2R) provides recent experience in performing carotid artery stenting (CAS) for interventionists to ensure safe performance of CAS.ObjectiveTo determine the periprocedural safety of CAS performed using a transradial approach relative to CAS performed using a transfemoral approach.MethodsPatients with ≥70% asymptomatic and ≥50% symptomatic carotid stenosis, ≤80 years of age and at standard or high risk for carotid endarterectomy (CEA) are eligible for the C2R. The primary endpoint was a composite of severe access‐related complications. Comparisons were made using propensity‐score matched logistic regression.ResultsThe mean age of the cohort was 67.6 ± 8.2 years and 1906 (35.1%) were female. Indications for CAS included 4063 (74.9%) for primary atherosclerosis. A total of 2868 (52.8%) cases underwent CAS for asymptomatic disease. Transradial access was used in 213 (3.9%) patients. The transradial cohort had lower use of general anesthesia (1.5% vs. 6.3%, p = 0.007) and higher use of distal embolic protection (96.7% vs. 89.4%, p = 0.0004). There were no significant differences between radial and femoral access groups in terms of a composite of major access‐related complications (0% vs. 1.1%) or a composite of periprocedural stroke or death (3.3% vs. 2.4%; OR = 1.4 [confidence intervals 0.6, 3.1]; p = 0.42).ConclusionWe found no significant differences in rates of major access‐related complications or periprocedural stroke or death with CAS performed using transradial compared to transfemoral access. Our results support incorporation of the transradial approach to clinical trials comparing CAS to other revascularization techniques.
The “locking and dragging” technique a facilitated crossover balloon occlusion technique for complex iliofemoral anatomy in transcatheter aortic valve replacement
Authors: Briguori Carlo , Scarpelli Mario 
Published: August 2021

AbstractCrossover balloon occlusion technique (CBOT) has been proposed to ensure adequate closure of the arterial access used for transcatheter aortic valve replacement (TAVR). However, the CBOT performed through the contralateral femoral artery could be challenging in cases of excessively tortuous and calcified vessels or in the presence of narrow iliac carina angles. We describe a novel technique to facilitate the advancement the peripheral balloon through the contralateral femoral artery up to the target iliofemoral system in order to facilitate access site hemostasis. The present “locking and drugging” technique takes advantages from two mechanical aspects: (a) the locking of the 0.018″ wire between the vessel wall and the TAVR delivery system or the dedicated sheath, which facilitate the crossover of the balloon in the contralateral iliofemoral system, preventing its prolapse into the aorta at the carina level and (b) the dragging of the balloon advanced into the contralateral iliofemoral system during the retrieve of the TAVR delivery system or the dedicated sheath.
Tetrakis(pentafluoroethyl)gallate, [Ga(C2F5)4]−, Ionic Liquids
Authors: Biller Harry , Lerch Swantje , Tölke Katharina , Stammler Hans‐Georg , Hoge Berthold , Strassner Thomas 
Published: August 2021

AbstractWe synthesized new imidazolium‐based tunable aryl alkyl ionic liquids (TAAILs) with the weakly coordinating tetrakis(pentafluoroethyl)gallate anion, [Ga(C2F5)4]−. Phenyl and phenyl derivatives (2‐Me, 4‐OMe, 2,4‐F) were combined with varying alkyl chain lengths at the imidazolium core leading to TAAILs, which were investigated with regard to their viscosity, conductivity, and electrochemical window and compared to EMIM and BMIM standard cations. Remarkable low viscosities of 29 cP at 25 °C for [BMIM][Ga(C2F5)4] were achieved. However, the EMIM and BMIM gallates show electrochemical instability, releasing pentafluoroethane at a voltage of 1.5 V. The 2‐Me‐substituted gallate‐TAAILs slowly decompose over several weeks, whereas all other gallate‐TAAILs showed no decomposition at all. With electrochemical windows of up to 5.15 V and low viscosities in a range of 66–162 cP, the gallate‐TAAILs are promising candidates as electrolytes in electrochemical applications.
N‐Cyanation of Primary and Secondary Amines with Cyanobenzio‐doxolone (CBX) Reagent
Authors: Chen Zimin , Yuan Weiming 
Published: August 2021

AbstractAn efficient electrophilic N‐cyanation of amines with a stable and less‐toxic cyanobenziodoxole reagent towards the synthesis of cyanamides is disclosed. This synthetically practicable strategy allows the construction of a wide variety of cyanamides under very mild and simple conditions with a broad functional group compatibility, and showcases a huge potential in late‐stage modification of complex molecules.
Enantioseparation of mandelic acid and substituted derivatives by high‐performance liquid chromatography with hydroxypropyl‐β‐cyclodextrin as chiral mobile additive and evaluation of inclusion complexes by molecular dynamics
Authors: Shi Jie‐Hua , Lin Zhen‐Yi , Kou Song‐Bo , Wang Bao‐Li , Jiang Shao‐Liang 
Published: August 2021

AbstractThe enantioseparation and resolution mechanism of mandelic acid (MA), 4‐methoxymandelic acid (MMA), and 4‐propoxymandelic acid (PMA) were investigated by reversed‐phase high‐performance liquid chromatography (HPLC) with 2‐hydroxypropyl‐β‐cyclodextrin (HP‐β‐CD) as a chiral mobile‐phase additive and molecular dynamics simulation. The suitable chromatographic conditions for the enantioseparation of MA, MMA, and PMA were obtained. Under the selected chromatographic conditions, these enantiomers could achieve baseline separation. The results of thermodynamic parameter analysis revealed that the main driven forces for the enantioseparation of MA, MMA, and PMA could be van der Waals forces and hydrogen‐bonding interactions and the chromatographic retention of these chiral compounds was an enthalpy‐driven process. The results of the molecular simulation revealed that their chiral resolution mechanism on HP‐β‐CD was responsible for the formation of inclusion complexes of enantiomers with HP‐β‐CD with different conformations and binding energies. And the binding energy of HP‐β‐CD with (S)‐isomer was larger than that with (R)‐isomer, which is consistent with the experimental results of the first elution of (S)‐isomer. Additionally, it is also confirmed that the interaction energies included the van der Waals energy (∆Evdw), electrostatic energy (∆Eelec), polar solvation energy, and SASA energy (∆Esasa), and the separation factor (α) was closely connected with the disparity in the binding energies of optical isomers and HP‐β‐CD complexes. Meanwhile, from molecular dynamics simulation, it can be found that the ∆(∆Ebinding), (∆(∆Ebinding) = ∆Ebinding,R − ∆Ebinding,S) value was in order of MA–HP‐β‐CD complex > MMA–HP‐β‐CD complex > PMA–HP‐β‐CD complex, which was consistent with the order of Δ(ΔG) values obtained from van't Hoff plot. This indicated that the molecular dynamics simulation has predictive function for chiral resolution.
Einfluss der Holzalterung auf die Brennstoffqualität und die Verbrennungschemie in einem Scheitholzofen
Authors: Endriss Felix , Grammer Peter , Russ Michael , Thorwarth Harald 
Published: August 2021

AbstractDie Studie zeigt den Einfluss der Zersetzungsprozesse bei Buchen‐ und Kiefernholz auf die Brennstoffqualität und Verbrennungschemie in einem Scheitholzofen. Insbesondere bei einer volumenbezogenen Betrachtung der aufgegebenen Holzmenge nehmen die Abbrandzeit und die Energieabgabe mit dem Zersetzungsgrad ab. Die gasförmigen Emissionen sowie die Staubemissionen ändern sich, in Abhängigkeit der Zersetzungsprozesse, nicht. Bei den hier durchgeführten Versuchen zeigten sich bei der Verbrennung von Nadelholz generell geringere gasförmige Emissionen als bei Laubholz.
Image risk as a deterrent to remedial voice: The moderating effect of proactive personality and moral identity
Authors: Oyet Mercy C. , Withey Michael J. 
Published: August 2021

AbstractWe examine perceptions of image risk as a determinant of remedial voice in response to experienced interpersonal mistreatment. We propose that when a voice opportunity arises, perceptions of image risk inhibit the decision to remedial voice. Further, we hypothesize that political skill, proactive personality, and moral identity attenuate the negative relationship between perceived image risk and remedial voice. Using one‐month time‐lagged data from 177 employees, we demonstrate that perceived image risk is negatively related to remedial voice and that high moral identity and high proactive personality attenuate the perceived image risk–remedial voice relationship. These findings suggest that, while perceptions of image risk may inhibit remedial voicing, the relationship is limited by individual differences.
Seed‐mediated Growth of AlloyedAg‐PdShells toward Alkyne Semi‐hydrogenation Reactions under Mild Conditions†
Authors: Zheng Yuqin , Tan Taixing , Wang Cheng 
Published: August 2021

Main observation and conclusionAg@Ag‐Pdxcore‐shell nanocomposites with various Ag/Pd ratio were deposited on Ag nanoplates using a seed growth method. When physically loaded on C3N4, Ag@Ag‐Pd0.077/C3N4with optimized Ag/Pd ratio could accomplish high catalytic performance for the semi‐hydrogenation of phenylacetylene as well as other aliphatic (both terminal and internal alkynes) alkynes and phenylcycloalkynes containing functional groups (such as ester, hydroxyl, ethyl groups) under room temperature and 1 atm H2. The alloying and ensemble effects are used to interpret such catalytic performance.
Palladium‐CatalyzedSequential Cyclization/Functionalization of Oxime Ethers with Unactivated Vinyl Ethers for Tunable Assembly of Structurally Diverse Isoxazoles
Authors: Li Jianxiao , Lin Zidong , He Dan , Wu Wanqing , Jiang Huanfeng 
Published: August 2021

Main observation and conclusionA novel and viable palladium‐catalyzed sequential cyclization/functionalization of alkynoneO‐methyloximes with unactivated vinyl ethers under aerobic conditions was described. The structure of the products could be successfully controlled by varying the nature of the substituents of the vinyl ethers. This new approach provides a convenient and straightforward synthetic protocol for the preparation of structurally diverse 4‐(1‐alkoxyvinyl)‐isoxazoles and 4‐vinylisoxazoles in moderate to good yields with highly regioselectivity. Remarkably, this protocol can be performed on a gram scale, showing the promising application in synthetic and pharmaceutical chemistry.
Rhythm outcomes after aortic valve surgery: Treatment and evolution of new‐onset atrial fibrillation
Authors: Xiang Bitao , Ma Wenrui , Yan Shixin , Chen Jinmiao , Li Jun , Wang Chunsheng 
Published: August 2021

AbstractBackgroundThe impact of new‐onset atrial fibrillation (AF) after aortic valve (AV) surgery on mid‐ and long‐term outcomes is under debate. Here, we sought to follow up heart rhythms after AV surgery, and to evaluate the mid‐term prognosis and effectiveness of treatment for patients with new‐onset AF.MethodsThis single‐center cohort study included 978 consecutive patients (median age, 59 years; male, 68.5%) who underwent surgical AV procedures between 2017 and 2018. All patients with postoperative new‐onset AF were treated with Class III antiarrhythmic drugs with or without electrical cardioversion (rhythm control). Status of survival, stroke, and rhythm outcomes were collected and compared between patients with and without new‐onset AF.ResultsNew‐onset AF was detected in 256 (26.2%) patients. For them, postoperative survival was comparable with those without new‐onset AF (1‐year: 96.1% vs. 99.3%; adjusted P = .30), but rate of stroke was significantly higher (1‐year: 4.0% vs. 2.2%; adjusted P = .020). With rhythm control management, the 3‐month and 1‐year rates of paroxysmal or persistent AF between patients with and without new‐onset AF were 5.1% versus 1.3% and 7.5% versus 2.1%, respectively (both P < .001). Multivariate models showed that advanced age, impaired ejection fraction, new‐onset AF and discontinuation of beta‐blockers were predictors of AF at 1 year.ConclusionsIn most cases, new‐onset AF after AV surgery could be effectively converted and suppressed by rhythm control therapy. Nevertheless, new‐onset AF predisposed patients to higher risks of stroke and AF within 1 year, for whom prophylactic procedures and continuous beta‐blockers could be beneficial.
Characterization of the evolution of indigo blue by multispectral imaging
Authors: Tello Burgos Natalia , López‐Montes Ana , Valero Eva M. , Nieves Juan Luis , Blanc Mª Rosario 
Published: August 2021

AbstractIndigo blue is a natural organic color from the Indigofera tinctoria plant. It is insoluble in water and does not require mordant to fix the color; therefore, due to its nature it can be considered as a pigment or dye. The identification of indigo in cultural heritage is very difficult due to the complexity of its chemical formula and the changes that it can undergo in certain conservation and exposition conditions. For this reason, characterization of possible degradation, transformation, and reaction processes is essential for its identification. In this study, multispectral imaging has been used for the first time as noninvasive technique to characterize the aging state of indigo blue using samples aged in a controlled climate chamber under extreme conditions of humidity, temperature, and light. The technique has proven to be very promising for this application, together with classification techniques based on machine learning approaches.
Cyanides, Isocyanides, and Hydrides of Zn, Cd and Hg from Metal Atom and HCN Reactions: Matrix Infrared Spectra and Electronic Structure Calculations
Authors: Li Hongmin , Tsegaw Yetsedaw A. , Andrews Lester , Trindle Carl , Cho Han‐Gook , Stüker Tony , Beckers Helmut , Riedel Sebastian 
Published: August 2021

AbstractZinc and cadmium atoms from laser ablation of the metals and mercury atoms ablated from a dental amalgam target react with HCN in excess argon during deposition at 5 K to form the MCN and MNC molecules and CN radicals. UV irradiation decreases the higher energy ZnNC isomer in favor of the lower energy ZnCN product. Cadmium and mercury atoms produce analogous MCN primary molecules. Laser ablation of metals also produces plume radiation which initiates H‐atom detachment from HCN. The freed H atom can add to CN radical to produce the HNC isomer. The argon matrix also traps the higher energy but more intensely absorbing isocyanide molecules. Further reactions with H atoms generate HMCN and HMNC hydrides, which can be observed by virtue of their C−N stretches and intense M−H stretches. Computational modeling of IR spectra and relative energies guides the identification of reaction products by providing generally reliable frequency differences within the Zn, Cd and Hg family of products, and estimating isotopic shifts using to 13C and 15N isotopic substitution for comparison with experimental data.
Does treatment preference affect outcome in a randomized trial of a mindfulness intervention versus cognitive behaviour therapy for social anxiety disorder?
Authors: Koszycki Diana , Ilton Jessica , Dowell Amelia , Bradwejn Jacques 
Published: August 2021

AbstractResearch suggests that treatment preference may affect outcome of randomized clinical trials, but few studies have assessed treatment preference in trials comparing different types of psychosocial interventions. This study used secondary data analysis to evaluate the impact of treatment preference in a randomized trial of a mindfulness‐based intervention adapted for social anxiety disorder (MBI‐SAD) versus cognitive behaviour group therapy (CBGT). Ninety‐seven participants who met DSM‐5 criteria for SAD were randomized. Prior to randomization, twice as many participants expressed a preference for the MBI‐SAD over CBGT. However, being allocated or not to one's preferred treatment had no impact on treatment response. Additionally, with the exception of perception of treatment credibility, treatment matching had no impact on treatment‐related variables, including treatment initiation, session attendance, homework compliance, satisfaction with treatment and perception that treatment met expectations. In sum, despite the greater preference for the mindfulness intervention in this sample of participants with SAD, we found little evidence of preference effects on our study outcomes. Findings should be viewed as preliminary and require replication.
Quantitative Proteomic Map of Enzymes and Transporters in the Human Kidney: Stepping Closer to Mechanistic Kidney Models to Define Local Kinetics
Authors: Al‐Majdoub Zubida M. , Scotcher Daniel , Achour Brahim , Barber Jill , Galetin Aleksandra , Rostami‐Hodjegan Amin 
Published: August 2021

The applications of translational modeling of local drug concentrations in various organs had a sharp increase over the last decade. These are part of the model‐informed drug development initiative, adopted by the pharmaceutical industry and promoted by drug regulatory agencies. With respect to the kidney, the models serve as a bridge for understanding animal vs. human observations related to renal drug disposition and any consequential adverse effects. However, quantitative data on key drug‐metabolizing enzymes and transporters relevant for predicting renal drug disposition are limited. Using targeted and global quantitative proteomics, we determined the abundance of multiple enzymes and transporters in 20 human kidney cortex samples. Nine enzymes and 22 transporters were quantified (8 for the first time in the kidneys). In addition, > 4,000 proteins were identified and used to form an open database. CYP2B6, CYP3A5, and CYP4F2 showed comparable, but generally low expression, whereas UGT1A9 and UGT2B7 levels were the highest. Significant correlation between abundance and activity (measured by mycophenolic acid clearance) was observed for UGT1A9 (Rs = 0.65, P = 0.004) and UGT2B7 (Rs = 0.70, P = 0.023). Expression of P‐gp ≈ MATE‐1 and OATP4C1 transporters were high. Strong intercorrelations were observed between several transporters (P‐gp/MRP4, MRP2/OAT3, and OAT3/OAT4); no correlation in expression was apparent for functionally related transporters (OCT2/MATEs). This study extends our knowledge of pharmacologically relevant proteins in the kidney cortex, with implications on more prudent use of mechanistic kidney models under the general framework of quantitative systems pharmacology and toxicology.
Genome‐wide Association Study Identified Chromosome 8 Locus Associated with Medication‐Related Osteonecrosis of the Jaw
Authors: Yang Guang , Singh Sonal , McDonough Caitrin W. , Lamba Jatinder K. , Hamadeh Issam , Holliday L. Shannon , Wang Danxin , Katz Joseph , Lakatos Peter A. , Balla Bernadett , Kosa Janos P. , Pelliccioni Gian Andrea , Price Douglas K. , Van Driest Sara L. , Figg William D. , Langaee Taimour , Moreb Jan S. , Gong Yan 
Published: August 2021

Medication‐related osteonecrosis of the jaw (MRONJ) is a rare but serious drug‐related adverse event. To identify pharmacogenomic markers of MRONJ associated with bisphosphonate therapy, we conducted a genomewide association study (GWAS) meta‐analysis followed by functional analysis of 5,008 individuals of European ancestry treated with bisphosphonates, which includes the largest number of MRONJ cases to date (444 cases and 4,564 controls). Discovery GWAS was performed in randomly selected 70% of the patients with cancer and replication GWAS was performed in the remaining 30% of the patients with cancer treated with intravenous bisphosphonates followed by meta‐analysis of all 3,639 patients with cancer. GWAS was also performed in 1,369 patients with osteoporosis treated with oral bisphosphonates. The lead single‐nucleotide polymorphism (SNP), rs2736308 on chromosome 8, was associated with an increased risk of MRONJ with an odds ratio (OR) of 2.71 and 95% confidence interval (CI) of 1.90–3.86 (P = 3.57*10−8) in the meta‐analysis of patients with cancer. This SNP was validated in the MRONJ GWAS in patients with osteoporosis (OR: 2.82, 95% CI: 1.55–4.09, P = 6.84*10−4). The meta‐analysis combining patients with cancer and patients with osteoporosis yielded the same lead SNP rs2736308 on chromosome 8 as the top SNP (OR: 2.74, 95% CI: 2.09–3.39, P = 9.65*10−11). This locus is associated with regulation of the BLK, CTSB, and FDFT1 genes, which had been associated with bone mineral density. FDFT1 encodes a membrane‐associated enzyme, which is implicated in the bisphosphonate pathway. This study provides insights into the potential mechanism of MRONJ.
Genetic variability for phytochemical components in fennel genotypes
Authors: Hosseini Elaheh Sadat , Majidi Mohammad Mahdi , Ehtemam Mohammad Hossein , Ghanadian Mustafa 
Published: August 2021

AbstractFennel (Foeniculum vulgare Mill.) is an important medicinal plant and has several subspecies and varieties. In this study, 20 fennel genotypes belonging to four important subspecies and/or varieties from 17 countries were evaluated for essential oil components, seed yield, and essential oil content during 2 yr (2015–2016). High genotypic variation was observed among and within subspecies and/or varieties for all the measured traits. Based on the gas chromatography–mass spectrometry analysis, transanethole (22.37–86.47%), estragole (2.47–25.86%), fenchone (4.96–19.79%), and limonene (0.53–11.87%) were detected as major essential oil components. Comparing the subspecies and/or varieties showed that the ssp. piperitum had the highest average of limonene and estragole, and the lowest average of transanethole and seed yield. Based on the principal component analysis, var. vulgare, var. dulce, and var. azoricum were categorized in one group, and ssp. piperitum was separately grouped, confirming two major separate subspecies. The highest essential oil content was observed in the second year in all the subspecies and varieties. However, the studied subspecies and/or varieties had different values of phytochemical traits across the years. The negative correlation between some essential oil components indicates that some components are isomers and it can limit the simultaneous selection of components. The high variation in the studied germplasm may be utilized to select useful samples for medicinal, industrial, and other purposes.