bluuebunny/crossref_metadata_2025_split huggingface dataset:
Replacement of the Cobalt Center of Vitamin B12 by Nickel: Nibalamin and Nibyric Acid Prepared from Metal‐Free B12 Ligands Hydrogenobalamin and Hydrogenobyric Acid
Authors: Kieninger Christoph , Wurst Klaus , Podewitz Maren , Stanley Maria , Deery Evelyne , Lawrence Andrew D. , Liedl Klaus R. , Warren Martin J. , Kräutler Bernhard 
Published: July 2020

AbstractThe (formal) replacement of Co in cobalamin (Cbl) by NiII generates nibalamin (Nibl), a new transition‐metal analogue of vitamin B12. Described here is Nibl, synthesized by incorporation of a NiII ion into the metal‐free B12 ligand hydrogenobalamin (Hbl), itself prepared from hydrogenobyric acid (Hby). The related NiII corrin nibyric acid (Niby) was similarly synthesized from Hby, the metal‐free cobyric acid ligand. The solution structures of Hbl, and Niby and Nibl, were characterized by spectroscopic studies. Hbl features two inner protons bound at N2 and N4 of the corrin ligand, as discovered in Hby. X‐ray analysis of Niby shows the structural adaptation of the corrin ligand to NiII ions and the coordination behavior of NiII. The diamagnetic Niby and Nibl, and corresponding isoelectronic CoI corrins, were deduced to be isostructural. Nibl is a structural mimic of four‐coordinate base‐off Cbls, as verified by its ability to act as a strong inhibitor of bacterial adenosyltransferase.
Assessment of severity of acute pancreatitis in a Sars-CoV-2 pandemia
Authors: Chiarello M M , Cariati M , Brisinda G 
Published: July 2020

Abstract

Human and animal rights
Every patient has given permission for publication of information from the medical history as long as it is used for medical research purposes.

Informed consent
Informed consent was obtained from all the individual participants of the study.
New Antibacterial Thiodiketopiperazines from the Deep Sea Sediment‐Derived Fungus Epicoccum nigrum SD‐388
Authors: Chi Lu‐Ping , Li Xiao‐Ming , Li Xin , Wang Bin‐Gui 
Published: July 2020

AbstractTwo new antibacterial thiodiketopiperazine derivatives (TDKPs), 7‐dehydroxyepicoccin H and 7‐hydroxyeutypellazine F, along with seven known TDKP analogs, were isolated and identified from Epicoccum nigrum SD‐388, a deep‐sea‐sediment‐derived fungus. The structures of these compounds were elucidated on the basis of detailed spectroscopic analysis. The absolute configuration of 7‐dehydroxyepicoccin H was established by X‐ray crystallographic analysis, while 7‐hydroxyeutypellazine F was determined by ECD experiment and TDDFT‐ECD calculation. The antibacterial activities against human and aquatic pathogens were evaluated. 7‐Dehydroxyepicoccin H and 7‐hydroxyeutypellazine F displayed inhibitory activities against aquatic pathogens Vibrio vulnificus, V. alginolyticus, and Edwardsiella tarda, with MIC values ranging from 4.0 to 8.0 μg/mL.
Design, Synthesis and Antifungal Activities of 6‐Substituted 3‐Butylphthalide Derivatives against Phytopathogenic Fungi
Authors: Li Yong , Luo Zhongfu , Luo Bilan , Lan Qing , Fan Judi , Xue Wei , Miao Jing , Li Yi , Tang Lei , Fan Lingling 
Published: July 2020

AbstractIn order to discover novel potential antifungal agents, a series of 6‐substituted 3‐butylphthalide derivatives were designed, synthesized and evaluated for their antifungal activities against nine phytopathogenic fungi. Preliminary bioassay tests showed that five 3‐butylphthalide derivatives exhibited more potent antifungal activities than hymexazol at the concentration of 50 μg/mL. Especially, 3‐butyl‐6‐nitro‐2‐benzofuran‐1(3H)‐one and 3‐butyl‐6‐hydroxy‐5‐nitro‐2‐benzofuran‐1(3H)‐one had significant fungicidal activity against some phytopathogenic fungi. The EC50 of 3‐butyl‐6‐nitro‐2‐benzofuran‐1(3H)‐one against FS, FO and FG were 6.6, 9.6 and 16.0 μg/mL, respectively. The EC50 of 3‐butyl‐6‐hydroxy‐5‐nitro‐2‐benzofuran‐1(3H)‐one against BC, PO, VM, SS and AS were 6.3, 5.9, 10.0, 4.5 and 8.4 μg/mL, respectively. The preliminary structure–activity relationships (SARs) of all target compounds were also investigated.
Imaging analysis of Bartonella species in the skin using single‐photon and multi‐photon (second harmonic generation) laser scanning microscopy
Authors: Maluki Azar , Breitschwerdt Edward , Bemis Lynne , Greenberg Rosalie , Mozayeni Bobak Robert , Dencklau Jamie , Ericson Marna 
Published: July 2020

AbstractWe demonstrate Bartonella spp are abundant in skin lesions resembling striae distensae. These striae distensae‐like lesions, coincidental with sudden onset of neuropsychiatric symptoms, indicate testing for suspected Bartonella spp. infection.
Targeting an Interaction Between Two Disordered Domains by Using a Designed Peptide
Authors: Mayer Guy , Shpilt Zohar , Bressler Shachar , Marcu Orly , Schueler‐Furman Ora , Tshuva Edit Y. , Friedler Assaf 
Published: July 2020

AbstractInvited for the cover of this issue is the group of Assaf Friedler at the Hebrew University of Jerusalem. The image depicts the protein–protein interactions reported in this work. Read the full text of the article at 10.1002/chem.202000465.
Selective Fragments for the CREBBP Bromodomain Identified from an Encoded Self‐assembly Chemical Library
Authors: Catalano Marco , Moroglu Mustafa , Balbi Petra , Mazzieri Federica , Clayton James , Andrews Katrina H. , Bigatti Martina , Scheuermann Jörg , Conway Stuart J. , Neri Dario 
Published: July 2020

AbstractDNA‐encoded chemical libraries (DECLs) are collections of chemical moieties individually coupled to distinctive DNA barcodes. Compounds can be displayed either at the end of a single DNA strand (i. e., single‐pharmacophore libraries) or at the extremities of two complementary DNA strands (i. e., dual‐pharmacophore libraries). In this work, we describe the use of a dual‐pharmacophore encoded self‐assembly chemical (ESAC) library for the affinity maturation of a known 4,5‐dihydrobenzodiazepinone ring (THBD) acetyl‐lysine (KAc) mimic for the cyclic‐AMP response element binding protein (CREB) binding protein (CREBBP or CBP) bromodomain. The new pair of fragments discovered from library selection showed a sub‐micromolar affinity for the CREBBP bromodomain in fluorescence polarization and ELISA assays, and selectivity against BRD4(1).
Combining statistical shape modeling, CFD, and meta‐modeling to approximate the patient‐specific pressure‐drop across the aortic valve in real‐time
Authors: Hoeijmakers M. J. M. M. , Waechter‐Stehle I. , Weese J. , Van de Vosse F. N. 
Published: July 2020

AbstractBackgroundAdvances in medical imaging, segmentation techniques, and high performance computing have stimulated the use of complex, patient‐specific, three‐dimensional Computational Fluid Dynamics (CFD) simulations. Patient‐specific, CFD‐compatible geometries of the aortic valve are readily obtained. CFD can then be used to obtain the patient‐specific pressure‐flow relationship of the aortic valve. However, such CFD simulations are computationally expensive, and real‐time alternatives are desired.AimThe aim of this work is to evaluate the performance of a meta‐model with respect to high‐fidelity, three‐dimensional CFD simulations of the aortic valve.MethodsPrincipal component analysis was used to build a statistical shape model (SSM) from a population of 74 iso‐topological meshes of the aortic valve. Synthetic meshes were created with the SSM, and steady‐state CFD simulations at flow‐rates between 50 and 650 mL/s were performed to build a meta‐model. The meta‐model related the statistical shape variance, and flow‐rate to the pressure‐drop.ResultsEven though the first three shape modes account for only 46% of shape variance, the features relevant for the pressure‐drop seem to be captured. The three‐mode shape‐model approximates the pressure‐drop with an average error of 8.8% to 10.6% for aortic valves with a geometric orifice area below 150 mm2. The proposed methodology was least accurate for aortic valve areas above 150 mm2. Further reduction to a meta‐model introduces an additional 3% error.ConclusionsStatistical shape modeling can be used to capture shape variation of the aortic valve. Meta‐models trained by SSM‐based CFD simulations can provide an estimate of the pressure‐flow relationship in real‐time.
Towards sustainable development: Evolution of corporate sustainability in multinational firms
Authors: Derqui Belén 
Published: July 2020

AbstractScholars have often found a lack of strategy in Corporate Sustainability management and literature lacks longitudinal studies that could shed light on the transformations needed to push it forward. In this longitudinal study (2013–2019), we show how Corporate Sustainability has evolved to be now truly embedded in Corporate Strategy. A paradigm shift is taking hold: sustainability is not an altruistic option for managers anymore, it is now considered a source of revenue. A key contribution of this paper is that it lists the most relevant transformations through which the case study organisations went during the period of study, including bottom‐up leadership, purpose‐driven brand management, enhanced long term partnerships, increased transparency and renewed goals and priorities. Results offer implications for theory and practice. Managers willing to improve the sustainability performance of their companies can use the proposed framework to take advantage of the multiple opportunities that arise from the sustainability megatrend.
Dialing in Direct Air Capture of CO2 by Crystal Engineering of Bisiminoguanidines
Authors: Custelcean Radu , Williams Neil J. , Wang Xiaoping , Garrabrant Kathleen A. , Martin Halie J. , Kidder Michelle K. , Ivanov Alexander S. , Bryantsev Vyacheslav S. 
Published: July 2020

AbstractDirect air capture (DAC) technologies that extract carbon dioxide from the atmosphere via chemical processes have the potential to restore the atmospheric CO2 concentration to an optimal level. This study elucidates structure‐property relationships in DAC by crystallization of bis(iminoguanidine) (BIG) carbonate salts. Their crystal structures are analyzed by X‐ray and neutron diffraction to accurately measure key structural parameters including molecular conformations, hydrogen bonding, and π‐stacking. Experimental measurements of key properties, such as aqueous solubilities and regeneration energies and temperatures, are complemented by first‐principles calculations of lattice and hydration free energies, as well as free energies of reactions with CO2, and BIG regenerations. Minor structural modifications in the molecular structure of the BIGs are found to result in major changes in the crystal structures and the aqueous solubilities within the series, leading to enhanced DAC.
P‐ and F‐co‐doped Carbon Nitride Nanocatalysts for Photocatalytic CO2 Reduction and Thermocatalytic Furanics Synthesis from Sugars
Authors: Kumar Subodh , Gawande Manoj B. , Kopp Josef , Kment Stepan , Varma Rajender S. , Zbořil Radek 
Published: July 2020

AbstractA new P‐ and F‐co‐doped amorphous carbon nitride (PFCN) has been synthesized via sol‐gel‐mediated thermal condensation of dicyandiamide. Such synthesized P‐ and F‐co‐doped carbon nitride displayed a well‐defined mesoporous nanostructure and enhanced visible light absorption region up to infrared with higher BET surface area of 260.93 m2 g−1; the highest recorded value for phosphorus‐doped carbon nitride materials. Moreover, the formation mechanism is delineated and the role of templates was found to be essential not only in increasing the surface area but also in facilitating the co‐doping of P and F atoms. Co‐doping helped to narrow the optical band gap to 1.8 eV, thus enabling an excellent photocatalytic activity for the aqueous reduction of carbon dioxide into methanol under visible‐light irradiation, which is fifteen times higher (119.56 μmol g−1 h−1) than the bare carbon nitride. P doping introduced Brønsted acidity into the material, turning it into an acid‐base bifunctional catalyst. Consequently, the material was also investigated for the thermal conversion of common carbohydrates into furanics.
Estimating polymorphic growth curve sets with nonchronological data
Authors: Moriguchi Kai 
Published: July 2020

Abstract

When we collect the growth curves of many individuals, orderly variation in the curves is often observed rather than a completely random mixture of various curves. Small individuals may exhibit similar growth curves, but the curves differ from those of large individuals, whereby the curves gradually vary from small to large individuals. It has been recognized that after standardization with the asymptotes, if all the growth curves are the same (anamorphic growth curve set), the growth curve sets can be estimated using nonchronological data; otherwise, that is, if the growth curves are not identical after standardization with the asymptotes (polymorphic growth curve set), this estimation is not feasible. However, because a given set of growth curves determines the variation in the observed data, it may be possible to estimate polymorphic growth curve sets using nonchronological data.

In this study, we developed an estimation method by deriving the likelihood function for polymorphic growth curve sets. The method involves simple maximum likelihood estimation. The weighted nonlinear regression and least‐squares method after the log‐transform of the anamorphic growth curve sets were included as special cases.

The growth curve sets of the height of cypress (Chamaecyparis obtusa) and larch (Larix kaempferi) trees were estimated. With the model selection process using the AIC and likelihood ratio test, the growth curve set for cypress was found to be polymorphic, whereas that for larch was found to be anamorphic. Improved fitting using the polymorphic model for cypress is due to resolving underdispersion (less dispersion in real data than model prediction).

The likelihood function for model estimation depends not only on the distribution type of asymptotes, but the definition of the growth curve set as well. Consideration of these factors may be necessary, even if environmental explanatory variables and random effects are introduced.
Refining trophic dynamics through multi‐factor Bayesian mixing models: A case study of subterranean beetles
Authors: Saccò Mattia , Blyth Alison J. , Humphreys William F. , Cooper Steven J. B. , Austin Andrew D. , Hyde Josephine , Mazumder Debashish , Hua Quan , White Nicole E. , Grice Kliti 
Published: July 2020

AbstractFood web dynamics are vital in shaping the functional ecology of ecosystems. However, trophic ecology is still in its infancy in groundwater ecosystems due to the cryptic nature of these environments. To unravel trophic interactions between subterranean biota, we applied an interdisciplinary Bayesian mixing model design (multi‐factor BMM) based on the integration of faunal C and N bulk tissue stable isotope data (δ13C and δ15N) with radiocarbon data (Δ14C), and prior information from metagenomic analyses. We further compared outcomes from multi‐factor BMM with a conventional isotope double proxy mixing model (SIA BMM), triple proxy (δ13C, δ15N, and Δ14C, multi‐proxy BMM), and double proxy combined with DNA prior information (SIA + DNA BMM) designs. Three species of subterranean beetles (Paroster macrosturtensis, Paroster mesosturtensis, and Paroster microsturtensis) and their main prey items Chiltoniidae amphipods (AM1: Scutachiltonia axfordi and AM2: Yilgarniella sturtensis), cyclopoids and harpacticoids from a calcrete in Western Australia were targeted. Diet estimations from stable isotope only models (SIA BMM) indicated homogeneous patterns with modest preferences for amphipods as prey items. Multi‐proxy BMM suggested increased—and species‐specific—predatory pressures on amphipods coupled with high rates of scavenging/predation on sister species. SIA + DNA BMM showed marked preferences for amphipods AM1 and AM2, and reduced interspecific scavenging/predation on Paroster species. Multi‐factorial BMM revealed the most precise estimations (lower overall SD and very marginal beetles' interspecific interactions), indicating consistent preferences for amphipods AM1 in all the beetles' diets. Incorporation of genetic priors allowed crucial refining of the feeding preferences, while integration of more expensive radiocarbon data as a third proxy (when combined with genetic data) produced more precise outcomes but close dietary reconstruction to that from SIA + DNA BMM. Further multidisciplinary modeling from other groundwater environments will help elucidate the potential behind these designs and bring light to the feeding ecology of one the most vital ecosystems worldwide.
The paradoxical rarity of a fruit fly fungus attacking a broad range of hosts
Authors: Doorenweerd Camiel , Sievert Sebastian , Rossi Walter , Rubinoff Daniel 
Published: July 2020

AbstractUnderstanding the factors that determine the realized and potential distribution of a species requires knowledge of abiotic, physiological, limitations as well as ecological interactions. Fungi of the order Laboulbeniales specialize on arthropods and are typically thought to be highly specialized on a single species or closely related group of species. Because infections are almost exclusively transmitted through direct contact between the hosts, the host ecology, to a large extent, determines the distribution and occurrence of the fungus. We examined ~20,000 fruit flies (Diptera: Dacinae) collected in Malaysia, Sulawesi, Australia, and the Solomon Islands between 2017 and 2019 for fungal infections and found 197 infected flies across eight different Bactrocera species. Morphology and 1,363 bps of small subunit (18S) DNA sequences both support that the infections are from a single polyphagous fungal species Stigmatomyces dacinus—a known ectoparasite of these fruit flies. This leads to the question: why is S. dacinus rare, when its hosts are widespread and abundant? In addition, the hosts are all Bactrocera, a genus with ~480 species, but 37 Bactrocera species found sympatric with the hosts were never infected. Host‐selection does not appear to be phylogenetically correlated. These results suggest a hidden complexity in how different, but closely related, host species vary in their susceptibility, which somehow limits the abundance and dispersal capability of the fungus.
Collective cell migration of fibroblasts is affected by horizontal vibration of the cell culture dish
Authors: Enomoto Umi , Imashiro Chikahiro , Takemura Kenjiro 
Published: July 2020

AbstractRegulating the collective migration of cells is an important issue in bioengineering. Enhancing or suppressing cell migration and controlling the migration direction is useful for various physiological phenomena such as wound healing. Several methods of migration regulation based on different mechanical stimuli have been reported. While vibrational stimuli, such as sound waves, show promise for regulating migration, the effect of the vibration direction on collective cell migration has not been studied in depth. Therefore, we fabricated a vibrating system that can apply horizontal vibration to a cell culture dish. Here, we evaluated the effect of the vibration direction on the collective migration of fibroblasts in a wound model comprising two culture areas separated by a gap. Results showed that the vibration direction affects the cell migration distance: vibration orthogonal to the gap enhances the collective cell migration distance while vibration parallel to the gap suppresses it. Results also showed that conditions leading to enhanced migration distance were also associated with elevated glucose consumption. Furthermore, under conditions promoting cell migration, the cell nuclei become elongated and oriented orthogonal to the gap. In contrast, under conditions that reduce the migration distance, cell nuclei were oriented to the direction parallel to the gap.
Production, medium optimization, and structural characterization of an extracellular polysaccharide produced byRhodotorula minuta ATCC 10658
Authors: Samadlouie Hamid Reza , Jahanbin Kambiz , jalali Parisa 
Published: July 2020

AbstractSeveral strains of microorganism are capable of converting carbohydrates into extracellular polysaccharide. The preset research is a first effort made to optimize extracellular polysaccharide (CRMEP) byRhodotorula minutaATCC 10658 using one factor at time and response surface methods. One factor at time was applied in the initial screening of substrates prior to optimization study. Of all the substrates examined, starch as carbon source and defatted soy bean powder as protein source were discovered to be best for CRMEP production. Response surface analysis revealed that 15 g/L starch and 30g/L defatted soy bean powder were the optimal chemical conditions. The model predicted 13.22 g/L for CRMEP, which went along with the experimentally observed result. Purification of CRMEP by anion‐exchange column of DEAE‐cellulose yielded RMEP. Structural investigation indicated that the main chain of RMEP was composed of (1 → 3) and (1 → 4)‐linked mannopyranosyl residues, with branches attached toO‐6 of some (1 → 3)‐linked mannopyranosyl residues. The branches were composed of Glcp‐(1 → residues.
Association of multimodal analgesia with perioperative safety and opioid use following head and neck microvascular reconstruction
Authors: Sayal Navdeep R. , Militsakh Oleg , Aurit Sarah , Hufnagle John , Hubble Lester , Lydiatt William , Lydiatt Daniel , Lindau Robert , Coughlin Andrew , Osmolak Angela , Panwar Aru 
Published: July 2020

AbstractBackgroundThis study examines the association of multimodal analgesia (MMA) protocol for head and neck microvascular reconstruction with postoperative safety and opioid use.MethodsRetrospective, intention‐to‐treat analysis of 226 patients undergoing head and neck microvascular reconstruction between January 1, 2014 and August 30, 2018 at a tertiary‐care hospital following MMA protocol implementation. Multivariable models examined outcomes of interest.ResultsThere were no differences between groups in frequency of bleeding, return to operating room, complete flap loss, readmissions, wound complications, and 30‐day mortality. Patients in MMA protocol experienced reduced likelihood of partial flap loss (OR 0.18, confidence interval 0.04‐0.91), meaningful reduction in postoperative opioid use (cumulative inpatient morphine equivalents [64 vs 141 mg; P < .001], daily morphine equivalents [8 vs 22 mg/d; P < .001]; and 22.5% lower frequency of opioid prescription at discharge [55.6% vs 78.1%; P = .001]).ConclusionsIn patients undergoing head and neck microvascular reconstruction, MMA is safe and associated with reduced postoperative opioid use.