bluuebunny/crossref_metadata_2025_split huggingface dataset:
Caracterización morfoagronómica de cacao criollo (Theobroma cacao L.) y su incidencia en la selección de germoplasma promisorio en áreas de presencia natural en El Salvador
Authors: López-Hernández Jose Alexander , Ortiz-Mejía Fredy Noe , Parada-Berríos Fidel Angel , Lara-Ascencio Francisco , Vásquez-Osegueda Elías Antonio 
Published: November 2022

En El Salvador el cultivo de cacao, se proyecta como un rubro nuevo de producción agrícola tanto en el ámbito nacional como internacional, constituyendo una oportunidad para el desarrollo económico de productores interesados en este cultivo; por tal motivo se realizó un proceso de prospección de esta especie entre el período de octubre 2013 a junio 2014, iniciando colectas de frutos y material vegetativo de cacao en áreas de presencia natural de la especie. El objetivo fue identificar in situ árboles de cacao para la caracterización morfoagronómica, utilizando descriptores adaptados al catálogo de cultivares de cacao del Perú, CATIE y FEDECACAO, se identificaron zonas donde había presencia de la especie, en los municipios de Caluco, en Sonsonate; el Salitre, Ciudad Delgado y Planes de Renderos, San Salvador; Tenancingo, Cuscatlán; San Pedro Nonualco y Santa María Ostuma, La Paz; Ciudad Victoria, Cabañas y Jucuapa, Usulután. Se caracterizaron 21 árboles; cada uno con sus respectivos atributos cualitativos y cuantitativos como: altura del árbol, forma y tamaño de hojas, frutos, semillas y flores. Cada árbol muestreado, fue georeferenciado, con el fin de ubicarlo y generar el mapa de distribución de los mismos a nivel nacional. Asimismo, en el laboratorio de Química Agrícola de la Facultad de Ciencias Agronómicas, se realizó análisis bromatológicos a muestras de frutos, determinando: grasa, proteína, ceniza, hierro, zinc, humedad total, humedad parcial y materia seca. Como resultados de esta investigación, se inició una colección de cacao con atributos sobresalientes, los mayores porcentajes de grasa lo obtuvieron los árboles codificados como: UES-PDP-19, con 56.4%; UES-SPN-7 con 50.67% y UES-SPN-8 con 50.29%; y los mayores porcentajes de proteína se identificaron para las accesiones, UES-SLT-16, con 27.38%; UES-TNG-18, con 23.36%; y UES-SAL-3 con 21.31%; parámetros que son importantes al momento de hacer programas de producción, mejoramiento genético y en la preservación de este germoplasma.
Relationship between body composition and bone mass in normal-weight and overweight adolescents
Authors: Bim Mateus Augusto , Pinto André de Araujo , Angelo Hector Cris Colares de , Gonzaga Isadora , Guimarães Adriana Coutinho de Azevedo , Felden Érico Pereira Gomes , Carvalho Wellington Roberto Gomes de , Hind Karen , Pelegrini Andreia 
Published: November 2022

Adolescence is a period characterized by large accumulation of bone mass. Body composition is an important determinant of bone mass. This study aimed to assess the relationship of bone mass with lean mass (LM) and fat mass (FM) in normal-weight and overweight adolescents with consideration of sex, sexual maturation and physical activity covariates. A total of 118 adolescents (60 girls and 58 boys) aged between 10 and 14 years participated in the study. Individuals were classified as normal weight or overweight according to body mass index. Bone mineral density (BMD), bone mineral content (BMC), LM, and FM were measured by dual-energy X-ray absorptiometry. In normal-weight adolescents, LM (β = 0.725, p < 0.001) and FM (β = 0.185, p = 0.019) were associated with lumbar spine BMC, whereas in overweight adolescents only LM (β = 0.736, p < 0.001) was associated with lumbar spine BMC. Furthermore, in the normal-weight group, FM and LM were associated with total body less head BMD (LM, β = 0.792, p < 0.001; FM, β = 0.257, p = 0.007) and lumbar spine BMD (LM, β = 0.553, p < 0.001; FM, β = 0.199, p < 0.035). In the overweight group, only LM was associated with total body less head BMD (β = 0.682, p < 0.001) and lumbar spine BMD (β = 0.528, p < 0.001). LM was the main predictor of bone mass in normal-weight and overweight adolescents. FM was associated with bone mass in normal-weight adolescents only. LM may be considered an important and useful marker in adolescents, when investigating bone health in this population. Activities that promote LM gain to reduce the risk of bone fractures and diseases in adulthood are recommended.
Moving beyond first-line treatment options for OCD
Authors: Paxos Chris 
Published: November 2022

Abstract
OCD is characterized by obsessions and compulsions that cause distress, are time-consuming, and interfere with a patient's social, occupational, or other areas of functioning. SSRIs are first-line pharmacologic treatment options and produce response rates of up to 60% in patients with OCD. Several potential strategies have been evaluated for enhancing patient response, including high-dose SSRI therapy, antipsychotic augmentation, and memantine augmentation. Three patient cases are used to explore treatment guidelines, evaluate existing literature, and provide pharmacotherapy recommendations for the management of patients with OCD when first-line therapy fails.
American Thyroid Association Guidelines and National Trends in Management of Papillary Thyroid Carcinoma
Authors: Gordon Alex J. , Dublin Jared C. , Patel Evan , Papazian Michael , Chow Michael S. , Persky Michael J. , Jacobson Adam S. , Patel Kepal N. , Suh Insoo , Morris Luc G. T. , Givi Babak 
Published: November 2022

ImportanceOver time, the American Thyroid Association (ATA) guidelines have increasingly promoted more limited treatments for well-differentiated thyroid cancers.ObjectiveTo determine whether the 2009 and 2015 ATA guidelines were associated with changes in the management of low-risk papillary thyroid carcinomas on a national scale.Design, Setting, and ParticipantsThis historical cohort study used the National Cancer Database. All papillary thyroid carcinomas diagnosed from 2004 to 2019 in the National Cancer Database were selected. Patients with tumors of greater than 4 cm, metastases, or clinical evidence of nodal disease were excluded. Data were analyzed from August 1, 2021, to September 1, 2022.Main Outcomes and MeasuresThe primary aim was to tabulate changes in the rates of thyroid lobectomy (TL), total thyroidectomy (TT), and TT plus radioactive iodine (RAI) therapy after the 2009 and 2015 ATA guidelines. The secondary aim was to determine in which settings (eg, academic vs community) the practice patterns changed the most.ResultsA total of 194 254 patients (155 796 [80.2%] female patients; median [range] age at diagnosis, 51 [18-90] years) who underwent treatment during the study period were identified. Among patients who underwent surgery, rates of TL decreased from 15.1% to 13.7% after the 2009 guidelines but subsequently increased to 22.9% after the 2015 changes. Among patients undergoing TT, rates of adjuvant RAI decreased from 48.7% to 37.1% after 2009 and to 19.3% after the 2015 guidelines. Trends were similar for subgroups based on sex and race and ethnicity. However, academic institutions saw larger increases in TL rates (14.9% to 25.7%) than community hospitals (16.3% to 19.5%). Additionally, greater increases in TL rates were observed for tumors 1 to 2 cm (6.8% to 18.9%) and 2 to 4 cm (6.6% to 16.0%) than tumors less than 1 cm (22.8% to 29.2%).Conclusions and RelevanceIn this cohort study among patients with papillary thyroid carcinomas up to 4 cm, ATA guideline changes corresponded with increased TL and reduced adjuvant RAI. These changes were primarily seen in academic institutions, suggesting an opportunity to expand guideline-based care in the community setting.
Edge‐to‐Center Propagation of Photochemical Reaction during Single‐Crystal‐to‐Single‐Crystal Photomechanical Transformation of 2,5‐Distyrylpyrazine Crystals**
Authors: Morimoto Kohei , Kitagawa Daichi , Sotome Hikaru , Ito Syoji , Miyasaka Hiroshi , Kobatake Seiya 
Published: November 2022

AbstractPhotomechanical molecular crystals are promising materials for photon‐powered artificial actuators. To interpret the photomechanical responses, the spatiotemporal distribution of photoproducts in crystals could be an important role in addition to molecular structures, molecular packings, illumination conditions, crystal morphology, crystal size, and so on. In this study, we have found that single crystals of 2,5‐distyrylpyrazine show a smooth single‐crystal‐to‐single‐crystal photomechanical expansion, and the photochemical reaction propagates from the edge to the center of the single crystal. We revealed that the surface effect (special reactivity at the crystal surface) in addition to the cooperative effect (the reaction is facilitated by neighboring molecules) is essential for the edge‐to‐center propagation of the photochemical reaction. Our results would provide a foundation for future studies of the photochemical reaction dynamics in photomechanical molecular crystals.
Theoretical Investigations on MIL‐100(M) (M=Cr, Sc, Fe) with High Adsorption Selectivity for Nitrogen and Carbon Dioxide over Methane
Authors: Huang Fan , Zhang Xu , Liu Weiwei , Gao Junkuo , Sun Lu 
Published: November 2022

AbstractThe removal of impurity gases (N2, CO2) in natural gas is critical to the efficient use of natural gas. In this work, the selective adsorption for N2 and CO2 over CH4 on MIL‐100 (M) (M=4Cr, 10Cr, 6Fe, 1In, 1Sc, 3V) is studied by density functional theory (DFT) calculations. The calculated adsorption energy of the large‐size cluster model (LC) of MIL‐100 (M) shows that the 4MIL‐100 (4Cr) is the best at the refinement of natural gas due to the lower adsorption energy of CH4 (−2.58 kJ/mol) in comparison with that of N2 (−21.49 kJ/mol) and CO2 (−23.82 kJ/mol). 1MIL‐100 (1Sc) and 1MIL‐100 (6Fe) can also achieve selective adsorption and follows the order 4MIL‐100 (4Cr)>1MIL‐100 (1Sc)>1MIL‐100 (6Fe). In the research of the selective adsorption mechanism of MIL‐100 (M) (M=4Cr, 1Sc, 6Fe), the independent gradient model (IGM) indicates that these outstanding adsorbents interact with CO2 and N2 mainly through the electrostatic attractive interaction, while the van der Walls interaction dominates in the interaction with CH4. The atomic Projected Density of State (PDOS) further confirms that CH4 contributes least to the intermolecular interaction than that of CO2 and N2. Through the scrutiny of molecular orbitals, it is found that electrons transfer from the gas molecule to the metal site in the adsorption of CO2 and N2. Not only does the type of the metallic orbitals, but also the delocalization of the involved orbitals determines the selective adsorption performance of MIL‐100. Both Cr and Sc share their
orbitals with the gases, making 1MIL‐100 (1Sc) another potential effective separator for CH4. Additionally, the comparison of adsorption energy and PDOS shows that the introduction of ligands such as benzene impedes the electron donation from gas molecules (CO2, N2) to the metal site, indicating electron‐withdrawing ligands will further favor the adsorption.
Photothermal Catalytic CO2 Hydrogenation with High Activity and Tailored Selectivity Over Monodispersed Pd‐Ni Nanoalloys
Authors: Zhu Zhijie , Hu Xu , An Xingda , Xiao Mengqi , Zhang Liang , Li Chaoran , He Le 
Published: November 2022

AbstractBimetallic nanomaterials exhibit excellent catalytic performance in photothermal CO2 hydrogenation due to the synergistic effect between the two metal components. However, the component‐performance relationship remains unclear, which hinders the design of efficient bimetallic catalysts and the investigation of catalytic reaction mechanism. Here we illustrate the influence of the composition of binary alloy on their performance of photothermal catalytic CO2 hydrogenation by using monodispersed Pd−Ni nanocrystal as an example. Our study reveals that Ni and Pd play a significantly different role in the catalytic processes. Higher Ni component in the catalysts could lead to stronger light absorption, higher activity, and lower CO selectivity. The optimized Pd4Ni1−SiO2 catalyst exhibited a near‐unity and stable CO production rate of 230 mmol ⋅ g−1 ⋅ h−1 under 25‐sun illumination. This study paves the way for the usage of bimetal in photothermal CO2 catalysis towards more efficient solar‐to‐chemical energy conversions, and sheds light on some general design principles of bimetallic catalysts to balance the intrinsic properties of individual components.
Discrepancies and artifacts during preservation and analysis of the disinfection by‐product 2,6‐dichloro‐1,4‐benzoquinone
Authors: Mohan Aarthi , Reckhow David A. 
Published: November 2022

AbstractRecent data showing fast degradation of the emerging disinfection by‐product 2,6‐dichloro‐1,4‐benzoquinone (DCBQ) in the presence of free chlorine seem incompatible with the high concentrations reported in drinking water distribution systems. The current study was conducted to reconcile this apparent incompatibility. Laboratory tests showed that the published protocol for DCBQ preservation, addition of formic acid without conventional reducing agents, was problematic. Formic acid does not rapidly reduce free chlorine, allowing chlorine residuals to persist during sample workup and analysis. Acidic conditions from formic acid addition along with a persistent free chlorine residual catalyzed additional DCBQ formation when organic precursors were present. This led to large positive analytical bias during formation potential testing using raw water and model precursors. DCBQ levels previously reported using the formic acid preservation method are likely to show a strong positive bias. For future testing, we recommend the use of glycine or arsenite followed by formic acid.
Survey of 226Ra/228Ra and inorganic constituents in Iowa private drinking water wells
Authors: Carolan Margaret E. , Langel Richard J. , May Dustin , DeSalvo Anthony , Gonzalez‐Ribot Humberto E. , Mattson Alyssa J. , Schueller Michael D. , Thompson Darrin A. , Cwiertny David M. , Forbes Tori Z. 
Published: November 2022

AbstractRadium is a naturally‐occurring radioactive element found in Upper Midwest aquifers, yet exposure risks for unregulated water sources in this region are unknown. A survey of 226/228Ra and other inorganic constituents in 94 private wells was conducted in 2019 across 10 Iowa counties. Within private wells, 53% measured below minimum detectable activity whereas 6.3% have 226/228Ra levels above the United States Environmental Protection Agency Maximum Contaminant Level. 226/228Ra occurrence was not associated with well‐depth or chemical surrogates, but were generally consistent with the lithology and historical water quality trends for aquifers. In 2020, 11 of the 226/228Ra‐impacted wells were re‐sampled to assess the efficacy of in‐home water treatment. Water softeners reduced 226/228Ra to non‐detectable activities, but other inorganic constituents persisted and their removal required more advanced treatment. This study suggests that 226/228Ra occurrence in private wells can reasonably be anticipated from public water supply data if reliable information is available to identify the source aquifer.
Correlation tests between relative light unit and colony forming unit for improving adenosine triphosphate bioluminescence analysis in bacterial consolidation treatments on palaeontological heritage
Authors: Marín‐Ortega Silvia , Calvo i Torras M. Àngels , Iglesias‐Campos Manuel Ángel 
Published: November 2022

AbstractIn this article bacterial carbonate mineralization treatments are proposed as a novel strategy for decayed fossils and palaeontological heritage conservation; specifically, by means of inoculation ofMyxococcus xanthus, a bacterium of proven effectiveness in ornamental stone bioconsolidation.Bioconsolidation treatments can be very effective, stable, nontoxic, environmentally friendly, and chemically compatible with fossil heritage. The method reproduces what nature has been doing for millennia with fossils that have been permineralized by bacterial calcium carbonate precipitation.There is, however, some concern that bacterial inoculation could lead to the growth of undesirable microbiota, which could subsequently damage the fossil substrate. Because of this, the use of bacteria on heritage items must be meticulously monitored and analysis strategies should be carried out to detect bacteria viability during and after treatments. For this purpose, adenosine triphosphate assay is proposed in this article as a fast, affordable, portable, and easy‐to‐use system for conservators. as ATP assay results are relative and difficult to relate to colony forming unit, this study aims to improve their applicability by examining the correlation between ATP analysis and total viable bacteria count in the specific case ofM. xanthus. This research provides reference and correlatable data to obtain an approximate estimation ofM. xanthusviable bacterial colonies based on relative light unit data.
Sesquiterpenoids Isolated from the Rhizomes of Genus Atractylodes
Authors: Kim Han‐Young , Kim Jung‐Hoon 
Published: November 2022

AbstractAtractylodes plants have been used in traditional herbal medicine to treat gastrointestinal diseases and contain various chemical compounds. Sesquiterpenoids are the most important therapeutic compounds in Atractylodes rhizomes. Based on studies reported from 2000 to 2022, we classified sesquiterpenoids by their chemical skeletons and original resources. Moreover, we discussed their biosynthesis and physicochemical and pharmacological features. We reported sesquiterpenoids with skeletal moieties, such as monocyclic sesquiterpenes (bisabolene‐ and elemene‐type), bicyclic sesquiterpenes (eudesmane‐, isopterocarpolone‐, hydroxycarissone‐, eremophilane‐, bisesquiterpenoid‐, guaiane‐ and spirovetivane‐type and eudesmane lactones) and tricyclic sesquiterpenes (cyperene‐ and patchoulene‐type), with their biosynthetic pathways, chemical modifications and in vivo metabolites. The pharmacological activities of sesquiterpenoids as anti‐inflammatory, anti‐tumor, anti‐diabetic and anti‐microbial and for treating gastrointestinal disorders have been reported for this genus.
A Minimal Light‐Driven System to Study the Enzymatic CO2Reduction of Formate Dehydrogenase
Authors: Laun Konstantin , Duffus Benjamin R. , Kumar Hemant , Oudsen Jean‐Pierre H. , Karafoulidi‐Retsou Chara , Tadjoung Waffo Armel , Hildebrandt Peter , Hoang Ly Khoa , Leimkühler Silke , Katz Sagie , Zebger Ingo 
Published: November 2022

AbstractA minimal light‐driven approach was established for studying enzymatic CO2conversion spectroscopically. The system consists of a photosensitizer Eosin Y, EDTA as a sacrificial electron donor and substrate source, and formate dehydrogenase fromRhodobacter capsulatus(RcFDH) as a biocatalyst. This simplified three‐component system provides a photo‐triggered control forin situcharacterization of the entire catalytic reaction. Direct reduction ofRcFDH by the photosensitizer without additional electron carriers was confirmedviaUV‐Vis spectroscopy, while GC‐MS and IR spectroscopy were used to follow photoinduced CO2generation from EDTA and its subsequent enzymatic reduction, yielding the product formate. Photo‐driven andin vitro, dye‐based CO2reduction was inhibited by azide under a mixed (competitive‐non‐competitive) inhibition mode. IR spectroscopy reveals displacement of the competitively‐bound azide by CO2, reflecting an interaction of both with the active site cofactor. This work comprises a proof‐of‐concept for a new approach to employ light for regulating the reaction of formate dehydrogenases and other CO2reductases.
Carba‐Sugar Analogs of Glucosamine‐6‐Phosphate: New Activators for the glmS Riboswitch
Authors: Stängle David , Silkenath Bjarne , Gehle Paul , Esser Anna , Mayer Günter , Wittmann Valentin 
Published: November 2022

AbstractRiboswitches are 5’‐untranslated mRNA regions mostly found in bacteria. They are promising drug targets to overcome emerging bacterial resistance against commonly used antibiotics. The glmS riboswitch is unique among the family of riboswitches as it is a ribozyme that undergoes self‐cleavage upon binding to glucosamine‐6‐phosphate (GlcN6P). Previously, we showed that carba glucosamine‐6‐phosphate (carba‐GlcN6P) induces self‐cleavage of the riboswitch with a potency similar to that of GlcN6P. Here, we report a synthetic approach to a new class of carba‐GlcN6P derivatives with an alkoxy substituent in the carba position. Key features of the synthesis are a ring closing metathesis followed by a hydroboration. The strategy gives access to libraries of carba‐GlcN6P derivatives. Ribozyme cleavage assays unraveled new activators for the glmS riboswitch from Listeria monocytogenes and Clostridium difficile.
Sulfation of Heparan and Chondroitin Sulfate Ligands Enables Cell‐Specific Homing of Nanoprobes
Authors: Mardhekar Sandhya , Subramani Balamurugan , Samudra Prasanna , Srikanth Priyadharshini , Mahida Virendrasinh , Ravindra Bhoge Preeti , Toraskar Suraj , Abraham Nixon M. , Kikkeri Raghavendra 
Published: November 2022

AbstractDemystifying the sulfation code of glycosaminoglycans (GAGs) to induce precise homing of nanoparticles in tumor cells or neurons influences the development of a potential drug‐ or gene‐delivery system. However, GAGs, particularly heparan sulfate (HS) and chondroitin sulfate (CS), are structurally highly heterogeneous, and synthesizing well‐defined HS/CS composed nanoparticles is challenging. Here, we decipher how specific sulfation patterns on HS and CS regulate receptor‐mediated homing of nanoprobes in primary and secondary cells. We discovered that aggressive cancer cells such as MDA‐MB‐231 displayed a strong uptake of GAG‐nanoprobes compared to mild or moderately aggressive cancer cells. However, there was no selectivity towards the GAG sequences, thus indicating the presence of more than one form of receptor‐mediated uptake. However, U87 cells, olfactory bulb, and hippocampal primary neurons showed selective or preferential uptake of CS‐E‐coated nanoprobes compared to other GAG‐nanoprobes. Furthermore, mechanistic studies revealed that the 4,6‐O‐disulfated‐CS nanoprobe used the CD44 and caveolin‐dependent endocytosis pathway for uptake. These results could lead to new opportunities to use GAG nanoprobes in nanomedicine.
Modifications to a Biphenolic Antibacterial Compound: Activity against ESKAPE Pathogens
Authors: Roenfanz Hanna F. , Ochoa Cristian R. , Kozlowski Marisa C. 
Published: November 2022

AbstractForty‐four analogs of honokiol, a compound with known antibacterial activity, especially with respect to oral bacteria, were synthesized to explore the structure‐activity relationships against the ESKAPE pathogens. Compounds with high therapeutic indices (hemolysis20/MIC) were identified. In particular, ester‐linked compounds that would be less than environmentally durable than biaryl ether antibacterials such as the broadly used triclosan were found to be active. MRSA mutants could be generated against some, but not all, of the highly active compounds. Based on gene sequencing results, membrane permeability, intracellular sodium, and intracellular pH assays revealed overlapping mechanisms of action.