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Herein, we present a complete crystallographic study of three series of N1-aryl substituted-2-pyrazolines, the aryl group being 4-nitrophenyl (series 1), 2,4-dinitrophenyl (series 2), and 2,4,6-trinitrophenyl (series 3). The structural features, bond distances and angles as well as torsions for each single compound will be described and comparatively discussed with data for related heterocycles found in the Cambridge Structural Database (2020.2.0). A deeper look at the data has been achieved to know the influence of the substituents on the molecular structures. In the crystals of compounds with stereogenic centers at positions 4 and 5, the presence of both enantiomers has been encountered in 12 cases out of 14 that include a literature result. Finally, molecular packings in all series have been analyzed reaching the conclusion that they follow several patterns depending on the existence or not, and the type of intermolecular interactions. A general pattern has been observed which implies a certain tendency of the molecules to arrange into chains, whose additional contacts could extend the dimensionality of the network.

Dental caries is a microbial disease and the most common chronic health condition, affecting nearly 3.5 billion people worldwide. In this study, we used a multiomics approach to characterize the supragingival plaque microbiome of 91 Australian children, generating 658 bacterial and 189 viral metagenome-assembled genomes with transcriptional profiling and gene-expression network analysis. We developed a reproducible pipeline for clustering sample-specific genomes to integrate metagenomics and metatranscriptomics analyses regardless of biosample overlap. We introduce novel feature engineering and compositionally-aware ensemble network frameworks while demonstrating their utility for investigating regime shifts associated with caries dysbiosis. These methods can be applied when differential abundance modeling does not capture statistical enrichments or the results from such analysis are not adequate for providing deeper insight into disease. We identified which organisms and metabolic pathways were central in a coexpression network as well as how these networks were rewired between caries and caries-free phenotypes. Our findings provide evidence of a core bacterial microbiome that was transcriptionally active in the supragingival plaque of all participants regardless of phenotype, but also show highly diagnostic changes in the ways that organisms interact. Specifically, many organisms exhibit high connectedness with central carbon metabolism to Cardiobacterium and this shift serves a bridge between phenotypes. Our evidence supports the hypothesis that caries is a multifactorial ecological disease.

Biosphere reserves (BR) balance biodiversity protection and sustainable use through different management restrictions in three zones: core areas, buffer zones, and transition areas. Information about the links between zoning and ecosystem services (ES) is lacking, particularly in terms of the relative roles of natural contributions (ecosystem properties and functions) and anthropogenic contributions (human inputs such as technology and infrastructure) in coproducing ES. This study aimed to: (1) analyse how coproduction of four ES (crop production, grazing, timber production, recreation) differs across the three zones of BRs; and (2) understand which predictors (zoning, natural and anthropogenic contributions, other environmental characteristics) best explain ES provision within BRs. To do this, we collected spatial data on 137 terrestrial BRs in the European Union and on 16 indicators of ES coproduction. We used non-parametric pairwise Wilcoxon rank sum tests to calculate differences in indicators between zones. We used model selection and multiple linear regression to identify predictors of ES provision patterns. Anthropogenic contributions showed most differences between zones, with contributions generally increasing from buffer zones to transition areas. Natural contributions did not, on average, differ between zones, however, for recreation and crop production they decreased from buffer zones to transition areas. ES provision differed between zones only for crop production and grazing, which increased from buffer zones to transition areas. Regression analysis showed that natural contributions are the best predictors of ES provision for all four services. Our results indicate that zoning of BRs has implications for ES coproduction. © 2021 The Author(s). Published by Informa UK Limited, trading as Taylor & Francis Group.

Biosphere reserves (BR) balance biodiversity protection and sustainable use through different management restrictions in three zones: core areas, buffer zones, and transition areas. Information about the links between zoning and ecosystem services (ES) is lacking, particularly in terms of the relative roles of natural contributions (ecosystem properties and functions) and anthropogenic contributions (human inputs such as technology and infrastructure) in coproducing ES. This study aimed to: (1) analyse how coproduction of four ES (crop production, grazing, timber production, recreation) differs across the three zones of BRs; and (2) understand which predictors (zoning, natural and anthropogenic contributions, other environmental characteristics) best explain ES provision within BRs. To do this, we collected spatial data on 137 terrestrial BRs in the European Union and on 16 indicators of ES coproduction. We used non-parametric pairwise Wilcoxon rank sum tests to calculate differences in indicators between zones. We used model selection and multiple linear regression to identify predictors of ES provision patterns. Anthropogenic contributions showed most differences between zones, with contributions generally increasing from buffer zones to transition areas. Natural contributions did not, on average, differ between zones, however, for recreation and crop production they decreased from buffer zones to transition areas. ES provision differed between zones only for crop production and grazing, which increased from buffer zones to transition areas. Regression analysis showed that natural contributions are the best predictors of ES provision for all four services. Our results indicate that zoning of BRs has implications for ES coproduction.

The 1H, 13C, 15N, and 19F nuclear magnetic resonance (NMR) spectra of 11 2,5-diaryl-2,4-dihydro-3H-1,2,4-triazol-3-ones have been acquired in DMSOd6 solution and the 13C, 15N, and 19F NMR spectra have also been acquired in the solid state (solid-state nuclear magnetic resonance [SSNMR] and magic angle spinning [MAS]). The X-ray structures of Compounds 3, 5, and 6 have been determined by X-ray diffraction. Theoretical calculations at the gaugeindependent atomic orbital (GIAO)/B3LYP/6-311++G(d,p) level have provided a set of 321 chemical shifts that were compared with 310 experimental values in DMSO-d6. To obtain good agreements, some effects need to be included. The SSNMR chemical shifts have been compared with gaugeincluding projector-augmented wave (GIPAW) calculations and with the heavy atom–light atom (HALA) effects.