Heavy metal contamination and health risk assessment in Critical Zone of Luan River Catchment in the North China Plain

These graphs quantitatively describe importance of thirteen parameters for manganese, iron and lead content in maize for P1 and P2 profiles using the Gini index of random forest method

Characterization of air-liquid interface culture of A549 alveolar epithelial cells

<div><p>Alveolar epithelia play an essential role in maintaining the integrity and homeostasis of lungs, in which alveolar epithelial type II cells (AECII) are a cell type with stem cell potential for epithelial injury repair and regeneration. However, mechanisms behind the physiological and pathological roles of alveolar epithelia in human lungs remain largely unknown, partially owing to the difficulty of isolation and culture of primary human AECII cells. In the present study, we aimed to characterize alveolar epithelia generated from A549 lung adenocarcinoma cells that were cultured in an air-liquid interface (ALI) state. Morphological analysis demonstrated that A549 cells could reconstitute epithelial layers in ALI cultures as evaluated by histochemistry staining and electronic microscopy. Immunofluorescent staining further revealed an expression of alveolar epithelial type I cell (AECI) markers aquaporin-5 protein (AQP-5), and AECII cell marker surfactant protein C (SPC) in subpopulations of ALI cultured cells. Importantly, molecular analysis further revealed the expression of AQP-5, SPC, thyroid transcription factor-1, zonula occludens-1 and Mucin 5B in A549 ALI cultures as determined by both immunoblotting and quantitative RT-PCR assay. These results suggest that the ALI culture of A549 cells can partially mimic the property of alveolar epithelia, which may be a feasible and alternative model for investigating roles and mechanisms of alveolar epithelia in vitro.</p></div

Conformational Dynamics of <i>o</i>‑Fluoro-Substituted <i>Z</i>‑Azobenzene

A conformational analysis of <i>o</i>-fluoro <i>Z</i>-azobenzene reveals a slight preference for aromatic C–F/π interaction. Density functional theory (DFT) indicates that the conformation with a C–F/π interaction is preferred by approximately 0.3–0.5 kcal/mol. Ground-state conformations were corroborated with X-ray crystallography. (<i>Z</i>)-Azobenzene (<i>Z</i>-AB) with at least one <i>o</i>-fluoro per ring displays ¹⁹F–¹⁹F through-space (TS) coupling. 2D <i>J</i>-resolved NMR was used to distinguish through-bond from TS coupling (^TS<i>J</i>_FF). ^TS<i>J</i>_FF decreases as the temperature is lowered and the multiplets coalesce into broad singlets. We hypothesize that the coalescence temperature (<i>T</i>_c) corresponds to the barrier for phenyl rotation. The experimentally determined barrier of 8–10 kcal/mol has been qualitatively verified by DFT where transition states with a bisected geometry were identified with zero-point energies of 6–9 kcal/mol relative to ground state. These values are significantly higher that values estimated from previous theoretical studies but lie within a reasonable range for phenyl rotation in hydrocarbon systems

QSAR models for predicting octanol/water and organic carbon/water partition coefficients of polychlorinated biphenyls

<p>Quantitative structure–property relationship modelling can be a valuable alternative method to replace or reduce experimental testing. In particular, some endpoints such as octanol–water (<i>K</i>_OW) and organic carbon–water (<i>K</i>_OC) partition coefficients of polychlorinated biphenyls (PCBs) are easier to predict and various models have been already developed. In this paper, two different methods, which are multiple linear regression based on the descriptors generated using Dragon software and hologram quantitative structure–activity relationships, were employed to predict suspended particulate matter (SPM) derived log <i>K</i>_OC and generator column, shake flask and slow stirring method derived log <i>K</i>_OW values of 209 PCBs. The predictive ability of the derived models was validated using a test set. The performances of all these models were compared with EPI Suite™ software. The results indicated that the proposed models were robust and satisfactory, and could provide feasible and promising tools for the rapid assessment of the SPM derived log <i>K</i>_OC and generator column, shake flask and slow stirring method derived log <i>K</i>_OW values of PCBs.</p

Synthesis and Anti Hiv-1 Reverse Transcriptase Evaluation of A Series of N-Mono Substituted Thiourea Derivatives

Thirteen kinds of N-monosubstituted thioureas have been synthesized from various primary amines through three different methods. The chemical structures of all the compounds have been characterized by the various spectral analyses. Four of them were evaluated for the anti-HIV-1 activity. The results showed that compound 1b, showing the IC50 = 29.7 (μg/ mL) to the strain of ROD of HIV-1, CC50 > 50 (μg/mL), SI (selectivity index) > 2, was the best one among the test compounds. As for other compound 1a, 1c and 1d, the SI of them was less than 1, which means that these compounds might be toxic at the therapeutic level. Both the steric, electronic and topologic descriptors of the molecules were calculated to assist understanding the basic relationship between the structure and the biological activity. The docking result of 1c with HIV-1 reverse transcriptase (HIV-1 RT, PDB ID: 2HNZ) showed that there were still more unexploited rooms in the active site of the binding pocket of HIV-1 RT with compounds 1

Sex-stratified genoSex-stratified Genome-wide Association Studies Including 270,000 Individuals Show Sexual Dimorphism in Genetic Loci for Anthropometric Traits

Given the anthropometric differences between men and women and previous evidence of sex-difference in genetic effects, we conducted a genome-wide search for sexually dimorphic associations with height, weight, body mass index, waist circumference, hip circumference, and waist-to-hip-ratio (133,723 individuals) and took forward 348 SNPs into follow-up (additional 137,052 individuals) in a total of 94 studies. Seven loci displayed significant sex-difference (FDR<5%), including four previously established (near GRB14/COBLL1, LYPLAL1/SLC30A10, VEGFA, ADAMTS9) and three novel anthropometric trait loci (near MAP3K1, HSD17B4, PPARG), all of which were genome-wide significant in women (P<5×10(-8)), but not in men. Sex-differences were apparent only for waist phenotypes, not for height, weight, BMI, or hip circumference. Moreover, we found no evidence for genetic effects with opposite directions in men versus women. The PPARG locus is of specific interest due to its role in diabetes genetics and therapy. Our results demonstrate the value of sex-specific GWAS to unravel the sexually dimorphic genetic underpinning of complex traits

Correction: The Influence of Age and Sex on Genetic Associations with Adult Body Size and Shape: A Large-Scale Genome-Wide Interaction Study.

The arcOGEN Consortium should be listed as an author of this article. They contributed to the genome-wide association study results presented in this work. They should be listed in the author byline at position 292 and affiliated with The Arthritis Research UK Osteoarthritis Genetics Consortium. They should also be included in the footnote designating consortia which is underneath the author affiliation list in the PDF version of the article, and in the S2 Text. Please view the correct S2 Text below, containing correct consortia members. S2 Text. Consortia members and extended acknowledgments. https://doi.org/10.1371/journal.pgen.1006166.s001 (DOCX) [This corrects the article DOI: 10.1371/journal.pgen.1005378.]