The Quantum Chemical Investigation on the Structure-Activity Relationship of a Schiff Base Corrosion Inhibitor

This study investigated the relationship between the molecular structure and the corrosion inhibition efficiency of three corrosion inhibitors for steel in acidic media using the DFT method. First, the molecular conformations of the three compounds were optimized and the populations of charges and frontier orbitals were obtained at the B3LYP/6-311G level. Quantum chemical parameters were also obtained by calculations, including the highest occupied molecular orbital energy (EHOMO), the energy gap (ELUMO−EHOMO), the total energy of the molecule, the dipole moment and the number of electrons transferred (ΔN). The results of the correlation between quantum chemical parameters and inhibition efficiencies demonstrated that the inhibition efficiency of the inhibitors increased with the decrease of ELUMO-EHOMO and the increase of ΔN. The regions with nitrogen and oxygen atoms are the sites most likely to bond with iron atoms by donating electrons

Acceptability and feasibility of smartphone-assisted 24 h recalls in the Chinese population

Abstract Objective To examine the acceptability and feasibility of using smartphone technology to assess beverage intake and evaluate whether the feasibility of smartphone use is greater among key sub-populations. Design An acceptability and feasibility study of recording the video dietary record, the acceptability of the ecological momentary assessment (EMA), wearing smartphones and whether the videos helped participants recall intake after a cross-over validation study. Setting Rural and urban area in Shanghai, China. Subjects Healthy adults ( n 110) aged 20–40 years old. Results Most participants reported that the phone was acceptable in most aspects, including that videos were easy to use (70 %), helped with recalls (77 %), EMA reminders helped them record intake (75 %) and apps were easy to understand (85 %). However, 49 % of the participants reported that they had trouble remembering to take videos of the beverages before consumption or 46 % felt embarrassed taking videos in front of others. Moreover, 72 % reported that the EMA reminders affected their consumption. When assessing overall acceptability of using smartphones, 72 % of the participants were favourable responders. There were no statistically significant differences in overall acceptability for overweight v. normal-weight participants or for rural v. urban residents. However, we did find that the overall acceptability was higher for males (81 %) than females (61 %, P =0·017). Conclusions Our study did not find smartphone technology helped with dietary assessments in a Chinese population. However, simpler approaches, such as using photographs instead of videos, may be more feasible for enhancing 24 h dietary recalls

Functional variants regulating LGALS1 (Galectin 1) expression affect human susceptibility to influenza A(H7N9)

The fatality of avian influenza A(H7N9) infection in humans was over 30%. To identify human genetic susceptibility to A(H7N9) infection, we performed a genome-wide association study (GWAS) involving 102 A(H7N9) patients and 106 heavily-exposed healthy poultry workers, a sample size critically restricted by the small number of human A(H7N9) cases. To tackle the stringent significance cutoff of GWAS, we utilized an artificial imputation program SnipSnip to improve the association signals. In single-SNP analysis, one of the top SNPs was rs13057866 of LGALS1. The artificial imputation (AI) identified three non-genotyped causal variants, which can be represented by three anchor/partner SNP pairs rs13057866/rs9622682 (AI P = 1.81 × 10-7), rs4820294/rs2899292 (2.13 × 10-7) and rs62236673/rs2899292 (4.25 × 10-7) respectively. Haplotype analysis of rs4820294 and rs2899292 could simulate the signal of a causal variant. The rs4820294/rs2899292 haplotype GG, in association with protection from A(H7N9) infection (OR = 0.26, P = 5.92 × 10-7) correlated to significantly higher levels of LGALS1 mRNA (P = 0.050) and protein expression (P = 0.025) in lymphoblast cell lines. Additionally, rs4820294 was mapped as an eQTL in human primary monocytes and lung tissues. In conclusion, functional variants of LGALS1 causing the expression variations are contributable to the differential susceptibility to influenza A(H7N9).link_to_OA_fulltex

Population dynamics of diamondback moth, Plutella xylostella (L.) in northern China: the effect of migration, cropping patterns and climate

The diamondback moth, Plutella xylostella (L.) is the most widely distributed pest of Brassica vegetables. Control of P. xylostella has relied on insecticides and it has developed resistance to most insecticides. Although research has clarified the resistance status and mechanisms in northern China, little work has been conducted on long-term population dynamics in the regions' key vegetable growing areas.We reviewed and summarized the history of P. xylostella field management practices in northern China (Haidian, Changping, Xuanhua and Zhangbei). Moths were caught in pheromone traps throughout the cropping season and P. xylostella phenology and the general trends in abundance was analyzed using DYMEX modelling software. The initial input in the spring determined population size in all years. The seasonal phenology and variation in abundance in most years and sites was simulated suggesting that the suitable climate creates the conditions for population outbreaks, and growers' actual management level (spraying and crop hygiene) influenced population abundance.Based on temperatures and using the timing of the initial peak in pheromone trap captures as a biofix, the timing of emergence of the next generation can be forecast, and more scouting and effective regional management strategies against this pest can be developed

Genomic and transcriptomic analysis of the Asian honeybee Apis cerana provides novel insights into honeybee biology

The Asian honeybee Apis cerana is one of two bee species that have been commercially kept with immense economic value. Here we present the analysis of genomic sequence and transcriptomic exploration for A. cerana as well as the comparative genomic analysis of the Asian honeybee and the European honeybee A. mellifera. The genome and RNA-seq data yield new insights into the behavioral and physiological resistance to the parasitic mite Varroa the evolution of antimicrobial peptides, and the genetic basis for labor division in A. cerana. Comparison of genes between the two sister species revealed genes specific to A. cerana, 54.5% of which have no homology to any known proteins. The observation that A. cerana displayed significantly more vigilant grooming behaviors to the presence of Varroa than A. mellifera in conjunction with gene expression analysis suggests that parasite-defensive grooming in A. cerana is likely triggered not only by exogenous stimuli through visual and olfactory detection of the parasite, but also by genetically endogenous processes that periodically activates a bout of grooming to remove the ectoparasite. This information provides a valuable platform to facilitate the traits unique to A. cerana as well as those shared with other social bees for health improvement