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

A novel method for measurement of the angle of repose of granular seeds in discrete element methods

Discrete element numerical simulations can help researchers find potential problems in the design phase, shortening the development cycle and reducing costs. In the field of agricultural engineering, more and more researchers are using discrete element methods (DEM) to assist in designing and optimising equipment parameters. Model parameters calibration is a prerequisite for discrete element numerical calculations, and the angle of repose (AoR) is commonly used to calibrate the parameters. However, the measurement of AoR in DEM was not seriously considered in industrial or academic fields. In practice, AoR is measured manually, using 2D digital image processing or using a 3D scan. However, reliable and consistent measurements of AoR in DEM are rarely mentioned. This study suggests an accurate and consistent way to measure AoR in DEM using a novel method to read particle coordinate information directly from the data file; then, the AoR is calculated by linearly fitting the centre coordinates of the outermost particles. Influences of input variables on AoR acquisition are discussed through several examples using customised templates with known angles. Then a comparative study of the accuracy of the measurement of AoR in DEM and the reliability of the parameter calibration results by the manual measurement, 2D digital image processing, and algorithm proposed in this paper was conducted. In case studies with four seed materials, this method prevented the subjective selection of AoR, improved the identification accuracy, and increased the precision and accuracy of DEM calibration. In addition, the time consumption for obtaining AoR using the novel method for measurement is much less than that of 2D

Trends in incidence of hypertension in Chinese adults, 1991–2009: The China Health and Nutrition Survey

Previous studies have shown an upward trend in the prevalence of hypertension, but data on trend of incidence of hypertension are lacking. We seek to investigate the trends in incidence of hypertension and control of incident hypertension among Chinese adults during 1991–1997 and 2004–2009

Trajectories of Meat Intake and Risk of Type 2 Diabetes: Findings from the China Health and Nutrition Survey (1997–2018)

Few articles have investigated the impact of long-term meat intake trends and their changes during follow-up on the risk of type 2 diabetes (T2D). We aimed to explore the long-term trajectories of meat intake and determine its association with T2D risk in Chinese adults. This study used seven rounds of data from the China Health and Nutrition Survey (1997, 2000, 2004, 2006, 2009, 2015, and 2018), and 4464 adults aged 18 years or older were analyzed. The group-based trajectory modeling was used to identify meat intake trajectories over 21 years. Multivariate Cox proportional hazard and restricted cubic spline models were used to analyze the association and dose–response relationship between meat intake and T2D. Four trajectory groups were identified: “low-increase intake group” (Group 1), “moderate-increase intake group” (Group 2), “medium-stable intake group” (Group 3), and “high intake group” (Group 4). Compared with Group 2, Group 4 was associated with a higher risk of developing T2D (hazard ratio 2.37 [95% CI 1.41–3.98]). After adjusting for demographic characteristics, lifestyle, total energy intake, waist circumference, and systolic blood pressure, and using the third quintile as a reference, the risk of T2D was increased by 46% in the lowest quintile with meat intake (hazard ratio 1.46 [95% CI 1.07–2.01]) and by 41% in the highest quintile with meat intake (HR 1.41 [95% CI 1.03–1.94]). A U-shape was observed between meat intake and T2D risk (p for nonlinear < 0.001). When the intake was lower than 75 g/day, the risk of T2D was negatively correlated with meat intake, while the risk of T2D was positively correlated with meat intake when the intake was higher than 165 g/day. We identified four trajectory groups of meat intake from 1997 to 2018, which were associated with different risks of developing T2D. A U-shaped association was observed between meat intake and T2D in Chinese adults

Comparison of the dietary intakes of individuals with and without type 1 diabetes in China

The objective was to compare the dietary intakes of individuals with type 1 diabetes (T1D) to individuals without diabetes in China

Dietary patterns associated with HbA1c and LDL cholesterol among individuals with type 1 diabetes in China

To identify dietary patterns that influence cardiometabolic risk among individuals with type 1 diabetes (T1D) in China

Individuals with obesity and COVID-19: A global perspective on the epidemiology and biological relationships

The linkage of individuals with obesity and COVID-19 is controversial and lacks systematic reviews. After a systematic search of the Chinese and English language literature on COVID-19, 75 studies were used to conduct a series of meta-analyses on the relationship of individuals with obesity–COVID-19 over the full spectrum from risk to mortality. A systematic review of the mechanistic pathways for COVID-19 and individuals with obesity is presented. Pooled analysis show individuals with obesity were more at risk for COVID-19 positive, >46.0% higher (OR = 1.46; 95% CI, 1.30–1.65; p < 0.0001); for hospitalization, 113% higher (OR = 2.13; 95% CI, 1.74–2.60; p < 0.0001); for ICU admission, 74% higher (OR = 1.74; 95% CI, 1.46–2.08); and for mortality, 48% increase in deaths (OR = 1.48; 95% CI, 1.22–1.80; p < 0.001). Mechanistic pathways for individuals with obesity are presented in depth for factors linked with COVID-19 risk, severity and their potential for diminished therapeutic and prophylactic treatments among these individuals. Individuals with obesity are linked with large significant increases in morbidity and mortality from COVID-19. There are many mechanisms that jointly explain this impact. A major concern is that vaccines will be less effective for the individuals with obesity

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

Association analyses of East Asian individuals and trans-ancestry analyses with European individuals reveal new loci associated with cholesterol and triglyceride levels

Large-scale meta-analyses of genome-wide association studies (GWAS) have identified >175 loci associated with fasting cholesterol levels, including total cholesterol (TC), high-density lipoprotein cholesterol (HDL-C), low-density lipoprotein cholesterol (LDL-C), and triglycerides (TG). With differences in linkage disequilibrium (LD) structure and allele frequencies between ancestry groups, studies in additional large samples may detect new associations. We conducted staged GWAS meta-analyses in up to 69,414 East Asian individuals from 24 studies with participants from Japan, the Philippines, Korea, China, Singapore, and Taiwan. These meta-analyses identified (P < 5 × 10-8) three novel loci associated with HDL-C near CD163-APOBEC1 (P = 7.4 × 10-9), NCOA2 (P = 1.6 × 10-8), and NID2-PTGDR (P = 4.2 × 10-8), and one novel locus associated with TG near WDR11-FGFR2 (P = 2.7 × 10-10). Conditional analyses identified a second signal near CD163-APOBEC1. We then combined results from the East Asian meta-analysis with association results from up to 187,365 European individuals from the Global Lipids Genetics Consortium in a trans-ancestry meta-analysis. This analysis identified (log10Bayes Factor ≥6.1) eight additional novel lipid loci. Among the twelve total loci identified, the index variants at eight loci have demonstrated at least nominal significance with other metabolic traits in prior studies, and two loci exhibited coincident eQTLs (P < 1 × 10-5) in subcutaneous adipose tissue for BPTF and PDGFC. Taken together, these analyses identified multiple novel lipid loci, providing new potential therapeutic targets

Genetic Drivers of Heterogeneity in Type 2 Diabetes Pathophysiology

Type 2 diabetes (T2D) is a heterogeneous disease that develops through diverse pathophysiological processes1,2 and molecular mechanisms that are often specific to cell type3,4. Here, to characterize the genetic contribution to these processes across ancestry groups, we aggregate genome-wide association study data from 2,535,601 individuals (39.7% not of European ancestry), including 428,452 cases of T2D. We identify 1,289 independent association signals at genome-wide significance (P \u3c 5 × 10-8) that map to 611 loci, of which 145 loci are, to our knowledge, previously unreported. We define eight non-overlapping clusters of T2D signals that are characterized by distinct profiles of cardiometabolic trait associations. These clusters are differentially enriched for cell-type-specific regions of open chromatin, including pancreatic islets, adipocytes, endothelial cells and enteroendocrine cells. We build cluster-specific partitioned polygenic scores5 in a further 279,552 individuals of diverse ancestry, including 30,288 cases of T2D, and test their association with T2D-related vascular outcomes. Cluster-specific partitioned polygenic scores are associated with coronary artery disease, peripheral artery disease and end-stage diabetic nephropathy across ancestry groups, highlighting the importance of obesity-related processes in the development of vascular outcomes. Our findings show the value of integrating multi-ancestry genome-wide association study data with single-cell epigenomics to disentangle the aetiological heterogeneity that drives the development and progression of T2D. This might offer a route to optimize global access to genetically informed diabetes care