Quantitative structure-activity relationship model development for estimating the predicted No-effect concentration of petroleum hydrocarbon and derivatives in the ecological risk assessment.

Quantitative structure-activity relationship (QSAR) is a cost-effective solution to directly and accurately estimating the environmental safety thresholds (ESTs) of pollutants in the ecological risk assessment due to the lack of toxicity data. In this study, QSAR models were developed for estimating the Predicted No-Effect Concentrations (PNECs) of petroleum hydrocarbons and their derivatives (PHDs) under dietary exposure, based on the quantified molecular descriptors and the obtained PNECs of 51 PHDs with given acute or chronic toxicity concentrations. Three high-reliable QSAR models were respectively developed for PHDs, aromatic hydrocarbons and their derivatives (AHDs), and alkanes, alkenes and their derivatives (ALKDs), with excellent fitting performance evidenced by high correlation coefficient (0.89-0.95) and low root mean square error (0.13-0.2 mg/kg), and high stability and predictive performance reflected by high internal and external verification coefficient (Q2LOO, 0.66-0.89; Q2F1, 0.62-0.78; Q2F2, 0.60-0.73). The investigated quantitative relationships between molecular structure and PNECs indicated that 18 autocorrelation descriptors, 3 information index descriptors, 4 barysz matrix descriptors, 6 burden modified eigenvalues descriptors, and 1 BCUT descriptor were important molecular descriptors affecting the PNECs of PHDs. The obtained results supported that PNECs of PHDs can be accurately estimated by the influencing molecular descriptors and the quantitative relationship from the developed QSAR models, that provided a new feasible solution for ESTs derivation in the ecological risk assessment.

A Quantitative Structure-Activity Relationship Approach to Determine Biotoxicity of Amide Herbicides for Ecotoxicological Risk Assessment.

Amide herbicides have been widely applied in agriculture and found to be widespread and affect nontarget organisms in the environment. To better understand the biotoxicity mechanisms and determine the toxicity to the nontarget organisms for the hazard and risk assessment, five QSAR models were developed for the biotoxicity prediction of amide herbicides toward five aquatic and terrestrial organisms (including algae, daphnia, fish, earthworm and avian species), based on toxicity concentration and quantitative molecular descriptors. The results showed that the developed models complied with OECD principles for QSAR validation and presented excellent performances in predictive ability. In combination, the investigated QSAR relationship led to the toxicity mechanisms that eleven electrical descriptors (EHOMO, ELUMO, αxx, αyy, αzz, µ, qN-, Qxx, Qyy, qH+, and q-), four thermodynamic descriptors (Cv, Sθ, Hθ, and ZPVE), and one steric descriptor (Vm) were strongly associated with the biotoxicity of amide herbicides. Electrical descriptors showed the greatest impacts on the toxicity of amide herbicides, followed by thermodynamic and steric descriptors.

Tracing sources of oilfield wastewater based on excitation-emission matrix fluorescence spectroscopy coupled with chemical pattern recognition techniques.

In order to prevent the illegal discharge of oilfield wastewater, this work proposed excitation-emission matrix fluorescence (EEMF) spectroscopy coupled with two kinds of chemical pattern recognition methods for tracing the sources of oilfield wastewater. The first pattern recognition method was built from the relative concentrations extracted by alternating trilinear decomposition (ATLD) based on partial least squares-discriminant analysis (PLS-DA) algorithm, and the other one was modeled based on strictly multi-way partial least squares-discriminant analysis (N-PLS-DA). Both methods showed good discrimination abilities for oilfield wastewater samples from three different sources. The total recognition rates of the training and prediction sets are 100%, the values of sensitivity and selectivity are 1. This study showed that EEMF spectroscopy combined with chemical pattern recognition techniques could be used as a potential tool for tracing the sources of oilfield wastewater.

Influence of light-irradiated Noccaea caerulescens on the characteristics of dissolved organic matter in its rhizospheric soil during phytoremediation.

It has been observed that suitable light irradiation can improve the phytoremediation efficiency of various plants by enhancing their growth rate and metal uptake capacity. However, the mechanisms underlying the effects of light irradiation on metal mobilization and translocation in soils have rarely been reported. This experiment was conducted to evaluate the variation in dissolved organic matter (DOM) in the rhizosphere of Noccaea caerulescens (formerly Thlaspi caerulescens J. & C. Presl) when irradiated with different combinations of red (0, 25, 50, 90, and 100% red) and blue light. N. caerulescens was induced to secrete significantly more DOM, relative to the control, into its rhizosphere after being irradiated with pure red light and other red light combinations; this increased the bioavailability of soil Cd. Moreover, the concentrations and proportions of the hydrophilic DOM fractions, particularly hydrophilic acid, which exhibited a high affinity for Cd, increased with increasing ratios of the red light. Furthermore, DOM secreted because of the light irradiation treatments exhibited a significantly higher Cd extraction ability compared with that of the untreated control; this consequently increased the Cd uptake capacity of N. caerulescens. The results demonstrated that the secretion of more DOM, particularly hydrophilic acid, plays a pivotal role in improving the phytoremediation efficiency of N. caerulescens.

miR-200a-3p improves neonatal necrotizing enterocolitis by regulating RIPK1.

BACKGROUND: Necrotizing enterocolitis (NEC) is an acquired disease, which mainly occurs in premature infants or sick newborns. microRNA (miR), as a common non-coding RNA in recent years, is found in many diseases. In this research, miR usefulin NEC is analyzed by GEO. METHOD: The differentially expressed miRs in NEC were screened by analyzing GSE68054, and miR-200a-3p in IEC-6 cells induced by lipopolysaccharide (LPS) and serum of NEC children were detected by qRT-PCR. The role of miR-200a-3p in LPS-induced IEC-6 cells was tested using CCK-8, PI dyeing, and inflammatory cytokine detection. The direct downstream molecules of miR-200a-3p were identified using TargetScanHuman and verified by luciferase reporter gene assay. The mechanism of action was explored using western blot. RESULTS: miR-200a-3p in IEC-6 treated with NEC and LPS was significantly decreased. In vitro experiments revealed that miR-200a-3p mimetic could inhibit IL-6 and TNF-α in IEC-6 cells induced by LPS and reduce the positive rate of PI. In addition, it was determined that receptor-interacting protein kinase 1 (RIPK1) was a downstream molecule of miR-200a-3p, and overexpression of RIPK1 could aggravate LPS-induced IEC-6 injury, while miR-200a-3p mimics could alleviate the overexpression of RIPK1. miR-200a-3p mimics inhibited the elevation of necrosis-related molecules and the interaction between RIPK1 and RIPK3 in LPS-induced IEC-6 cells. CONCLUSION: miR-200a-3p can protect intestinal epithelial cells from LPS injury by inhibiting inflammation and necrosis mediated by RIPK1, which provides a possible target for NEC.

Cardiac Rehabilitation of Patients with Acute ST-Elevation Myocardial Infarction Undergoing Primary Percutaneous Coronary Intervention in a Han Population in Northern China: A Prospective Cohort Study.

BACKGROUND: Cardiac rehabilitation (CR) has been associated with improved cardiac function in cardiovascular diseases. Our aim was to explore the factors associated with cardiac function and CR. METHODS: This prospective cohort study had 473 STEMI patients admitted for primary percutaneous coronary intervention (PCI) who were divided into a CR group (group A, n = 104) and a non-CR group (group B, n = 369) based on whether they could complete CR. Patients' clinical features, such as age, hyperlipidemia, family history of premature coronary heart disease (FHPCHD), smoking history, body mass index (BMI, kg/m2), number of diseased vessels, arrhythmia during PCI, N-terminal pro-B-type natriuretic peptide (NT-proBNP), left ventricular ejection fraction (LVEF) and major adverse cardiac events (MACEs) at 6 months after PCI were compared. Then, the clinical characteristics of patients were further analyzed according to those with MACEs (n = 78) and those without MACEs (n = 395). RESULTS: After CR of 6 months, NT-proBNP levels (p = 0.027), 6-MWD (meter, P = 0.000), LVEF (P = 0.000) were significantly improved in group A compared to group B, but not for SMWA (P = 0.875). Multivariate analysis indicated that even though patients in group A (OR 3.06, 95% CI 1.132-8.274, p = 0.03) have a higher incidence of hyperlipidemia, their MACEs (OR 0.191, 95% CI 0.038-0.961, p = 0.05) at 6 months were significantly lower than in group B, mainly because the average patient low age (<65 years, OR 0.917, 95% CI 0.859-0.979, p = 0.01) and significant improvement of 6-MWD (OR 7.999, 95% CI 4.342-14.737, P = 0.00) and the LVEF at 6 months (OR 1.112, 95% CI 1.072-1.154, p = 0.00). Further analysis based on the MACES outcomes showed that there were 6 factors associated with the occurrence of MACEs, they were age >65 years (OR 1.032, 95% CI 1.009-1.009, p = 0.007), smoking history (OR 0.485, 95% CI 0.238-0.989, p = 0.046), education level (OR 2.646, 95% CI 1.370-5.108, p = 0.004), 6-MWD (OR 1.688, 95% CI 1.104-2.811, p = 0.044), LVEF (OR 0.958, 95% CI 0.926-0.991, p = 0.013) and CR (OR 6.271, 95% CI 2.236-17.590, p = 0.000). CONCLUSION: CR, including exercise rehabilitation, is a beneficial option to reduce MACEs in STEMI patients treated with primary PCI.

Influence of Planting Density on the Phytoremediation Efficiency of Festuca arundinacea in cd-Polluted Soil.

Planting density can influence the biomass generation and element uptake capacity of various plants, which are two critical factors that determine the phytoremediation efficiency of plants. A series of 70 d experiments was performed to evaluate the influence of the planting density (10, 15, 20, 25, and 30 g seeds·m- 2, namely D10, D15, D20, D25, and D30, respectively) of Festuca arundinacea on the decontamination of Cd-polluted soils. The variations in the biomass yield, falling tissue (senescent and dead leaf tissues) proportion, and Cd extraction capacity of the species under different cultivation strategies were determined. The results showed that the biomass generation of the species per square meter increased as the planting density increased, reached a peak at D20, and then decreased significantly. In addition, planting density can change the proportions of different leaf types, and the highest amount of senescent and dead leaves which accumulated significantly more Cd compared with the emerging and mature leaf tissues was observed at D20. A suitable planting density can also drive the species to secrete more dissolved organic matter (DOM), especially hydrophilic fractionations in to the soil, activating more Cd. Therefore, the phytoremediation efficiency of the species was determined by the dry weight of the falling tissues, which contained more than 75% of the leaf Cd. A suitable planting density can enhance the Cd decontamination capacity of F. arundinacea, and the adjustment of the planting density is a practicable and economical method that can be performed in real fields.

EARLY VITAMIN A SUPPLEMENTATION IMPROVES THE OUTCOME OF RETINOPATHY OF PREMATURITY IN EXTREMELY PRETERM INFANTS.

PURPOSE: This study assessed the efficacy and safety of early vitamin A (VA) supplementation to improve outcomes of retinopathy of prematurity in extremely preterm infants. METHODS: A total of 262 eligible extremely preterm infants underwent randomization; of these, 132 were assigned to the VA group and 130 to the control group. The infants were administered a solution of VA (1,500 IU/day), added to their enteral feeds as soon as minimal feeding was introduced and continued for 28 days or until discharge. RESULTS: With no adverse effects occurring, serum VA of the VA-supplemented infants on Days 14, 28, and postmenstrual 36 weeks was higher than that of the placebo group (P < 0.001). No signs of VA toxicity or increased intracranial pressure were reported. The VA group had lower unadjusted rates of Type 1 retinopathy of prematurity (1.6 vs. 6.9%, P = 0.030) and bronchopulmonary dysplasia (18.9 vs. 33.8%, P = 0.008) than the control group. Regression analysis revealed an association between serum VA levels and risk of Type 1 retinopathy of prematurity (beta = -2.37). CONCLUSION: Vitamin A supplementation reduced VA deficiency in extremely preterm infants; it was associated with a decreased incidence of Type 1 retinopathy of prematurity and may also have a positive impact on reducing bronchopulmonary dysplasia.

A new function of spent activated carbon in BAC process: Removing heavy metals by ion exchange mechanism.

To investigate the potential of the spent activated carbon (AC) on removing heavy metals, the spent ACs used 5 years were collected from a full-scale BAC water treatment plant of southern China. The study found that the spent ACs had very good adsorption capacity for Pb(II) and Cd(II) at low concentrations (about 200 µg/L or less) with the maximum removal rates of more than 95% and 86% respectively (only 10-15% for virgin ACs), which will provide the theoretical basis for the disposal of spent AC (the hazardous waste) in BAC process or the combination reuse of spent AC and the virgin AC. Surface properties analyses showed that compared to virgin AC, the pH and PZC in the spent AC significantly decreased, and the relative abundance of surface carboxyl increased by 81% on average, which are essential for the adsorption of metals. To explore the adsorption mechanism, take Pb(II) for example, the adsorption isotherm and kinetics fittings were carried out, which can be well described by Freundlich model (R2 = 0.9356) and the pseudo-second-order kinetic model (R2 = 0.9276), respectively. Analyses of influencing factors, FT-IR and XPS before and after Pb(II) adsorption confirmed the ion exchange mechanism of spent AC for the removal of heavy metals.

Combined prediction of miR-210 and miR-374a for severity and prognosis of hypoxic-ischemic encephalopathy.

Background and Aim: Hypoxic-ischemic encephalopathy (HIE) is a disorder featured by hypoxic and ischemic damages during the perinatal period and its high mortality (i.e., 15%-20%) could be partly attributed to late diagnosis. Therefore, miR-210 and miR-374a were investigated to find if they could improve the diagnostic values of S100B protein and neuron-specific enolase (NSE) for HIE. Methods: Altogether 167 HIE newborns and 82 healthy newborns were recruited, and their blood were sampled for determining the levels of biomarkers. Specifically, S100B protein and NSE levels were detected based on the enzyme-linked immunosorbent assay (ELISA) kit, while the expressions of miR-210 and miR-374a were quantified by quantitative reverse transcription-polymerase chain reaction (qRT-PCR). Moreover, the receiver operating characteristic (ROC) curves were established to assess the diagnostic values of the above biomarkers for HIE. Finally, the correlation analysis between miR-210/miR-374 and Neonatal Behavioral Neurological Assessment (NBNA) scoring or Gesell intellectual development were also conducted. Results: The levels of miR-210, miR-374a, S100B protein, and NSE were significantly distinct between HIE patients and healthy newborns (p < .05). Besides, miR-210 (rs = .573), miR-374a (rs = .651), NSE level (rs = -.622), and S100B level (rs = -.55) were all, respectively, correlated with NBNA scoring with statistical significance (p < .05). Furthermore, it was revealed that the combined diagnosis of miR-210, miR-374a, S100B protein, and NSE could obtain the highest accuracy regarding pairs of mild HIE versus moderate HIE (AUC = 0.898), moderate HIE versus severe HIE (AUC = 0.922), mild HIE versus severe HIE (AUC = 0.996), and HIE versus control (AUC = 0.960). More than that, the four molecules were also remarkably associated with Gesell intellectual development (p < .05). Conclusion: MiR-210 and miR-374a could help to elevate the diagnostic value and prognostic prediction of S100B protein and NSE for HIE.

An efficient and green reaction of isatins, 3-amino-1-phenyl-2-pyrazolin-5-one (3-amine-1H-pyrazole), and ß-diketone in aqueous medium.

An efficient and green reaction of isatins, 3-amino-1-phenyl-2-pyrazolin-5-one (3-amine-1H-pyrazole), and [Formula: see text]-diketone in aqueous medium in the presence of [Formula: see text]-[Formula: see text] is reported, and a series of novel spirocompounds was obtained with high yields. The advantages of this reaction were simple procedure, moderate reaction conditions, and wide range of substrates. More importantly, the catalyst [Formula: see text]-[Formula: see text] could be recovered for reuse up to five times.

Associations of Genetic Polymorphisms Relevant to Metabolic Pathway of Vitamin D3 with Development and Prognosis of Childhood Bronchial Asthma.

This study was aimed at investigating the correlation between genetic polymorphisms relevant to metabolic pathway of vitamin D3 (VD3) and susceptibility to childhood bronchial asthma. Altogether 143 childhood patients with bronchial asthma and 143 healthy children of Chinese Han ethnicity were enrolled in this study. The key single-nucleotide polymorphisms (SNPs) were identified by HaploView 4.2 software and selected from previous investigations. Genomic DNAs were isolated from peripheral blood samples by using TaqMan Blood DNA kits. The genotyping of SNPs was performed by TaqMan SNPs genotyping assay. Odds ratios and corresponding 95% confidence intervals were calculated to evaluate the association between SNPs and susceptibility to bronchial asthma. Statistical analyses were conducted by using SPSS 13.0 software. Rs10766197 of CYP2R1, rs7041 and rs4588 of CG, rs4646536 of CYP27B1, rs2228570, rs7975232, and rs1544410 of VDR, as well as rs1805192 and rs10865710 of PPAR were shown to be significantly associated with increased risk of bronchial asthma. Besides, prognosis of childhood bronchial asthma, which was represented as Saint George Respiratory Questionnaire (SGRQ) scoring, was closely linked with CYP2R1 rs10766197, CYP27B1 rs4646536, VDR rs7975232, VDR rs1544410, PPAR rs1805192, and PPAR rs10865710. The haplotype analysis suggested that TA and CG of CG rs7041/rs4588, CA and AG of VDR rs7975232/rs1544410, and CC of PPAR rs1805192/rs10865710 were, respectively, correlated with levels of VD, IL-4, and IL-5. And only haplotypes of VDR showed associations with risk of bronchial asthma during childhood, whereas hardly any significance could be observed between the haplotypes and behavior of quality-of-life (SGRQ) scoring. Significant associations were found between rs10766197 of CYP2R1, rs7041 and rs4588 of CG, rs4646536 of CYP27B1, rs2228570, rs7975232, and rs1544410 of VDR, as well as rs1805192 and rs10865710 of PPAR and susceptibility to and prognosis of childhood bronchial asthma, providing novel targets for treating the disorder.

Promotion of Wilms' tumor cells migration and invasion by mono-2-ethyhexyl phthalate (MEHP) via activation of NF-κB signals.

Wilms tumor is a pediatric kidney cancer associated with inactivation of the WT1 tumor-suppressor gene in 5-10% of cases. There is an urgent need to illustrate risk factors which can trigger the motility of Wilms tumor cells. Our present study revealed that mono-(2-ethylhexyl) phthalate (MEHP) exposure can significantly increase the in vitro migration and invasion of G401 and WiT49 cells. Real time PCR and western blot analysis revealed that MEHP treatment can increase the expression of metalloproteinase-2 (MMP-2) and MMP-9, while had no effect on the expression of MMP-1, MMP-3, or MMP-12. The si-MMP-2 and si-MMP-9 can reverse MEHP induced migration and invasion of G401 cells. MEHP can activate both ERK1/2 and p65 in WT cells, while had no obvious effect on Akt or PKA. However, only BAY 11-7082, the inhibitor of NF-κB, while not ERK1/2 (PD 98059), can reverse MEHP induced migration and invasion of WT cells. BAY 11-7082 also can attenuate MEHP induced up regulation of MMP-2 and MMP-9. The inhibitor of estrogen receptor reversed MEHP induced activation of NF-κB and up regulation of MMP-2/-9. In addition, MEHP also increased the mRNA and protein expression, nuclear translocation, and transcriptional activities of NF-κB in WT cells. Collectively, our study found that MEHP stimulated the Wilms' tumor progression via NF-κB signals.

Intracellular DNA sensing pathway of cGAS-cGAMP is decreased in human newborns and young children.

Newborns are highly susceptible to DNA virus infections, which may result from the characteristics of neonatal innate immune systems. Here we analyzed for the first time the development of innate immune sensing and signaling of intracellular DNA virus infection in human newborns and young children. Both mRNA and protein expression of cGAS, an intracellular DNA sensor, were shown to be significantly reduced in neonatal peripheral blood mononuclear cells (PBMCs). In addition, cGAS expression in neonatal PBMCs could be induced upon herpes simplex virus type 1 (HSV-1) or interferon-α (IFNα) stimulation. Furthermore, production of the second messenger cGAMP and activation of the transcriptional factor IRF3 was severely decreased in neonatal cord blood mononuclear cells (CBMCs) or PBMCs compared with adults. In contrast, the downstream signaling STING-TBK1-IRF3 appeared to be functional in neonatal PBMCs, as demonstrated by the fact that IRF3 phosphorylation and IFNß production in these cells could be activated by cGAMP. Intriguingly, decreased expression of cGAS in neonatal cells can be rescued by DNA demethylation, with concomitant enhancement in IFNß induction by HSV-1. Thus, cGAS restoration or STING stimulation by small molecules during infancy might improve the age-dependent susceptibility to DNA virus infection.

Physicochemical and porosity characteristics of thermally regenerated activated carbon polluted with biological activated carbon process.

The characteristics of thermally regenerated activated carbon (AC) polluted with biological activated carbon (BAC) process were investigated. The results showed that the true micropore and sub-micropore volume, pH value, bulk density, and hardness of regenerated AC decreased compared to the virgin AC, but the total pore volume increased. XPS analysis displayed that the ash contents of Al, Si, and Ca in the regenerated AC respectively increased by 3.83%, 2.62% and 1.8%. FTIR spectrum showed that the surface functional groups of virgin and regenerated AC did not change significantly. Pore size distributions indicated that the AC regeneration process resulted in the decrease of micropore and macropore (D>10 µm) volume and the increase of mesopore and macropore (0.1 µm

Honokiol suppresses TNF-α-induced migration and matrix metalloproteinase expression by blocking NF-κB activation via the ERK signaling pathway in rat aortic smooth muscle cells.

Honokiol, a small-molecule polyphenol derived and isolated from the Chinese medicinal herb Magnolia officinalis, has been shown to possess a wide range of pharmacological activities. In the present study, we aimed to investigate the effects of honokiol on tumor necrosis factor-α (TNF-α)-induced migration in rat aortic smooth muscle cells (RASMCs). We found that honokiol inhibited TNF-α-induced RASMC proliferation and migration in a dose-dependent manner. At the molecular level, pretreatment with honokiol blocked TNF-α-induced protein expression of matrix metalloproteinase (MMP)-2 and MMP-9, nuclear factor (NF)-κB activation, and extracellular signal-regulated kinase 1/2 (ERK1/2) phosphorylation. Moreover, NF-κB inhibitor (BAY 11-7028) and ERK inhibitor (U0126) also mimicked the inhibitory effects of honokiol in TNF-α-treated RASMCs. In conclusion, these results indicate that honokiol suppresses TNF-α-induced migration and MMP expression by blocking NF-κB activation via the ERK signaling pathway in RASMCs. Our findings support honokiol as a promising novel agent for the prevention and treatment of atherosclerosis.

Red blood cell count as an indicator of microvascular complications in Chinese patients with type 2 diabetes mellitus.

BACKGROUND: Rheological disorders of red blood cells (RBC) and decreased RBC deformability have been involved in the development of diabetic microangiopathy. However, few studies have evaluated the association of RBC count with microvascular complications in patients with type 2 diabetes mellitus (T2DM). The purpose of this study was to investigate the association of RBC count with microvascular complications in patients with T2DM. METHODS: This study involved 369 patients with T2DM: 243 with one or more microvascular complications and 126 without microvascular complications. Anticoagulated blood was collected and analyzed in an automated blood cell counter. The presence of risk factors for microvascular complications was determined. RESULTS: The proportion of patients with microvascular complications increased as the RBC count decreased (P < 0.001). After adjustment for known risk factors for microvascular complications by logistic regression analysis, lower quartiles of RBC count were associated with a higher risk of microvascular complications compared with the reference group composed of the highest quartile (first quartile, odds ratio 4.98, 95% confidence interval 1.54-6.19, P = 0.008; second quartile, odds ratio 3.21, 95% confidence interval 1.17-5.28, P = 0.024). CONCLUSION: A decreased RBC count is associated with microvascular complications in Chinese patients with T2DM. The RBC count is a potential marker to improve further the ability to identify diabetic patients at high risk of microvascular complications.

Theoretical and experimental study of 37-core waveguides with large mode area.

The evanescently coupled multicore waveguide lattice composed of 37 linear type I cores hexagonally arranged has been theoretically studied and fabricated by low-repetition-rate femtosecond laser inscription of bulk fused silica. The effects of the single core's numerical apertures (NAs) and spacing on the mode characteristics of the 37-core waveguide were calculated by the finite-element method. It was found that the mode field areas of the fundamental mode LP01 with 5 µm spacing of different NAs were all larger than 577 µm², which was confirmed by the experiments. The measured near-field mode profiles for different writing conditions and different spacing also showed that the waveguide supported both a single mode (LP01) and two modes (LP01 and LP11). The multicore waveguide, according to our study, is particularly interesting for mode converters.