- Conformational profile, vibrational assignments, NLO properties and molecular docking of biologically active herbicide1,1-dimethyl-3-phenylurea. [Journal Article]
- HHeliyon 2019; 5(6):e01987
- 1,1-Dimethyl-3-phenylurea (known as fenuron) which is a phenyl urea-based widely used herbicide exhibits interesting structural and conformational properties and a notable biological activity. A deta…
1,1-Dimethyl-3-phenylurea (known as fenuron) which is a phenyl urea-based widely used herbicide exhibits interesting structural and conformational properties and a notable biological activity. A detailed analysis on the vibrational, molecular and electronic characteristics of fenuron has been carried out. Potential energy scans (PESs) performed at the B3LYP/6-311++G(d,p) level of theory predicted two possible minima corresponding to the optimized anti and synforms resulting from the internal rotation about the N-C bond. The presence of an auxochrome together with the interaction with DMSO solvent exhibited a blue shift corresponding to the C=O orbitals. Delocalization of HOMO and LUMO orbital facilitated the charge transfer effect in the molecule. The calculated HOMO-LUMO energies, chemical potential, energy gap and global hardness suggested a low softness value for the compound while its biological activity was described by the value of electrophilicity. Chlorine substitution in the phenyl ring influenced the orbital delocalization for ortho and para substitutions but that of meta remained unaffected. NLO properties were noticed to increase due to chlorine substitution in the parent molecule. The docking results suggested that the compound exhibits an inhibitory activity against mitochondrial ubiquinol-cytochrome-c reductase and can be developed as a potential anticancer agent.
- Paraquat induced impaired reproductive function and modulation of retinal and extra-retinal photoreceptors in Japanese quail (Coturnix coturnix japonica). [Journal Article]
- CBComp Biochem Physiol C Toxicol Pharmacol 2019 Jul 11; :108568
- Paraquat (PQ) being a potent herbicide, causes toxic effect on growth, development and reproduction of plant as well as in animals. In this study we have mainly focused on the toxic effect of PQ on p…
Paraquat (PQ) being a potent herbicide, causes toxic effect on growth, development and reproduction of plant as well as in animals. In this study we have mainly focused on the toxic effect of PQ on photoperception via different photoreceptors present in retina, pineal and hypothalamus and thereby its effect on hypothalamic - pituitary - gonadal (HPG) axis. PQ was administered i.p.10 mg/kg body weight daily for 1 week in poultry birds Japanese quail (Coturnix coturnix japonica). Our findings clearly indicated decrease in immunoreactivity of retinal and extra retinal photoreceptors (Iodopsin, rhodopsin and transducin) following PQ treatment in comparison to control group. Increased immunoreactivity of GnIH was observed in testis and epididymis of PQ treated group. Decreased mRNA expression of photoreceptors (rhodopsin and melanopsin), steroidogenic genes, androgen receptor, GnRH-I were found in PQ treated group while increased mRNA expression of melatonin receptors (Mel 1a R, Mel 1b R, Mel 1c R) and GnIH were found in PQ treated group. Thus, from the present results it may be concluded that PQ treatment alters the photoperception via altering the expression of photoreceptors and also modulates the HPG axis thereby alters the reproductive functions in Japanese quails.
- A fast paraquat quantitation method in human serum using probe electrospray ionization-tandem mass spectrometry for emergency settings. [Journal Article]
- JPJ Pharmacol Toxicol Methods 2019 Jul 11; :106610
- CONCLUSIONS: As the proposed method is fast and easy to perform, it should be useful in emergency medical settings.
- A weight of evidence approach to investigate potential common mechanisms in pesticide groups to support cumulative risk assessment: A case study with dinitroaniline pesticides. [Journal Article]
- RTRegul Toxicol Pharmacol 2019 Jul 10; :104419
- In 2016, the United States Environmental Protection Agency's (EPA) Office of Pesticide Programs published guidelines for establishing candidate common mechanism groups (CMGs) for cumulative risk asse…
In 2016, the United States Environmental Protection Agency's (EPA) Office of Pesticide Programs published guidelines for establishing candidate common mechanism groups (CMGs) for cumulative risk assessment (CRA) weight-of-evidence-based screenings. A candidate CMG is a group of chemicals that may share similar structure, apical endpoints, and/or mechanistic data that suggest the potential for a common mechanism of toxicity among them. Here, a weight-of-evidence approach is presented to establish candidacy of a CMG for a group of nine dinitroaniline pesticides. This approach involves review of available in vivo toxicity information and literature to determine mode of action, along with analyses of in vitro toxicity data and chemical structure. Despite structural similarity among some dinitroanilines and some shared target organs identified through toxicity observed in in vivo studies, there were no consistencies among groups, suggesting lack of a common mechanism when all analyses are considered together. For example, two structurally similar compounds with thyroid/liver in vivo effects were not found active in any Toxicity Forecaster (ToxCast) in vitro assays. The weight-of-evidence is insufficient to support the testable hypothesis that dinitroanilines could form a CMG, and highlights the importance of establishing a consensus among multiple lines of evidence prior to CRA.
- Hydrological tracers, the herbicide metazachlor and its transformation products in a retention pond during transient flow conditions. [Journal Article]
- ESEnviron Sci Pollut Res Int 2019 Jul 11
- Since decades, surface water bodies have been exposed to pesticides from agriculture. In many places, retention systems are regarded as an important mitigation strategy to lower pesticide pollution. …
Since decades, surface water bodies have been exposed to pesticides from agriculture. In many places, retention systems are regarded as an important mitigation strategy to lower pesticide pollution. Hence, the processes governing the transport of pesticides in and through a retention system have to be understood to achieve sufficient pesticide attenuation. In this study, the temporal dynamics of metazachlor and its transformation products metazachlor-oxalic acid (OA) and -sulphonic acid (ESA) were observed in an agricultural retention pond and hydrologic tracers helped to understand system-inherent processes. Pesticide measurements were carried out for 80 days after their application during transient flow conditions. During a short-term (3 days) experiment, the tracers bromide, uranine and sulphorhodamine B were used to determine hydraulic conditions, residence times and sorption potential. A long-term experiment with sodium naphthionate (2 months) and isotopes (12 months) provided information about inputs via interflow and surface-groundwater interactions. During transient conditions, high concentration pulses of up to 35 μg L-1 metazachlor, 14.7 μg L-1 OA and 22.5 μg L-1 ESA were quantified that enduringly raised solute concentrations in the pond. Mean residence time in the system accounted for approximately 4 h showing first tracer breakthrough after 5 min and last tracer concentrations 72 h after injection. While input via interflow was confirmed, no evidence for surface-groundwater interaction was found. Different tracers illustrated potentials for sorption and photolytic degradation inside the system. This study shows that high-resolution sampling is essential to obtain robust results about retention efficiency and that hydrological tracers may be used to determine the governing processes.
- Fluorometric atrazine assay based on the use of nitrogen-doped graphene quantum dots and on inhibition of the activity of tyrosinase. [Journal Article]
- MAMikrochim Acta 2019 Jul 11; 186(8):527
- A fluorometric assay is described for the determination of the herbicide atrazine. The assay is based on the use of tyrosinase and fluorescent nitrogen-doped graphene quantum dots (N-GQDs). The N-GQD…
A fluorometric assay is described for the determination of the herbicide atrazine. The assay is based on the use of tyrosinase and fluorescent nitrogen-doped graphene quantum dots (N-GQDs). The N-GQDs were synthesized via one-pot hydrothermal reaction starting from citric acid and ammonia. Their fluorescence excitation and emission maxima are at 355 and 435 nm, and the quantum yield is 18%. Tyrosinase catalyzes the oxidation of dopamine to form dopaquinone which reduces the fluorescence of the N-GQDs through a dynamic quenching process. On addition of atrazine, the catalytic activity of tyrosinase is inhibited. This leads to less formation of dopaquinone and less reduction of fluorescence. The assay has a linear response in the 2.5-100 ng·mL-1 atrazine concentration range, and the detection limit is 1.2 ng·mL-1. The assay was applied to the determination of atrazine in spiked environmental water samples. Graphical abstract Schematic presentation of the fluorometric assay of atrazine detection based on tyrosinase-induced fluorescence (FL) quenching effect on the nitrogen-doped graphene quantum dots (N-GQDs) and inhibitory effect of atrazine on tyrosinase.
- Removal of 2,4-Dichlorophenoxyacetic acid from water and organic by-product minimization by catalytic ozonation. [Journal Article]
- JEJ Environ Health Sci Eng 2019; 17(1):85-95
- CONCLUSIONS: In uncatalysed ozonation degradation of 2,4-DCPA acid improved with the increase in hydroxide ion concentration. Ozonation in presence of 7:3 Fe:Ni (Co-ppt) catalyst resulted in highest activity for dechlorination, TOC removal and Org-BP minimization, thus improving the quality of contaminated water.
- Alterations in Life-History Associated With Non-target-site Herbicide Resistance in Alopecurus myosuroides. [Journal Article]
- FPFront Plant Sci 2019; 10:837
- The evolution of resistance to herbicides is a classic example of rapid contemporary adaptation in the face of a novel environmental stress. Evolutionary theory predicts that selection for resistance…
The evolution of resistance to herbicides is a classic example of rapid contemporary adaptation in the face of a novel environmental stress. Evolutionary theory predicts that selection for resistance will be accompanied by fitness trade-offs in environments where the stress is absent. Alopecurus myosuroides, an autumn-germinating grass weed of cereal crops in North-West Europe, has evolved resistance to seven herbicide modes-of-action, making this an ideal species to examine the presence and magnitudes of such fitness costs. Here, we use two contrasting A. myosuroides phenotypes derived from a common genetic background, one with enhanced metabolism resistance to a commercial formulation of the sulfonylurea (ALS) actives mesosulfuron and iodosulfuron, and the other with susceptibility to these actives (S). Comparisons of plant establishment, growth, and reproductive potential were made under conditions of intraspecific competition, interspecific competition with wheat, and over a gradient of nitrogen deprivation. Herbicide dose response assays confirmed that the two lines had contrasting resistance phenotypes, with a 20-fold difference in resistance between them. Pleiotropic effects of resistance were observed during plant development, with R plants having a greater intraspecific competitive effect and longer tiller lengths than S plants during vegetative growth, but with S plants allocating proportionally more biomass to reproductive tissues during flowering. Direct evidence of a reproductive cost of resistance was evident in the nitrogen deprivation experiment with R plants producing 27% fewer seed heads per plant, and a corresponding 23% reduction in total seed head length. However, these direct effects of resistance on fecundity were not consistent across experiments. Our results demonstrate that a resistance phenotype based on enhanced herbicide metabolism has pleiotropic impacts on plant growth, development and resource partitioning but does not support the hypothesis that resistance is associated with a consistent reproductive fitness cost in this species. Given the continued difficulties associated with unequivocally detecting costs of herbicide resistance, we advocate future studies that adopt classical evolutionary quantitative genetics approaches to determine genetic correlations between resistance and fitness-related plant life history traits.
- Glyphosate-based herbicides at low doses affect canonical pathways in estrogen positive and negative breast cancer cell lines. [Journal Article]
- PlosPLoS One 2019; 14(7):e0219610
- Glyphosate is a broad-spectrum herbicide that is used worldwide. It represents a potential harm to surface water, and when commercially mixed with surfactants, its uptake is greatly magnified. The mo…
Glyphosate is a broad-spectrum herbicide that is used worldwide. It represents a potential harm to surface water, and when commercially mixed with surfactants, its uptake is greatly magnified. The most well-known glyphosate-based product is Roundup. This herbicide is potentially an endocrine disruptor and many studies have shown the cytotoxicity potential of glyphosate-based herbicides. In breast cancer (BC) cell lines it has been demonstrated that glyphosate can induce cellular proliferation via estrogen receptors. Therefore, we aimed to identify gene expression changes in ER+ and ER- BC cell lines treated with Roundup and AMPA, to address changes in canonical pathways that would be related or not with the ER pathway, which we believe could interfere with cell proliferation. Using the Human Transcriptome Arrays 2.0, we identified gene expression changes in MCF-7 and MDA-MB-468 exposed to low concentrations and short exposure time to Roundup Original and AMPA. The results showed that at low concentration (0.05% Roundup) and short exposure (48h), both cell lines suffered deregulation of 11 canonical pathways, the most important being cell cycle and DNA damage repair pathways. Enrichment analysis showed similar results, except that MDA-MB-468 altered mainly metabolic processes. In contrast, 48h 10mM AMPA showed fewer differentially expressed genes, but also mainly related with metabolic processes. Our findings suggest that Roundup affects survival due to cell cycle deregulation and metabolism changes that may alter mitochondrial oxygen consumption, increase ROS levels, induce hypoxia, damage DNA repair, cause mutation accumulation and ultimately cell death. To our knowledge, this is the first study to analyze the effects of Roundup and AMPA on gene expression in triple negative BC cells. Therefore, we conclude that both compounds can cause cellular damage at low doses in a relatively short period of time in these two models, mainly affecting cell cycle and DNA repair.
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- Optimization and Characterization of Palm Oil-based Nanoemulsion Loaded with Parthenium hysterophorus Crude Extract for Natural Herbicide Formulation. [Journal Article]
- JOJ Oleo Sci 2019 Jul 10
- The present study revealed the optimization of nanoemulsion containing palm oil derivatives and Parthenium hysterophorus L. crude extract (PHCE) as pre-emergence herbicide formulation against Diodia …
The present study revealed the optimization of nanoemulsion containing palm oil derivatives and Parthenium hysterophorus L. crude extract (PHCE) as pre-emergence herbicide formulation against Diodia ocimifolia. The nanoemulsion formulation was prepared by high energy emulsification method, and it was optimized by mixture experimental design (MED). From the optimization process, analysis of variance (ANOVA) showed a fit quadratic polynomial model with an optimal formulation composition containing 30.91% of palm kernel oil ester (PKOE), 28.48% of mixed surfactants (Tensiofix and Tween 80, 8:2), 28.32% of water and 12.29% of PHCE. The reading of both experimental and predicted particle size in the verification experiment were acceptable with a residual standard error (RSE) was less than 2%. Under the optimal condition, the smallest particle size obtained was 140.10 nm, and the particle was shown by morphology analysis to be spherical and demonstrated good stability (no phase separation) under centrifugation and different storage conditions (25 ± 5°C and 45°C). Nanoemulsion stored for 60 days exhibits monodisperse emulsion with a slight increase of particle size. The increase in particle size over time might have contributed by Ostwald ripening phenomenon which is shown by a linear graph from Ostwald ripening rate analysis. In the in vitro germination test, P. hysterophorus nanoemulsion (PHNE) was shown to cause total inhibition of D. ocimifolia seed at lower concentration (5 g L-1) as compared to PHCE (10 g L-1). The finding of the research could potentially serve as a platform for the development of palm oil based formulation containing plant crude extract for green weed management.