New insights into the characterization of the binding of tetracycline analogues with lysozyme: a biophysical study

Tetracycline (TC), chlortetracycline (CTC) and oxytetracycline (OTC) are the most common members of the widely used veterinary drug tetracyclines, the residue of which in the environment can enter human body, being potentially harmful. Lysozyme is a monomeric protein widely distributed in the nature including human beings, having many physiological and pharmaceutical functions. The aim of this study was to examine the interaction of lysozyme with the three tetracyclines (TC, CTC and OTC) through spectroscopic and molecular modeling methods. The experimental results revealed that all the three tetracyclines (TCs) can interact with lysozyme with one binding site to form TCs-lysozyme complex, mainly through electrostatic forces with the affinity order: CTC > TC > OTC. The binding of TCs can cause conformational and some microenvironmental changes of lysozyme. Furthermore, molecular docking was applied to define the specific binding sites, the results of which show that all the three TCs can bind into lysozyme cleft and interact with the key active-site residues Glu 35 or Asp 52, resulting in competitive inhibition of lysozyme activity. The accurate and full basic data in the work is beneficial to clarifying the binding mechanism of TCs with lysozyme in vivo.     

Evaluation of antimicrobial agents for veterinary use in the ecotoxicity test using microalgae

The influence of antimicrobial agents approved as veterinary drugs in Japan on the growth of green algae, Selenastrum capricornutum and Chlorella vulgaris, was studied in accordance with the OECD guidelines for testing chemicals. Among the agents tested, growth inhibitory activity was very varied, i.e. erythromycin showed the strongest activity (EC₅₀, 50% effective concentration, =0.037 mg/l), sulfa drugs had activity to some extent (EC₅₀s of sulfamethoxazole, sulfadiazine, and sulfadimethoxine were 1.5, 2.2, and 2.3 mg/l, respectively), but ampicillin and cefazolin did not inhibit growth (EC₅₀s > 1000 mg/l). We also investigated synergistic effect of combining sulfa drugs with trimethoprim or pyrimethamine, which are commonly used as a combined drug. By adding trimethoprim, the growth inhibitory activity of sulfamethoxazole and sulfadiazine was significantly enhanced. Growth inhibition by sulfa drugs was reduced by the addition of folic acid, indicating that they inhibit folate synthesis in green algae.     

Investigation on the interaction between triclosan and bovine serum albumin by spectroscopic methods

Abstract

Multi-spectroscopic and molecular docking methods were used to study the interaction between triclosan (TCS) and bovine serum albumin (BSA). The results indicated that the fluorescence quenching of BSA by TCS was due to the formation of TCS–BSA complex through static quenching. This result was also demonstrated by time-resolved fluorescence experiment. The binding constants and number of binding sites between TCS and BSA were 1.30?×?10⁵ M^?1 and 1.17 at 298?K, respectively. The thermodynamic parameters were studied in detail which suggested that hydrophobic forces and hydrogen bond played major roles in the TCS–BSA interaction. Moreover, the site marker competitive experiments and docking studies revealed that TCS could bind BSA into site I in subdomain IIA. All the results of UV–vis spectrophotometry, circular dichroism spectroscopy and synchronous fluorescence spectroscopy showed that interaction between TCS and BSA induced conformation changes of BSA.     

Use of whole-body and subcellular Cu residues of Lumbriculus variegatus to predict waterborne Cu toxicity to both L. variegatus and Chironomus riparius in fresh water

We tested the use of whole-body and subcellular Cu residues (biologically-active (BAM) and inactive compartments (BIM)), of the oligochaete Lumbriculus variegatus to predict Cu toxicity in fresh water. The critical whole-body residue associated with 50% mortality (CBR₅₀) was constant (38.2-55.6 μg g⁻¹ fresh wt.) across water hardness (38-117 mg L⁻¹ as CaCO₃) and exposure times during the chronic exposure. The critical subcellular residue (CSR₅₀) in metal-rich granules (part of BIM) associated with 50% mortality was approximately 5 μg g⁻¹ fresh wt., indicating that Cu bioavailability is correlated with toxicity:subcellular residue is a better predictor of Cu toxicity than whole-body residue. There was a strong correlation between the whole-body residue of L. variegatus (biomonitor) and survival of Chironomus riparius (relatively sensitive species) in a hard water Cu co-exposure. The CBR₅₀ in L. variegatus for predicting mortality of C. riparius was 29.1-45.7 μg g⁻¹ fresh wt., which was consistent within the experimental period; therefore use of Cu residue in an accumulator species to predict bioavailability of Cu to a sensitive species is a promising approach.     

Study on the mechanism of action between dimethyl phthalate and herring sperm DNA at molecular level

Dimethyl phthalate (DMP), a typical phthalic acid ester, is widespread in the environment and causes extensive concern due to its adverse effects on human health. To understand the genotoxicity of DMP at molecular level, the toxic interaction of DMP with herring sperm (hs) deoxyribonucleic acid (DNA; hs-DNA) was investigated in vitro under simulated physiological conditions using multi-spectroscopic techniques and a molecular modeling method. The results of Ultraviolet-Visible absorption spectroscopy, fluorescence emission spectroscopy, and circular dichroism spectra indicated that DMP interacts with hs-DNA in a groove-binding mode that changes the double helical structure of DNA. The binding constant and the number of binding sites calculated from the fluorescence quenching data were 565.718 L mol^?1 and 0.7872, respectively. A molecular modeling study revealed that DMP tends to bind with DNA in the A-T-rich regions of minor groove and that hydrogen bonding and van der Waals forces play main roles in the interaction. This research can help to elucidate the mechanism of DMP toxicity in vivo.     

硫酸锰废渣的浸出毒性及处理研究

研究了硫酸锰废渣的主要金属元素组成及浸出毒性,并采用锰渣加石灰混合的方法进行无害化处理,研究结果表明,硫酸锰废渣浸出液中Mn、Cd超标,锰渣加石灰混合处理的方法能有效降低废渣的浸出毒性,锰渣与石灰的重量比为25:2最佳.     

硫酸锰废渣的浸出毒性及处理研究

研究了硫酸锰废渣的主要金属元素组成及浸出毒性,并采用锰渣加石灰混合的方法进行无害化处理,研究结果表明,硫酸锰废渣浸出液中Mn、Cd超标,锰渣加石灰混合处理的方法能有效降低废渣的浸出毒性,锰渣与石灰的重量比为25：2最佳.     

Use of molecular and In Silico bioinformatic tools to investigate pesticide binding to insect (Lepidoptera) phenoloxidases (PO): Insights to toxicological aspects

In the present work, the promising bioinformatic tools, based on structure–affinity analysis, allowed to screen several pesticides supposed to bind to the insect immune Phenoloxidases (PO). First, the binding of aminoparathion, a reference compound, to the PO was structurally (3D) validated in accordance with previous reports. Second, using the same docking conditions, a range of pesticides was checked for their binding ability to the crystal 3D structure (PDB 3HSS) of the insect Manduca sexta (Lepidoptera) PO. The obtained data showed that many of the tested pesticides were able to bind, in silico, to M. sexta PO. The combination of in vitro (chemical and biochemical) and in silico (automated docking) approaches was found advantageous to elucidate the behavior of phenolic pesticides as substrate-analogues when binding to the active site of insect POs. Our findings emphasize new ecotoxicological aspects of pesticide residues in the agro-chemical and environmental circles.     

硫酸锰废渣浸出毒性及淋溶特性研究

长沙市兴镇13家硫酸锰厂的生产废渣使当地的生态环境造受到了严重破坏。本文在废渣浸出毒性实验、渣柱淋滤实验以及废渣的全分析基础上,全面地研究了废渣的组成、浸出毒性大小以及在当地酸沉降条件下的淋滤特征,为其安全处置提供了理论基础。研究证明,废渣中重金属种类多、含量高,尤其是锰,高达138800mg/kg。渣的浸出毒性虽未达到国家规定的危险废物鉴别标准,但远超过了《污水综合排放标准》,其衰减可用负指数方程来描述。在酸雨淋溶下,渣中的锰离子会在短时期内大量释放后,维持在一相对较低水平长期释放,对环境威胁巨大。     

Correction to: Characterization of a fatty acid-binding protein from the Pacific oyster (Crassostrea gigas): pharmaceutical and toxicological implications

Environmental Science and Pollution Research - A Correction to this paper has been published: https://doi.org/10.1007/s11356-021-13135-x     

Interaction of diuron to human serum albumin: Insights from spectroscopic and molecular docking studies

This investigation was undertaken to determine the interaction of diuron with human serum albumin (HSA) was studied by monitoring the spectral behavior of diuron-HSA system. The fluorescence of HSA at 340 nm excited at 230 nm was obviously quenched by diuron due to dynamic collision and the quenching constant was of the order of 10⁴ L mol^?1 at 310 K. However, no fluorescence quenching was observed when excited at 280 nm. Thermodynamic investigations revealed that the combination between diuron and HSA was entropy driven by predominantly hydrophobic interactions. The binding of diuron induced the drastic reduction in α-helix conformation and the significant enhancement in β-turn conformation of HSA. In addition, both sites marker competition study and molecular modeling simulation evidenced the binding of diuron to HSA primarily took place in subdomain IIIA (Sudlow's site II).     

Assessing the toxicity of sodium chloride to the glochidia of freshwater mussels: implications for salinization of surface waters

Chloride concentrations in surface waters have increased significantly, a rise attributed to road salt use. In Canada, this may be a concern for endangered freshwater mussels, many with ranges limited to southern Ontario, Canada’s most road-dense region. The acute toxicity of NaCl was determined for glochidia, the mussel’s larval stage. The 24 h EC50s of four (including two Canadian endangered) species ranged from 113-1430 mg Cl L⁻¹ (reconstituted water, 100 mg CaCO₃ L⁻¹). To determine how mussels would respond to a chloride pulse, natural river water (hardness 278-322 mg CaCO₃ L⁻¹) was augmented with salt. Lampsilis fasciola glochidia were significantly less sensitive to salt in natural water (EC50s 1265-1559 mg Cl L⁻¹) than in reconstituted water (EC50 285 mg L⁻¹). Chloride data from mussel habitats revealed chloride reaches levels acutely toxic to glochidia (1300 mg L⁻¹). The increased salinization of freshwater could negatively impact freshwater mussels, including numerous species at risk.     

环境暴露致秀丽线虫衰老毒性及相关作用机制研究进展

衰老作为一个重要的评价终点,目前已经广泛应用于秀丽线虫环境暴露评价以及相关毒理学研究.系统总结了各种金属以及有机污染物暴露所致秀丽线虫衰老毒性;分析了胰岛素信号、应激反应与氧化应激、线粒体呼吸链、金属硫蛋白、金属诱导胁迫响应蛋白NUMR-1和NUMR-2等在环境暴露致秀丽线虫衰老毒性形成中的重要调控功能;指出了代谢变化...     

长江中游网湖沉积物重金属污染特征与生态风险评价

湖北网湖位于长江中游,与长江干流相通,研究其沉积物中重金属分布特征及生态风险评价对长江经济带水质安全和水污染治理具有重要的意义。分析了网湖20个样点0~25 cm深度沉积物中As、Hg、Cu、Zn、Cd、Pb、Cr等7种重金属的质量分数和空间分布特征,利用相关分析和主成分分析探讨了表层沉积物中重金属的来源,并利用地累积指数法、潜在生态风险指数法和一致性沉积物质量基准进行重金属污染评价。结果表明：As、Hg、Cu、Zn、Cd、Pb、Cr等7种重金属的平均质量分数分别为37.5、0.137、108、123、0.283、37.8、108 mg·kg⁻¹。与长江流域其他重要湖泊如巢湖、太湖等相比,网湖沉积物重金属含量处于较高水平。Pearson相关性分析表明,As、Zn、Cd两两之间呈极显著正相关 (p<0.01),这说明其具有同源性,分析主要来自于农业源;Cu和Pb之间也呈极显著正相关 (p<0.01),分析主要来源于交通运输污染源。重金属污染评价结果表明,沉积物整体受到极严重的重金属污染和很强的潜在生态危害,入湖区附近相对较严重,需及时防控和治理。一致性沉积物质量基准评价结果显示,Zn、Cd、Hg和Pb引发生物毒性的概率低于25%,As、Cu和Cr有25%~75%的概率产生有害生物效应。     

A comparison of simulated and observed ozone mixing ratios for the summer of 1998 in Western Europe

This study describes and evaluates the newly developed European scale Eulerian chemistry transport model CHIMERE-continental. The model is designed for seasonal simulations and real time forecasts without the use of super-computers. For the purpose of model evaluation simulated ozone mixing ratios for the period between 1 May 1998 and 30 September 1998 are compared to observational data from 115 European surface sites. In order to facilitate the interpretation of future forecasts a statistic is established to estimate the reliability of a simulated pollution level. Besides this, the comparison is done by means of time series, scatter plots, a spectral analysis and the calculation of RMS-errors and biases of the model results corresponding to each observation site. It turns out that the mean RMS-error of the simulated daily maximum ozone mixing ratio for the sites considered a priori as well suited for a model comparison is about 10 ppb. For the same period but a reduced number of sites observed concentrations of NO₂ and ethene are compared to simulated values. Difficulties encountered with the representativeness of observations when trying to evaluate a mesoscale air pollution model are discussed.     

A biology-based dynamic approach for the reconciliation of acute and chronic toxicity tests: application to Daphnia magna

There is the need to integrate existing toxicity data in a coherent framework for extending their domain of applicability as well as their extrapolation potential. This integration would also reduce time and cost-consuming aspects of these tests and reduce animal usage. In this work, based on data extracted from literature, we have assessed the advantages that a dynamic biology-toxicant fate coupled model for Daphnia magna could provide when assessing toxicity data, in particular, the possibility to obtain from short-term (acute) toxicity test long-term (chronic) toxicity values taking into account the inherent variability of D. magna populations and the multiple sources of data. The results show that this approach overcomes some of the limitations of existing toxicity tests and that the prediction errors are considerably reduced when compared with the factor from 2 to 5 obtained using acute-to-chronic ratios.     

Temperature and salinity effects on the toxicity of common pesticides to the grass shrimp,Palaemonetes pugio

This study investigated the effects of increased temperature and salinity, two potential impacts of global climate change, on the toxicity of two common pesticides to the estuarine grass shrimp, Palaemonetes pugio. Larval and adult grass shrimp were exposed to the fungicide chlorothalonil and the insecticide Scourge® under standard toxicity test conditions, a 10°C increase in temperature, a 10 ppt increase in salinity, and a combined increased temperature and salinity exposure. Toxicity of the fungicide chlorothalonil increased with temperature and salinity. Toxicity of the insecticide Scourge® also increased with temperature; while increased salinity reduced Scourge® toxicity, but only in adult shrimp. These findings suggest that changes in temperature and salinity may alter the toxicity of certain pesticides, and that the nature of the effect will depend on both the organism's life stage and the chemical contaminant. Standard toxicity bioassays may not be predictive of actual pesticide toxicity under variable environmental conditions, and testing under a wider range of exposure conditions could improve the accuracy of chemical risk assessments.     

Simulation of a Hazardous and Noxious Substances (HNS) spill in the marine environment: Lethal and sublethal effects of acrylonitrile to the European seabass

Despite the extensive maritime transportation of Hazardous and Noxious Substances (HNS), there is a current lack of knowledge on the effects posed by HNS spills on the marine biota. Among the HNS identified as priority, acrylonitrile was selected to conduct ecotoxicological assays. We assessed the acute and subletal effects of acrylonitrile in seabass, followed by a recovery phase to simulate the conditions of a spill incident. The work aimed at testing a broad range of biological responses induced by acrylonitrile. Sublethal exposure to the highest two doses increased the fish mortality rate (8.3% and 25% mortality in 0.75 and 2 mg L⁻¹ acrylonitrile concentrations), whereas no mortality were observed in control and 0.15 mg L⁻¹ treatments. Additionally, important alterations at sub-individual level were observed. Acrylonitrile significantly induced the activities of Catalase– CAT and Glutathione S-Transferase – GST; and the levels of DNA damage were significantly increased. Conversely, Superoxide Dismutase– SOD – activity was found to be significantly inhibited and no effects were found on Lipid Peroxidation– LPO and ethoxyresorufin O-deethylase – EROD – activity. Following a 7 d recovery period, the levels of CAT, GST and EROD fell to levels at or below those in the control. In the 2 mg L⁻¹ group, SOD remained at the levels found during exposure phase. This study has gathered essential information on the acute and subletal toxicity of acrylonitrile to seabass. It also demonstrated that 7 d recovery allowed a return of most endpoints to background levels. These data will be useful to assist relevant bodies in preparedness and response to HNS spills.     

Growth,photosynthesis and removal responses of the cyanobacteria Chroococcus sp. to malathion and malaoxon

Abstract

Malathion is an organophosphorus pesticide widely used in agricultural crops, despite its toxicity. In addition, malaoxon occurs by oxidation of malathion being more toxic. The toxic effects of malathion and malaoxon in humans include hepatoxicity, breast cancer, genetic damage and endocrine disruption. The aim of this study involved assessing the effect of malathion commercial grade on Chroococcus sp., and its potential as an alternative to the removal of this pesticide and its transformation product such as malaoxon. We evaluated the effect of malathion at different concentrations (1, 25, 50, 75 and 100?ppm) on the biomass of the cyanobacteria Chroococcus sp. grown in medium BG-11; also, we analyse its ability to degrade both malathion and malaoxon into a temperature of 28?±?2?°C and at pH 6. The results showed that 50?ppm of malathion the cyanobacteria Chroococcus sp. reached the highest removal efficiency of malathion and malaoxon (69 and 65%, respectively); also, the growth rate of Chroococcus sp. increased without inhibiting the production of chlorophyll “a”, this can be explained by the hormesis phenomenon. Therefore, we consider that the cyanobacteria Chroococcus sp. may be a good candidate for bioremediation of aquatic systems contaminated with organophosphorus pesticides such as malathion and its transformation product such as malaoxon.     

A comparison of mixture toxicity assessment: examining the chronic toxicity of atrazine, permethrin and chlorothalonil in mixtures to Ceriodaphnia cf. dubia

Pesticides predominantly occur in aquatic ecosystems as mixtures of varying complexity, yet relatively few studies have examined the toxicity of pesticide mixtures. Atrazine, chlorothalonil and permethrin are widely used pesticides that have different modes of action. This study examined the chronic toxicities (7-d reproductive impairment) of these pesticides in binary and ternary mixtures to the freshwater cladoceran Ceriodaphnia cf. dubia. The toxicity of the mixtures was compared to that predicted by the independent action (IA) model for mixtures, as this is the most appropriate model for chemicals with different modes of action. Following this they were compared to the toxicity predicted by the concentration addition (CA) model for mixtures. According to the IA model, the toxicity of the chlorothalonil plus atrazine mixture conformed to antagonism, while that of chlorothalonil and permethrin conformed to synergism. The toxicity of the atrazine and permethrin mixture as well as the ternary mixture conformed to IA implying there was either no interaction between the components of these mixtures and/or in the case of the ternary mixture the interactions cancelled each other out to result in IA. The synergistic and antagonistic mixtures deviated from IA by factors greater than 3 and less than 2.5, respectively. When the toxicity of the mixtures was compared to the predictions of the CA model, the binary mixture of chlorothalonil plus atrazine, permethrin plus atrazine and the ternary mixture all conformed to antagonism, while the binary mixture of chlorothalonil plus permethrin conformed to CA. Using the CA model provided estimates of mixture toxicity that did not markedly underestimate the measured toxicity, unlike the IA model, and therefore the CA model is the most suitable to use in ecological risk assessments of these pesticides.