Adsorption behavior of 17α-ethynylestradiol onto soils followed by fluorescence spectral deconvolution

In this study, a simple and rapid procedure for monitoring adsorption of 17α-ethynylestradiol (EE2) onto soil samples was developed. The used method is based on a multiwavelength fluorescence spectral deconvolution (FSD) where the emission fluorescence spectrum of a sample is considered as a linear combination of emission spectra, named reference spectra. The combination of the reference spectra allows the restitution of the shape of the emission spectrum of any unknown sample. This approach was applied to follow EE2 adsorption onto four soil samples and is an easy and low cost alternative.Adsorption experimental data showed a good fit with the Hill equation, mathematically equivalent to the Langmuir-Freundlich model assuming that the adsorption is a cooperative process influenced by adsorbate-adsorbate interactions. Molecular modelling studies clearly support the “co-operative adsorption” model, showing that after the adsorption of the first layer of EE2 molecules onto the soil, at least one more layer of EE2 is adsorbed, due to interactions established with the first adsorbed layer. Notwithstanding, packing a third row would imply interactions between two EE2 molecules that differ from the ones verified in the lowest energy structure, which also explains the plateau achieved in the adsorption curve.     

Alteration of acetylcholinesterase activity in Semele solida (MOLLUSCA: SEMELIDAE) as a biochemical response to coastal anthropogenic impact

Acetylcholinesterase (AChE) activity was analyzed as a molecular marker indicative of exposure to organophosphorus pesticide residues in individuals of the endemic clam species Semele solida in selected coastal locations of Chile's VIII Region. AChE activity was assayed in clams from (i) Penco Beach near the mouth of the Andalién River (Concepción Bay), (ii) Lenga Beach, near the mouth of the Lenga Estuary (San Vicente Bay), and (iii) Coliumo Beach, near the mouth of the Coliumo Estuary (Coliumo Bay). We also analyzed variations in protein content of clam hemolymph, and variability in the activity of AChE in relation to the sizes of the individual clams sampled. Collection of the clams was done using routine methods, during the spring of 2005, the period during which the use of pesticides is typically intensified in the surrounding forestry and agriculture. The results showed no significant correlation of AChE activity with either the size of the clam, or with the concentration of proteins in the hemolymph. The lowest AChE activity was observed in clams from mouth of the Andalién River (187.5 ± 34.9 Umin^?1) which was significantly less than that measured in specimens collected near the mouth of the Coliumo Estuary and the mouth of the Lenga Estuary. A very close relation was observed between the degree of anthropogenic inputs, ocean dynamics, and alterations in AChE activity in S. solida. This clam appears to be a useful indicator species, and AChE activity a sensitive marker for the presence of xenobiotics.     

Molecular characterization of root exudates using Fourier transform ion cyclotron resonance mass spectrometry

The release of root exudates (REs) provides an important source of soil organic carbon. This work revealed the molecular composition of REs of different plant species including alfalfa (Medicago sativa L.), bean (Phaseolus vulgaris L.), barley (Hordeum vulgare L.), maize (Zea mays), wheat (Triticum aestivum L.), ryegrass (Lolium perenne L.) and pumpkin (Cucurbita maxima) using electrospray ionization coupled with Fourier transform ion cyclotron resonance mass spectrometry (ESI FT-ICR MS). The combination of positive ion mode (+ESI) and negative ion mode (-ESI) increased the number of the molecules detected by ESI FT-ICR MS, and a total of 8758 molecules were identified across all the samples. In detail, lipids and proteins and unsaturated hydrocarbons were more easily detected in +ESI mode, while aromatic compounds with high O/C were readily ionized in -ESI mode, and only 38% of the total assigned formulas were shared by -ESI and +ESI modes. Multivariate statistical analysis of the formulas indicated that the close related plants species secreted REs with similar molecular components. Moreover, the unsaturation degree and nitrogen content were the two key parameters able to distinguish the similarities and differences of molecular components of REs between plant species. The results provided a feasible analysis method for characterization of the molecular components of REs and for the first time characterized the molecular components of REs of a variety of plant species using ESI FT-ICR MS.     

Metabolites change of Scenedesmus obliquus exerted by AgNPs

With increasing emission of silver nanoparticles (AgNPs) into the environment, it is important to understand the effects of ambient concentration of AgNPs. The biological effects of AgNPs on Scenedesmus obliquus, a ubiquitous freshwater microalgae, was evaluated. AgNPs exerted a minor inhibitory effect at low doses. Non-targeted metabolomic studies were conducted to understand and analyze the effect of AgNPs on algal cells from a molecular perspective. During the 48?hr of exposure to AgNPs, 30 metabolites were identified, of which nine had significant changes compared to the control group. These include d-galactose, sucrose, and d-fructose. These carbohydrates are involved in the synthesis and repair of cell walls. Glycine, an important constituent amino acid of glutathione, increased with AgNP exposure concentration increasing, likely to counteract an increased intracellular oxidative stress. These results provide a new understanding of the toxicity effects and mechanism of AgNPs. These metabolites could be useful biomarkers for future research, employed in the early detection of environmental risk from AgNPs.     

Diverse molecular compositions of dissolved organic matter derived from different composts using ESI FT-ICR MS

Dissolved organic matter (DOM) derived from various composts can promote significant changes of soil properties. However, little is known about the DOM compositions and their similarities and differences at the molecular level. In this study, the molecular compositions of DOM derived from kitchen waste compost (KWC), green waste compost (GWC), manure waste compost (MWC), and sewage sludge compost (SSC) were characterized by electrospray ionization coupled with Fourier transform ion cyclotron resonance mass spectrometry (ESI FT-ICR MS). The molecular formulas were classified into four subcategories: CHO, CHON, CHOS, and CHONS. The KWC, MWC, and SSC DOM represented the highest fraction (35.8%-47.4%) of CHON subcategory, while the GWC DOM represented the highest fraction (68.4%) of CHO subcategory. The GWC DOM was recognized as the nitrogen- and sulfur-deficient compounds that were less saturated, more aromatic, and more oxidized compared with other samples. Further analysis of the oxygen, nitrogen-containing (N-containing), and sulfur-containing (S-containing) functional groups in the four subcategories revealed higher organic molecular complexity. Comparison of the similarities and differences of the four samples revealed 22.8% ubiquitous formulas and 17.4%, 11.1%, 10.7%, and 6.3% unique formulas of GWC, KWC, SSC, and MWC DOM, respectively, suggesting a large proportion of ubiquitous DOM as well as unique, source-specific molecular signatures. The findings presented herein provide new insight into the molecular characterization of DOM derived from various composts and demonstrated the potential role of these different compounds for agricultural utilization.     

Improved direct molecular diagnosis and rapid fetal sexing

Adaptations of the techniques of modern molecular biology to prenatal diagnosis has opened new avenues for the detection of genetic diseases. We have taken advantage of the rapid adhesion of colony forming cells in cultured amniotic fluid samples to develop an improved method for molecular diagnosis. By employing the cell adherence regime sickle cell diagnosis using Mst II can be undertaken directly. In addition, hybridization with a cloned repetitive sequence that is of Y origin and has limited autosomal homology permits rapid fetal sexing in 3 to 4 days without compromising conventional cytogenetic or biochemical analysis. This combination of techniques provides a useful adjunct to convential prenatal genetic diagnosis in the second trimester.     

糖蜜酒精蒸馏废液色素研究

采用凝胶渗透色谱方法测定从甘蔗糖蜜酒精废液中提纯的色素的分子量。通过吸收光谱、原子吸收光谱、氨基酸分析、溶剂析出等方法，确定色素的成分。结果表明，该色素具有三个不同分子量的组分，重均分子量分别为21889、987和439Da。主要有酚类色素、焦糖色素和美拉德色素等3种色素，其质量分数分别为20%、67.7%和12.3%。色素中铁质量分数为0.12%，水解氨基酸质量分数为5.23%。     

Holographic QSAR of selected esters

The HQSAR (Holographic QSAR) method, which has been recently developed, can offer the ability to rapidly and easily generate QSAR models of high statistical quality and predictive value. HQSAR analysis requires selecting values for parameters that specify the size of the hologram that is to be used, and the size and type of fragment substructures that are to be encoded. The color coding is provided by HQSAR to reflect which molecular fragments may be important contributors to the biological activity. In this work, we studied the quantitative structure activity relationship of selected esters using the HQSAR method. A robust HQSAR model with r² (non-cross-validated regression coefficient) of 0.981 and q² (cross-validated regression coefficient) of 0.912, was developed after optimizing the fragment size and the hologram length. The color coding analysis, which has rarely been reported before, was done here to explain the outlier successfully.     

环境微生态研究中的分子生物学新技术

随着分子生物学的发展,可用于环境微生态研究的新方法新手段不断出现.利用这些分子生物学技术,可直接对环境样品的总DNA进行分析,绕开菌株分离和培养瓶颈,可以最大限度地获得相关微生物的遗传信息,全面地分析环境中微生物的多样性.对目前广泛应用于环境微生态研究的分子生物学新技术,包括rDNA基因序列分析、变性梯度凝胶电泳、温度梯度凝胶电泳、单链构象多态性、限制性片段长度多态性、随机扩增多态性DNA、核酸杂交和DNA芯片等技术进行了综述.     

Inhibition of thrombin by functionalized C60 nanoparticles revealed via in vitro assays and in silico studies

The studies on the human toxicity of nanoparticles (NPs) are far behind the rapid development of engineered functionalized NPs. Fullerene has been widely used as drug carrier skeleton due to its reported low risk. However, different from other kinds of NPs, fullerene-based NPs (C₆₀ NPs) have been found to have an anticoagulation effect, although the potential target is still unknown. In the study, both experimental and computational methods were adopted to gain mechanistic insight into the modulation of thrombin activity by nine kinds of C₆₀ NPs with diverse surface chemistry properties. In vitro enzyme activity assays showed that all tested surface-modified C₆₀ NPs exhibited thrombin inhibition ability. Kinetic studies coupled with competitive testing using 3 known inhibitors indicated that six of the C₆₀ NPs, of greater hydrophobicity and hydrogen bond (HB) donor acidity or acceptor basicity, acted as competitive inhibitors of thrombin by directly interacting with the active site of thrombin. A simple quantitative nanostructure-activity relationship model relating the surface substituent properties to the inhibition potential was then established for the six competitive inhibitors. Molecular docking analysis revealed that the intermolecular HB interactions were important for the specific binding of C₆₀ NPs to the active site canyon, while the additional stability provided by the surface groups through van der Waals interaction also play a key role in the thrombin binding affinity of the NPs. Our results suggest that thrombin is a possible target of the surface-functionalized C₆₀ NPs relevant to their anticoagulation effect.