多溴二苯醚类化合物干扰人雌激素受体alpha活性机理的理论研究

基于分子对接方法探讨了多溴二苯醚(PBDEs)类化合物与人雌激素受体α亚型间的分子作用机理.对多溴二苯醚类化合物是否具有拟雌激素功能的研究得出:可通过对接打分值和化合物结构特征来推测PBDEs母体化合物是否具有拟雌激素活性;对HO-PBDEs,与氨基酸残基GLU53和/或ARG394形成氢键可能是影响其拟雌激素活性的重要因素;对MeO-PBDEs,疏水MeO-位于结合腔的疏水中部有利于拟雌激素活性.从结构及构象分析得出,邻位疏水基(Br-、MeO-)有利于PBDEs类化合物的拟雌激素活性.同时对多溴二苯醚类化合物是否具有抗雌激素功能的结合特征研究发现,表现出抗雌激素活性的部分PBDEs类化合物伸进通常被雌激素受体拮抗剂雷洛昔芬和4-羟基它莫西芬的烷基胺侧链占据的通道,而大多数未表现出抗雌激素活性的PBDEs类化合物的结合模式类似雌激素受体激动剂17β-雌二醇,位于结合腔,没有伸进通道.本研究从化合物结构及化合物在受体内结合的构象特征上解释化合物活性不同的原因,以期能够利用构象分析得到的结果进行筛选.     

异味阈值与分子结构特征关系的研究进展

异味阈值和分子结构间的关系,受到阈值准确识别和嗅觉产生机制研究的制约,是一个非常复杂的问题.本文简要介绍了多元线性回归、拓扑指数、神经网络和分子生物学等几种研究异味阈值和分子结构关系的方法,探讨了目前存在的问题以及未来的发展趋势.     

The Dechlorination of H6CDD,OCDD and OCDF on an Alumina support: Elucidation of the isomer pattern by multi linear regression and thermodynamic data

The dechlorination of OCDD, OCDF and 1,2,3,4,7,8‐H₆CDD is studies on an alumina support impregnated with activated carbon, copper chloride and potassium chloride. There is a high correlation between the isomer pattern found after dechlorination and molecular structure properties. We also found a substantial correlation between the isomer pattern and the Gibbs free energy of formation of the individual isomers. This suggests a thermodynamically controlled process.     

林木外生菌根真菌彩色豆马勃巢式PCR检测

为探讨林木外生菌根真菌的分子检测方法,利用真菌通用引物ITS1-F/ITS4-B扩增了外生菌根真菌彩色豆马勃的核糖体DNA内转录间隔区并进行了序列测定.通过序列比较,设计了一对彩色豆马勃特异性引物PtF/PtR.利用该对特异性引物与ITS1-F/ITS4-B组合进行巢式PCR,能从供试的彩色豆马勃10个菌株中特异性地扩增出1条347 bp的条带,而供试的其他6个参比菌株未出现扩增产物.经分析,该巢式PCR检测技术的灵敏度可达到10 fg的DNA,是常规PCR检测的1 000倍.利用该技术从马尾松苗木菌根中检测到目的外生菌根真菌.这表明采用本研究设计的特异性引物,利用巢式PCR技术可以灵敏、准确地从林木外生菌根中检测出彩色豆马勃.     

采用筛板塔吹脱模拟处理四氯乙烯污染地下水

利用自主设计的筛板塔装置模拟吹脱四氯乙烯(PCE)污染废水,综合考察了影响吹脱的各因素(气液体积比、初始浓度和筛板数等),同时对吹脱工艺条件进行了优化,并建立了吹脱模型.研究表明:25.68mg/L PCE废水经吹脱后出水浓度降至0.62mg/L,去除率可达97.59%;气液比对废水的吹脱效果影响很大, 且最佳气液比在200左右;PCE初始浓度对去除率的影响并不明显;采用4层塔板时PCE去除效果较好;实验数据很好地遵从一级衰变模型;吨水吹脱成本约为0.31元,可作为后续生化处理的预处理工艺.     

Nonlinear molecular based modeling of the flash point for application in inherently safer design

New chemical process design strategies utilizing computer-aided molecular design (CAMD) can provide significant improvements in process safety by designing chemicals with required target properties and the substitution of safer chemicals. An important aspect of this methodology concerns the prediction of properties given the molecular structure. This study utilizes one such emerging method for prediction of a hazardous property, flash point (FP), which is in the center of attention in safety studies. Using such a reliable data set comprising 1651 organic and inorganic chemicals, from 79 diverse material classes, and robust dynamic binary particle swarm optimization for the feature selection step resulted in the most efficient molecular features of the FP investigations. Apart from the simple yet precise five-parameter multivariate model, the FP nonlinear behavior was thoroughly investigated by a novel hybrid of particle swarm optimization and support vector regression. Besides, 195 missing experimental FPs of the DIPPR data set are predicted via the presented procedure.     

沉积有机质分子地球化学应用于古气候古环境研究

自从上世纪八十年代以来,沉积有机质分子地球化学在古气候古环境研究中发挥了其它学科不可替代的作用。与传统的第四纪地质地球化学研究方法相比,分子有机地球化学在古生态系统恢复与古生产率评估、古大气二氧化碳分压与古温度确定等领域提供了更为精细的信息。文章主要总结与评述了沉积有机质分子及其碳／氢同位素地球化学技术近三十年来在上述领域的主要进展。     

Preparation of a permanent magnetic hypercrosslinked resin and assessment of its ability to remove organic micropollutants from drinking water

A rapid and effective method based on a novel permanent magnetic hypercrosslinked resin W150 was proposed for the removal of organic micropollutants in drinking water. W150 was prepared by suspension and post-crosslinking reaction and found to possess a high specific surface area of 1149.7 m²·g^-1, a small particle size of 50 μm to 100 μm, and a saturation magnetization as high as 8 emu·g^-1. W150 was used to eliminate nitrofurazone (NFZ) and oxytetracycline (OTC) from drinking water compared with commercial adsorbents XAD-4 and F400D. The adsorption kinetics of NFZ and OTC onto the three adsorbents well fitted the pseudo-second-order equation (r>0.972), and the adsorption isotherms were all well described by the Freundlich equation (r>0.851). Results showed that the reduction in adsorbent size and the enlargement in sorbent pores both accelerated adsorption. Moreover, the effect of particle size on adsorption was more significant than that of pore width. Given that the smallest particle size and the highest specific surface area were possessed by W150, it had the fastest adsorption kinetics and largest adsorption capacity for NFZ (180 mg·g^-1) and OTC (200 mg·g^-1). For the adsorbents with dominant micropores, the sorption of large-sized adsorbates decreased because of the inaccessible micropores. The solution pH and ionic strength also influenced adsorption.     

官能团和湿度对活性炭吸附二氯甲烷影响的分子模拟

利用分子模拟软件构建狭缝孔模型,通过调节官能团的种类、含量及湿度,了解在不同情况下活性炭吸附二氯甲烷时应选择的结构.结果表明,在1.0 nm的孔中加入适当数量的羰基、羟基或羧基,在低压下都有利于二氯甲烷的吸附,其中,羧基的吸附效果最好.在二氯甲烷分压为1 Pa条件下,孔径为1.0 nm、羧基含量为6.25%的活性炭和孔径为1.0 nm、羰基含量为3.13%的活性炭,其二氯甲烷的吸附量受湿度的影响较小,而其他吸附剂的吸附量都随湿度的增加而降低.     

Biochemical and Genetic Characterization of an Extracellular Poly(3-Hydroxybutyrate) Depolymerase from Acidovorax Sp. Strain TP4

To determine the properties of enzymes from bacteria that degrade polypropiolactone (PPL), we isolated 13 PPL-degrading bacteria from pond water, river water, and soil. Nine of these strains were identified as Acidovorax sp., three as Variovorax paradoxus, and one as Sphingomonas paucimobilis. All the isolates also degraded poly(3-hydroxybutyrate) (PHB). A PPL-degrading enzyme was purified to electrophoretical homogeneity from one of these bacteria, designated Acidovorax sp. TP4. The purified enzyme also degraded PHB. The molecular weight of the enzyme was estimated as about 50,000. The enzyme activity was inhibited by diisopropylfluorophosphate, dithiothreitol, and Triton X-100. The structural gene of the depolymerase was cloned in Escherichia coli. The nucleotide sequence of the cloned DNA fragment contained an open reading frame (1476 bp) specifying a protein with a deduced molecular weight of 50,961 (491 amino acids). The deduced overall sequence was very similar to that of a PHB depolymerase of Comamonas acidovorans YM1609. From these results it was concluded that the isolated PPL-degrading enzyme belongs to the class of PHB depolymerases. A conserved amino acid sequence, Gly-X₁-Ser-X₂-Gly (lipase box), was found at the N-terminal side of the amino acid sequence. Site-directed mutagenesis of the TP4 enzyme confirmed that ²⁰Ser in the lipase box was essential for the enzyme activity. This is the first report of the isolation a PHB depolymerase from Acidovorax.