超高效液相色谱⁃四极杆⁃飞行时间质谱对含PET食品接触材料中可迁移非挥发性物质的筛查研究

采用超高效液相色谱⁃四极杆⁃飞行时间高分辨质谱（UPLC⁃Q⁃TOF）对4类不同类型的含聚对苯二甲酸乙二醇酯（PET）材质的食品接触材料在4 %乙酸和50 %乙醇模拟物中的迁移出的非挥发性未知物进行筛查解析。结果表明，产品在4 %乙酸模拟物的迁移风险远小于50 %乙醇模拟物，主要迁移物质为聚合单体形成的寡聚物，抗氧剂、润滑剂、胶黏剂等加工助剂以及生产加工、迁移过程中形成的非有意添加物（NIAS）物质；纯PET材质的产品迁移物质较少，多层复合材料迁移物质较多。复合材质的产品中，PET材质可能在生产时添加了己二酸、癸二酸、新戊二醇等物质，进行了改性处理；此外，部分迁移物质会与模拟物中的乙醇发生反应，生成新的NIAS物质。     

High-Throughput Screening for Phase-Change Memory Materials

Phase change memory (PCM) is an emerging non-volatile data storage technology concerned by the semiconductor industry. To improve the performances, previous efforts have mainly focused on partially replacing or doping elements in the flagship Ge-Sb-Te (GST) alloy based on experimental “trial-and-error” methods. Here, the current largest scale PCM materials searching is reported, starting with 124 515 candidate materials, using a rational high-throughput screening strategy consisting of criteria related to PCM characteristics. In the results, there are 158 candidates screened for PCM materials, of which ≈68% are not employed. By further analyses, including cohesive energy, bond angle analyses, and Born effective charge, there are 52 materials with properties similar to the GST system, including Ge₂Bi₂Te₅, GeAs₄Te₇, GeAs₂Te₄, so on and other candidates that have not been reported, such as TlBiTe₂, TlSbTe₂, CdPb₃Se₄, etc. Compared with GST, materials with close cohesive energy include AgBiTe₂, TlSbTe₂, As₂Te₃, TlBiTe₂, etc., indicating possible low power consumption. Through further melt-quenching molecular dynamic calculation and structural/electronic analyses, Ge₂Bi₂Te₅, CdPb₃Se₄, MnBi₂Te₄, and TlBiTe₂ are found suitable for optical/electrical PCM applications, which further verifies the effectiveness of this strategy. The present study will accelerate the exploration and development of advanced PCM materials for current and future big-data applications.     

Identification of Novel Fragments Binding to the PDZ1-2 Domain of PSD-95

Inhibition of PSD-95 has emerged as a promising strategy for the treatment of ischemic stroke, as shown with peptide-based compounds that target the PDZ domains of PSD-95. In contrast, developing potent and drug-like small molecules against the PSD-95 PDZ domains has so far been unsuccessful. Here, we explore the druggability of the PSD-95 PDZ1-2 domain and use fragment screening to investigate if this protein is prone to binding small molecules. We screened 2500 fragments by fluorescence polarization (FP) and validated the hits by surface plasmon resonance (SPR), including an inhibition counter-test, and found four promising fragments. Three ligand efficient fragments were shown by ¹H,¹⁵N HSQC NMR to bind in the small hydrophobic P⁰ pockets of PDZ1-2, and one of them underwent structure-activity relationship (SAR) studies. Overall, we demonstrate that fragment screening can successfully be applied to PDZ1-2 of PSD-95 and disclose novel fragments that can serve as starting points for optimization towards small-molecule PDZ domain inhibitors.     

广西伴生放射性矿开发利用中的放射性水平初步调查

本文围绕广西境内17类矿产资源的开发利用展开调查,并对280家详查企业开发利用中的放射性水平进行了监测分析。结果表明:在原料与产品中,锆石和氧化锆、铅/锌、锗/钛、钒等行业²³⁸U、²²⁶Ra、²³²Th任一核素比活度大于1 000 Bq/kg。在固体废物中,稀土、锆石和氧化锆、铅/锌、锗/钛、锡、钒等行业²³⁸U、²²⁶Ra、²³²Th任一核素比活度大于1 000 Bq/kg。花岗岩企业的废水中总α、总β放射性水平偏高。研究发现,在对矿产开发利用企业开展放射性水平调查时,将γ辐射剂量率现场监测筛选标准下调50 nGy/h,即设定为在固体表面1 m处的γ辐射剂量率超过“当地本底水平”＋100 nGy/h时,可更为保守地避免出现遗漏放射性水平较高企业的情况。     

The alginate fermentation strain Pantoea sp. F16-PCAi-T3P21 and ethanol production

Bio-ethanol production from algae is a promising way to help solve the energy problem. Alginate is a major component of algae, but it cannot be utilized by existing ethanol fermentation microorganisms. In order to improve the utilization rate of brown algae, high alginate fermentation strains should be obtained. In this research, strains for algae fermentation were got from several experiments. The ethanol yield of strain A was the highest, which was 0.095 g/g (ethanol to alginate). The identification of strain A was carried out and it was 99% identical to Pantoea sp. F16-PCAi-T3P21. Fermentation experiments with different substrates were carried out, such as laminaran, mannitol, L. japonica and acid hydrolysate of L. japonica, and the ethanol yield rate of L. japonica acid hydrolysate was the highest, which reached 0.17 g/g ethanol to L. japonica. It showed that strain A can converse alginate to ethanol in a relatively high yield rate, and might be a promising strain with L. japonica as the substrate, we believe more research should be carried out on this strain.     

新疆发酵驼乳中分解植酸盐酵母菌的筛选及鉴定

为发掘和保护新疆牧区传统发酵驼乳中潜在益生酵母菌资源，从新疆伊犁地区不同牧区采集12份传统发酵驼乳样品，通过酵母浸出粉胨葡萄糖（YPD）培养基分离酵母菌，通过富含植酸二钾的培养基初筛及降解植酸盐能力的测定从中筛选可降解植酸盐的酵母菌，通过形态观察、生理生化试验及5.8S rDNA ITS1/ITS4区域序列同源性分析进行菌种鉴定，并测定其耐酸及耐胆盐性能。结果表明，筛选出11株可分解植酸盐的酵母菌，鉴定8株为库德毕赤酵母（Pichia kudriavzevii），2株为白地霉（Geotrichum candidum），1株为乳酸克鲁维酵母（Kluyveromyces lactis），其中库德毕赤酵母菌BJ9-12在模拟胃液和模拟肠液中的存活率分别为87.79%和81.50%，耐酸及耐胆盐性能较好，且培养48 h时分解植酸盐的透明圈直径达到3.45 cm，在发酵食品中具有良好的应用潜力。     

A Strategy for Discovering Heterochiral Bioactive Peptides by Using the OB2nP Library and SPOTs Method

d -Amino acid containing peptides are promising as drug lead compounds because of their expected higher stability in vivo. A heterochiral random peptide library called the one-bead–2ⁿ-peptide (OB2ⁿP) library, which can display 2ⁿ peptide diastereomers per bead, has been developed. Through screening of the OB2ⁿP library and subsequent binding assay among the peptide diastereomers synthesized in parallel by means of the SPOTs method, new heterochiral mimotopes for the anti-β-endorphin monoclonal antibody have been obtained. One mimotope was a new ligand for the μ-opioid receptor. The screening strategy enabled d -amino acid containing drug leads to be obtained efficiently by expanding searchable chemical space without increasing the experimental scale.     

Identification of Phenylpyrazolone Dimers as a New Class of Anti-Trypanosoma cruzi Agents

Chagas disease is becoming a worldwide problem; it is currently estimated that over six million people are infected. The two drugs in current use, benznidazole and nifurtimox, require long treatment regimens, show limited efficacy in the chronic phase of infection, and are known to cause adverse effects. Phenotypic screening of an in-house library led to the identification of 2,2′-methylenebis(5-(4-bromophenyl)-4,4-dimethyl-2,4-dihydro-3H-pyrazol-3-one), a phenyldihydropyrazolone dimer, which shows an in vitro pIC₅₀ value of 5.4 against Trypanosoma cruzi. Initial optimization was done by varying substituents of the phenyl ring, after which attempts were made to replace the phenyl ring. Finally, the linker between the dimer units was varied, ultimately leading to 2,2′-methylenebis(5-(3-bromo-4-methoxyphenyl)-4,4-dimethyl-2,4-dihydro-3H-pyrazol-3-one (NPD-0228) as the most potent analogue. NPD-0228 has an in vitro pIC₅₀ value of 6.4 against intracellular amastigotes of T. cruzi and no apparent toxicity against the human MRC-5 cell line and murine cardiac cells.