Single-Molecule Observation of Intermediates in Bioorthogonal 2-Cyanobenzothiazole Chemistry

We report a single-molecule mechanistic investigation into 2-cyanobenzothiazole (CBT) chemistry within a protein nanoreactor. When simple thiols reacted reversibly with CBT, the thioimidate monoadduct was approximately 80-fold longer-lived than the tetrahedral bisadduct, with important implications for the design of molecular walkers. Irreversible condensation between CBT derivatives and N-terminal cysteine residues has been established as a biocompatible reaction for site-selective biomolecular labeling and imaging. During the reaction between CBT and aminothiols, we resolved two transient intermediates, the thioimidate and the cyclic precursor of the thiazoline product, and determined the rate constants associated with the stepwise condensation, thereby providing critical information for a variety of applications, including the covalent inhibition of protein targets and dynamic combinatorial chemistry.     

Amorphous polymerization of nitrogen in compressed cupric azide

Metal azides have attracted increasing attention as precursors for synthesizing polymeric nitrogen. In this article, we report the amorphous polymerization of nitrogen by compressing cupric azide. The ab initio molecular dynamics simulations show that crystalline cupric azide transforms into a disordered network composed of singly bonded nitrogen at a hydrostatic pressure of 40 GPa and room temperature. The transformation manifests the formation of a π delocalization along the disordered Cu-N network, thus resulting in a semiconductor–metal transition. The estimated heat of formation of the amorphous polymeric nitrogen system is comparable to conventional high-energy-density materials. The amorphization provides an alternative route to the polymerization of nitrogen under moderate conditions.     

Dynamics of A Single Population Model with Memory Effect and Spatial Heterogeneity

In this paper, a single reaction-diffusion population model with memory effect and the heterogeneity of the environment, equipped with the Neumann boundary, is considered. The global existence of a spatial nonhomogeneous steady state is proved by the method of super and subsolutions, which is linearly stable for relatively small memory-induced diffusion. However, after the memory-induced diffusion rate exceeding a critical value, spatial inhomogeneous periodic solution can be generated through Hopf bifurcation, if the integral of intrinsic growth rate over the domain is negative. Such phenomenon will never happen, if only memory-induced diffusion or spatially heterogeneity is presented, and therefore must be induced by their joint effects. This indicates that the memory-induced diffusion will bring about spatial-temporal patterns in the overall hostile environment. When the integral of intrinsic growth rate over the domain is positive, it turns out that the steady state is still linearly stable. Finally, the possible dynamics of the model is also discussed, if the boundary condition is replaced by Dirichlet condition.

     

电感耦合等离子体质谱（ICP-MS）法测定黄精中15种稀土元素及其指纹图谱绘制

为了准确测定黄精中稀土元素的含量,采用电感耦合等离子体质谱（ICP-MS）法同时测定黄精中15种稀土元素（La、Ce、Pr、Nd、Pm、Sm、Eu、Gd、Tb、Dy、Ho、Er、Tm、Yb、Lu）的含量,进而绘制稀土元素指纹图谱,以稀土元素含量的平均值构建黄精稀土元素标准指纹图谱,作为鉴定黄精中药材的参考依据。黄精样品采用微波消解法处理后,通过在线引入内标溶液,采用ICP-MS法测定15种稀土元素的含量,采用OriginPro 2021绘制稀土元素指纹图谱和进行主成分分析,采用SPSS 26.0进行聚类分析。15种稀土元素的线性关系、重复性、精密度良好,平均加标回收率在97.0%~103.3%,相对标准偏差小于等于1.74%。黄精中Ce、La、Nd含量相对较高,Ce含量为53.02～2004.58 μg/kg,位居第一。聚类分析和主成分分析结果表明,样品聚为2类,同一产地的样品能够较好地聚在一起。黄精药材中15种稀土元素的指纹图谱具有相似的分布形态,具有较强的特征性和一致性,相似度均大于0.950。该方法操作简单,准确可靠,能满足实验分析要求,可为黄精的质量控制和药理研究提供参考;建立的指纹图谱可用于黄精的鉴别。     

Determination of the inhibitory effect of green tea extract on glucose‐6‐phosphate dehydrogenase based on multilayer capillary enzyme microreactor

Natural herbal medicines are an important source of enzyme inhibitors for the discovery of new drugs. A number of natural extracts such as green tea have been used in prevention and treatment of diseases due to their low‐cost, low toxicity and good performance. The present study reports an online assay of the activity and inhibition of the green tea extract of the Glucose 6‐phosphate dehydrogenase (G6PDH) enzyme using multilayer capillary electrophoresis based immobilized enzyme microreactors (CE‐IMERs). The multilayer CE‐IMERs were produced with layer‐by‐layer electrostatic assembly, which can easily enhance the enzyme loading capacity of the microreactor. The activity of the G6PDH enzyme was determined and the enzyme inhibition by the inhibitors from green tea extract was investigated using online assay of the multilayer CE‐IMERs. The Michaelis constant (K_m) of the enzyme, the IC₅₀ and K_i values of the inhibitors were achieved and found to agree with those obtained using offline assays. The results show a competitive inhibition of green tea extract on the G6PDH enzyme. The present study provides an efficient and easy‐to‐operate approach for determining G6PDH enzyme reaction and the inhibition of green tea extract, which may be beneficial in research and the development of natural herbal medicines. Copyright © 2016 John Wiley & Sons, Ltd.     

Building 2D classification models and 3D CoMSIA models on small-molecule inhibitors of both wild-type and T790M/L858R double-mutant EGFR

Molecular Diversity - Epidermal growth factor receptor (EGFR) has received widespread attention because it is an important target for anticancer drug design. Mutations in the EGFR, especially the...     

“三三制”人才培养模式下化学实验教学改革的探索与实践

南京大学国家级化学实验教学示范中心基于"三三制"本科人才培养理念,对化学实验教学进行了改革,完善了"专业学术类"人才培养的实验课程,加强了"交叉复合类"实验课程建设,探索了"就业创业类"人才培养的实验课程及平台建设,取得了显著的建设成效。