Prediction of interaction between small molecule and enzyme using AdaBoost

The knowledge of whether one enzyme can interact with a small molecule is essential for understanding the molecular and cellular functions of organisms. In this paper, we introduce a classifier to predict the small molecule– enzyme interaction, i.e., whether they can interact with each other. Small molecules are represented by their chemical functional groups, and enzymes are represented by their biochemical and physicochemical properties, resulting in a total of 160 features. These features are input into the AdaBoost classifier, which is known to have good generalization ability to predict interaction. As a result, the overall prediction accuracy, tested by tenfold cross-validation and independent sets, is 81.76% and 83.35%, respectively, suggesting that this strategy is effective. In this research, we typically choose interactions between small molecules and enzymes involved in metabolism to ultimately improve further understanding of metabolic pathways. An online predictor developed by this research is available at . Electronic supplementary material The online version of this article (doi:) contains supplementary material, which is available to authorized users.     

Zn or O? An Atomic Level Comparison on Antibacterial Activities of Zinc Oxides

For the first time, the influence of different types of atoms (Zn and O) on the antibacterial activities of nanosized ZnO was quantitatively evaluated with the aid of a 3D‐printing‐manufactured evaluation system. Two different outermost atomic layers were manufactured separately by using an ALD (atomic layer deposition) method. Interestingly, we found that each outermost atomic layer exhibited certain differences against gram‐positive or gram‐negative bacterial species. Zinc atoms as outermost layer (ZnO?Zn) showed a more pronounced antibacterial effect towards gram‐negative E. coli (Escherichia coli), whereas oxygen atoms (ZnO?O) showed a stronger antibacterial activity against gram‐positive S. aureus (Staphylococcus aureus). A possible antibacterial mechanism has been comprehensively discussed from different perspectives, including Zn²⁺ concentrations, oxygen vacancies, photocatalytic activities and the DNA structural characteristics of different bacterial species.     

Differentiating parts of Cinnamomum cassia using LC‐qTOF‐MS in conjunction with principal component analysis

Cinnamon bark (Rou Gui in Chinese), cinnamon twig (Gui Zhi) and shaved cinnamon bark (Gui Sin) have been widely used as spices and in traditional Chinese medicine since ancient times. On‐going issues related to quality and authenticity necessitate the development of analytical methods capable of providing an objective evaluation of samples. In this study, chemical fingerprints of cinnamon bark, cinnamon twigs and shaved cinnamon bark were established using liquid chromatography quadruple time‐of‐flight mass spectrometry in conjunction with principal component analysis (PCA). From 125 samples of cinnamon, we identified the following eight compounds and their the detection ratios: coumarin, cinnamaldehyde, cinnamyl alcohol, cinnamic acid, 2‐hydroxycinnamaldehyde, 2‐hydroxycinnamic acid, 2‐methoxycinnamaldehyde and 4‐methoxycinnamaldehyde. Of these, 4‐methoxycinnamaldehyde presented the largest variations in detection ratio, making up 64.0, 97.4 and 50.0% in cinnamon bark, cinnamon twig, and shaved cinnamon bark, respectively. The quantities of cinnamyl alcohol, coumarin and cinnamaldehyde also varied between the three parts of the plant. Chemical fingerprints of the three cinnamon samples were established using principal component analysis, the results of which indicate that cinnamon bark and shaved cinnamon bark could be easily differentiated, despite a marked similarity in outward appearance. Cinnamon twig was also shown to depart from the other clusters. The proposed method provides a fast and efficient means of identifying cinnamon herbs for quality control purposes. Copyright © 2016 John Wiley & Sons, Ltd.     

Synthesis of Novel N‐Pyridylcantharidinimides by Using High Pressure

The recently described pressure reaction in the presence of trithylamine with subsequent thermal (200°C) cyclization provided 13N‐pyridylcantharidinimides 4a‐4m from aminopyridines and cantharidin in yields of 15–83%. 2‐Amino‐3,5‐dichloropyridine failed to yield 4n .     

Wavefunction and energy of the 1s22sns configuration in a beryllium atom

A new set of trial functions for 1s^22sns configurations in a beryllium atom is suggested. A Mathematica program based on the variational method is developed to calculate the wavefunctions and energies of 1s^22sns （n = 3 - 6） configurations in a beryllium atom. Non-relativistic energy, polarization correction and relativistic correction which include mass correction, one- and two-body Darwin corrections, spin-spin contact interaction and orbit-orbit interaction, are calculated respectively. The results are in good agreement with experimental data.     

Electrospray ionization tandem mass spectrometric characteristics and fragmentation mechanisms of distamycin analogues

The electrospray ionization tandem mass spectrometric (ESI-MS/MS) characteristics and fragmentation mechanisms of eight distamycin analogues containing N-methylpyrrole and N-methylimidazole were investigated. The members of two isomeric groups of distamycin analogues with the same elemental composition can be distinguished by MS/MS spectra of protonated molecules and of significant fragment ions.     

One-pot synthesis of hydrogen phosphonate derivatives of d4T and AZT

A simple and one-pot route for the synthesis of d4T or AZT hydrogen phosphonate derivatives via reaction of d4T or AZT with phosphorus trichloride, then alcoholysis and dealkylation in the presence of the corresponding alcohol is described.     

非均匀孔隙内加热丝上的沸腾核化现象

本文利用可视化实验台对非均匀孔隙内加热铂丝上的沸腾核化和气泡动力学特性进行可视化观测,分类整理和对比分析了不同条件下的实验现象。实验表明,非均匀孔隙内加热丝上的沸腾核化具有空间区域性,气泡动力学特性包括界面传递、干涸与湿润过程在不同特征区域,如角缝区、稀疏区和密集区呈现出各自特征。     

A Neutron Diffraction Study for the Crystal Structure of the Deuterium（hydrogen） L－Arginine Phosphate Monohydrate

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X-ray Crystal Structure of a Mononuclear Copper (Ⅱ) Complex with Unusual Monodentate O-coordination of Carboxylate Group of Isonicotinate

Copperproteinsitesareassociatedwithavarietyofvitalbiologicalfunctions,includingelectrontransfer,anddioxygentransportandactivationl.ThelargemolecularweightandcomPlexnatureoftheproteinsmakedetailedstudiesoftheiractivesitesandchemistryverydifficult-Tobetterunderstandtheinherentcoordinationchemistryassociatedwiththeactivesite,syntheticanalogsaremostuseful2.Histidine(imidazole)playskeyrolesinthecatalyticfunctionsofalmostallofthemetalloenzymes.Therefore,complexeswithinddazoleligandsareofinterestast…