Synthesis and antimicrobial bioassays of 1,3,4-thiadiazole sulfone derivatives containing amide moiety: A study based on molecular dynamics (MD) simulations,MM/GBSA,and molecular docking

The backbone structure (1,3,4-thiadiazole sulfone derivatives containing amide moiety) of target compounds was determined by modification and optimization of the theoretical design based on commercial chemical carboxin, including molecular docking, scaffold hopping, ligand expansion, etc.In this paper, 23 target compounds were synthesized by the combination of theoretical design and chemical synthesis, and characterized by ¹H NMR, ¹³C NMR and HR MS. Addtionally, the antibacterical bioassay showed that most target compounds performed excellent inhibition on Xanthomonas axonopodis pv. citri (Xac) and Xanthomonas oryzae pv. oryzae (Xoo) in vitro. Meanwhile, molecular docking, molecular dynamics (MD) simulations, and studies on ligand/protein (carboxin/2FBW and 4n/2FBW) complex systems were displayed, and the interaction patterns of ligand/protein complex system were predicted by molecular docking. Besides, the ligand/protein complex system was subject to MD simulation. The analysis of molecular dynamics such as RMSD values suggested that compound/2FBW complexes were stable. MM/GBSA (Molecular mechanics generalized born surface area) dynamic binding affinity results revealed that the active residues (TYR58, HIS26, ARG43, SER39, etc.) played an essential part in the binding of the compound(s) to form a stable low-energy ligand/protein complex, while the MD trajectories demonstrated that the interactions of drugs with 2FBW affected the tertiary structure and increased the stability of protein. Besides, compound 4n also showed control efficacies (curative and protective) on Xoo in vivo, where the curative efficacy was 35.91% and the protective efficacy was 18.97%. In a word, this study showed that 1,3,4-thiadiazole sulfone derivatives containing amide moiety designed based on the structure of carboxin were promising agricultural antibacterial agents, featuring certain stability of binding affinity to proteins and carboxin.     

Sc3C2@C80与[12]CPP纳米环之间非共价相互作用的理论研究

金属富勒烯嵌套于纳米环内形成主客体系, 二者产生的主客体作用可诱导内部金属团簇的取向, 影响分子的电子结构等性质. 本文基于密度泛函理论(DFT)计算, 对碳纳米环[12]CPP(CPP=环苯撑, 主体分子)与金属富勒烯Sc₃C₂@C₈₀(客体分子)形成的主客体配合物的结构和性质进行了研究. 计算结果表明, 在最稳定构型中, [12]CPP呈现椭圆形, Sc₃C₂@C₈₀与[12]CPP的质心不再重合. Sc₃C₂@C₈₀在[12]CPP内旋转对构型总体能量影响仅为13.51 kJ/mol. [12]CPP向Sc₃C₂@C₈₀转移了0.03 e, 主客体分子之间存在弱相互作用. 对二者相互作用的分析结果表明, 色散作用在弱相互作用中占主导地位.     

Determination of sulfonamide residues in cultured sea cucumber by pre-column derivatization capillary electrophoresis with fluorescence detection

A simple and mild method for the separation of sulfonamide residues based on a condensation reaction with O-phthalaldehyde solution (OPA) as labeling reagent with capillary electrophoresis has been developed. A 58.5 cm × 50 μm i.d. (50 cm effective length) untreated fused-silica capillary was used. To optimize the separation conditions, the background electrolyte concentration, pH, column temperature, voltage and other factors were evaluated. The optimal separation conditions were as follows: 20 mmol L^?1 borate buffer; pH 9.1; column temperature 20 °C; separation voltage 18 kV, pressure 50 mbar and injection time 8 s. Under the optimal conditions, 10 kinds of sulfonamide derivatives could be well-separated within 8 min, and the linear ranges were 0.35–100 μg kg^?1. The detection limit (at a signal-to-noise ratio of 3) was in the range of 0.12–0.25 μg kg^?1, and the quantification limit (at a signal-to-noise ratio of 10) was in the range of 0.35–0.70 μg kg^?1. The sulfonamide residues from cultured sea cucumber samples were determined under the optimal conditions with satisfactory results.     

具有若干$c_p$-可补子群的有限群

设$H$为有限群$G$的子群且$p$为整除群$G$的阶的素因子. 我们称$H$在$G$中为$c_p$-可补的,如果$G$中存在$H$的包含$H_G$的补子群$T$使得$H\cap T/H_G$为$p''$-群, 其中$H_G$为$H$在$G$中的核. 群$G$ 称$CS_p$-群, 如果$G$的所有$p$-子群都在$G$中$c_p$-可补. 本文,我们刻画具有若干$c_p$-可补$p$-子群的有限群的$p$-可解性和$p$-超可解性. 此外,我们给出$p$-可解群为$CS_p$-群的若干等价条件. 最后, 我们给出两个$CS_p$-群的直积为$CS_p$-群的判别准则. 我们的结果推广了近期的若干结论.     

对称四甲基六元瓜环与硝酸根离子自组装配合物晶体结构

以对称四甲基六元瓜环(TMeQ[6])为主体,硝酸为客体,在水溶液中自组装形成一个新的主客体包结配合物,通过X-射线单晶衍射技术测试晶体结构.结果表明,1个TMeQ[6]包结1个NO3-,硝酸根离子置于TMeQ[6]空腔,主客体间通过水分子形成氢键发生作用,配合物结构单元之间通过共用水分子连接成一维超分子链,构成硝酸根离子"通道".     

芳醛缩N-(2-乙胺)-9,10-二氢蒽-9,10-桥-α,β-琥珀酰亚胺Schiff碱衍生物的合成及晶体结构

合成了2个N-(2-乙胺)-9,10-二氢蒽-9,10-桥-α,β-琥珀酰亚胺希夫碱衍生物,利用单晶X-射线衍射法测定了它们的晶体结构.化合物1为正交晶系,Pca21空间群,晶胞参数a=1.132 59(15)nm,b=2.535 6(4)nm,c=0.835 82(12)nm;α=90.00°,β=90.00°,γ=90.00°,V=2.4003(6)nm3,Z=4;化合物2为三斜晶系,P-1空间群,晶胞参数a=1.012 9(15)nm,b=1.190 1(16)nm,c=1.307 5(18)nm;α=67.17(3)°,β=72.88(3)°,γ=75.41(3)°,V=1.371(3)nm3,Z=2.     

新型4-氨基喹唑啉衍生物的合成与抗癌活性研究

以香草醛(香兰素)为起始原料,合成了5个未见报道的化合物8a～8e。所得化合物由MS、IR、1H NMR、13C NMR和元素分析表征确认。其中,化合物8c和8e在10μmol/L药剂浓度下对人乳腺癌细胞Bcap-37的抑制率分别为88.1%和72.9%,值得进一步研究。     

Constraints on the kinetic energy of type-Ic supernova explosion from young PSR J1906+0746 in a double neutron star candidate

So far among the nineteen pairs of detected double neutron star (DNS) systems, it is a usual fact that the first-born recycled pulsar is detected, however the youngest DNS system PSR J1906+0746, with the characteristic age of 113 kyr, is one of the three detected DNS as a non-recycled and second-born NS, which is believed to be formed by an electron capture or a low energy ultra-stripped iron core-collapse supernova (SN) explosion. The SN remnant around PSR J1906+0746 is too dim to be observed by optical telescopes, then its x-ray flux limit has been given by Chandra. A reference pulsar PSR J1509-5850 with the young characteristic age of 154 kyr was chosen as an object of comparison, which has an SN remnant observed by Chandra and is believed to be formed by iron core SN explosion. We impose a restriction on the maximum kinetic energy of electron-capture (EC) SN explosion that induces the formation of PSR J1906+0746. The estimated result is (4-8)×10⁵⁰ erg (1 erg=10^-7 J), which is consistent with that of the published simulations of the EC process, i.e., a lower value than that of the conventional iron core SN explosion of (1-2)×10⁵¹ erg. As suggested, EC process for NS formation is pertained to the subluminous type Ic SN by the helium star with ONeMg core, thus for the first time we derived the kinetic energy of EC SN explosion of DNS, which may be reconciled with the recent observation of type Ic SN 2014ft with kinetic energy of 2×10⁵⁰ erg.     

p-型层状氧化锌的热电性质研究

采用第一性原理和玻尔兹曼输运理论,我们系统的研究了p-型二层氧化锌的热电性质.基于对单层氧化锌的晶格优化,计算得到其无虚频的声子谱,证明了它的热力学稳定性.由此构建了热力学性质稳定的二层氧化锌.采用实空间有限差分法生成了二层氧化锌的二阶和三阶力常数,然后得到了其声子散射和晶格热导率,使用两种计算方法得到了其晶格热导率在室温下分别为κ_ι~(BTE)=2.65 W/m·K和κ_ι~(RTA)=2.38 W/m·K.并且得到了p-型二层氧化锌在300 K至900 K等差温度下的热电优值为0.052～0.601,证明通过调节温度可以获得较高的热电优值.     

Suppressing entanglement sudden death by initial system-environment correlation

This paper studies the entanglement dynamics of the system S composed of two non-interactional qubits A and B. The third qubit C is its environment, E, which only interacts with the S qubit B by the Dzyaloshinskii-Moriya spin-orbit coupling. Considering the following states as the whole (S+E): the initially S-E correlated state and the separable one, the entanglement of S has no sudden death for the former case. This result sheds some light on the control of quantum entanglement, which will be helpful for quantum information processing.