System-level multi-target drug discovery from natural products with applications to cardiovascular diseases

The term systems pharmacology describes a field of study that uses computational and experimental approaches to broaden the view of drug actions rooted in molecular interactions and advance the process of drug discovery. The aim of this work is to stick out the role that the systems pharmacology plays across the multi-target drug discovery from natural products for cardiovascular diseases (CVDs). Firstly, based on network pharmacology methods, we reconstructed the drug–target and target–target networks to determine the putative protein target set of multi-target drugs for CVDs treatment. Secondly, we reintegrated a compound dataset of natural products and then obtained a multi-target compounds subset by virtual-screening process. Thirdly, a drug-likeness evaluation was applied to find the ADME-favorable compounds in this subset. Finally, we conducted in vitro experiments to evaluate the reliability of the selected chemicals and targets. We found that four of the five randomly selected natural molecules can effectively act on the target set for CVDs, indicating the reasonability of our systems-based method. This strategy may serve as a new model for multi-target drug discovery of complex diseases.     

Novel Bi2O3 nanoporous film fabricated by anodic oxidation and its photoelectrochemical performance

Novel bismuth oxide (Bi₂O₃) nanoporous films were fabricated through anodization of bismuth foil in electrolytes containing glycol, ammonium sulfate ((NH₄)₂SO₄) and deionized (DI) water. Scanning electron microscopy analysis indicated that morphology of the anodized bismuth foil changed markedly along with the changing of oxidation time, water content, electrolyte concentration, temperature, and applied voltages. The optimized morphology was obtained when bismuth was anodized at 20 V, 40 °C for 40 min in glycol solution containing 0.3 wt% (NH₄)₂SO₄ and 5 wt% DI water. The composition and crystal structure of the samples formed in the optimized conditions were characterized by energy-dispersive spectroscopy and X-ray diffraction. Results showed that the as-prepared nanoporous structures were amorphous. β-Bi2O3 was obtained when the samples were annealed at 200 °C. The photocurrent response experiments demonstrated that the Bi₂O₃ nanoporous film can generate photocurrent as large as 2.893 and 6.980 μA/cm² under 0 and 0.5 V bias voltage versus saturated calomel electrode, respectively.     

FIA—ICP—AES法测定土壤提取液中游离氧化铁的研究

研究了土壤提取液中游离氧化铁含量的ＦＩＡ－ＩＣＰ－ＡＥＳ测定法。考察了采术量以及提取剂（盐酸羟胺和草酯）的浓度对的影响。试验表明：如果选择５０μＬ采样环进样，并将盐酸羟爱和草酸的浓度控制在１０ｍｇ．ｍＬ＾－１以下，则进样顺畅，不出现喷雾嘴堵塞的现象，分析线的背景干扰也得到有效抑制。此法的回收率为９７．６％～１００％，ＲＳＤ≤３．５％。     

牛顿环实验误差的探讨

对牛顿环实验中干涉宽度的变化对测量过程中各种物理量的影响进行分析,提出了牛顿环实验数据处理方法,找到了减小测量误差钧途径。     

Effects of lithium excess amount on the microstructure and electrochemical properties of LiNi<Subscript>0.5</Subscript>Mn<Subscript>1.5</Subscript>O<Subscript>4</Subscript> cathode material

Spinel LiNi_0.5Mn_1.5O₄ cathode materials with different lithium excess amount (0, 2%, 6%, 10%) were synthesized by a facile solid-state method. The effect of lithium excess amount on the microstructure, morphology, and electrochemical properties of LiNi_0.5Mn_1.5O₄ materials was systematically investigated. The results show that the lithium excess amount does not change the particle morphology and size obviously; thus, the electrochemical properties of LiNi_0.5Mn_1.5O₄ are mainly determined by structural characteristics. With the increase of lithium excess amount, the cation disordering degree (Mn³⁺ content) and phase purity first increase and then decrease, while the cation mixing extent has the opposite trend. Among them, the LiNi_0.5Mn_1.5O₄ material with 6% lithium excess amount exhibits higher disordering degree and lower impurity content and cation mixing extent, thus leading to the optimum electrochemical properties, with discharge capacities of 125.0, 126.1, 124.2, and 118.9 mAh/g at 0.2-, 1-, 5-, and 10-C rates and capacity retention rate of 96.49% after 100 cycles at 1-C rate.     

非线性半定规划一个全局收敛的无罚无滤子SSDP算法

提出了一个求解非线性半定规划的无罚函数无滤子序列二次半定规划(SSDP)算法. 算法每次迭代只需求解一个二次半定规划子问题确定搜索方向; 非单调线搜索保证目标函数或约束违反度函数的充分下降, 从而产生新的迭代点. 在适当的假设条件下, 证明了算法的全局收敛性. 最后给出了初步的数值实验结果.     

Novel Small Four-armed Molecules with Triphenylamine-bridged Structure for Organic Solar Cells Featuring High Open-circuit Voltage

In view of few attention on star-shaped molecules containing triphenylamine(TPA) unit as π-linker, a series of small four-armed molecules, consisting of octyloxy-substituted 2,1,3-benzothiadiazole(DOBT) or 4-octyl-2-thienyl functionalized DOBT as the core, TPA as π-bridge and 4-methylphenyl or 4-methoxyphenyl groups as terminal units, was designed and synthesized. The effects of π-bridges and substitute groups on molecular photoelectric performance and photovoltaic performance were fully explored. With the help of the additional thiophene-linkers incorporation, 3-octylthienyl substituted molecule with end-capping 4-methylphenyl(T-BTTPAM) and 3-octylthienyl substituted molecule with end-capping 4-methoxyphenyl(T-BTTPAOM) showed stronger and broader absorption, as well as higher charge mobilities compared to the molecules without thiophene-linkers(BTTPAM and BTTPAOM). Additionally, changing substitute groups from methyl to methoxy helped BTTPAOM and T-BTTPAOM achieve better absorption properties than BTTPAM and T-BTTPAM, respectively. When paired with PC₆₁BM as the electron acceptor to fabricate solution-processed photovoltaic devices, the four materials gave high open-circuit voltage(V_oc) values over 0.90 V. These results demonstrate that our materials are promising candidates as donor materials for organic solar cells(OSCs), and further device optimization is in progress in our laboratory.     

Metal–Organic Framework for Emulsifying Carbon Dioxide and Water

Forming emulsions of carbon dioxide (CO₂) and water can largely expand the utility of CO₂. Herein we propose for the first time the utilization of a metal–organic framework (MOF) for emulsifying CO₂ and water. Owing to the hybrid composition, MOF particles can easily assemble at the CO₂/water interface to create a rigid protective barrier around the dispersed droplet. The MOF‐stabilized CO₂ and water emulsion has exceptional stability compared to those emulsions stabilized by surfactants or other solids. Moreover, the CO₂ and water emulsion stabilized by MOF is “tunable” due to the designable features of MOFs and adjustable character of CO₂. Such a novel kind of emulsion composed of CO₂, water, and MOF provides a facile route for constructing MOF superstructures with many advantages. The macroporous networks and hollow capsules of different kinds of MOFs have been successfully derived from CO₂ and water emulsions.     

Synthesis of single-crystal gold nanosheets of large size in ionic liquids

Large-size single-crystal gold nanosheets have been successfully prepared by microwave heating of HAuCl(4) in ionic liquid, 1-butyl-3-methylimidazolium tetrafluoroborate, without any additional template agent. Transmission electron microscopy (TEM), electron diffraction (ED), scanning electron microscopy (SEM), and X-ray powder diffraction (XRD) were used to characterize the resultant gold nanosheets. It was demonstrated that the ionic liquid could act as template agent for the formation of gold nanosheets. The present synthesis route is very simple and fast. It can be expected that the method can be extended to the fabrication of other metal nanosheets in ionic liquids.     

Effect of phase behavior, density, and isothermal compressibility on the constant-volume heat capacity of ethane + n-pentane mixed fluids in different phase regions

The phase behavior, density, and constant-volume molar heat capacity (C_v,m) of ethane + n-pentane binary mixtures have been measured in the supercritical region and subcritical region at T=309.45 K. In addition, the isothermal compressibility (κ_T) has been calculated using the density data determined. For a mixed fluid with a composition close to the critical composition, C_v,m and κ_T increase sharply as the pressure approaches the critical point (CP), the dew point (DP), or the bubble point (BP). However, C_v,m is not sensitive to pressure in the entire pressure range if the composition of the mixed fluid is far from the critical composition. To tune the properties of the binary mixtures effectively by pressure, both the composition and the pressure should be close to the critical point of the mixture. The intermolecular interactions in the mixture are also discussed on the basis of the experimental results.