Molecular modeling for the interaction between proteasome beta 5 subunit and organotin compounds

It has been reported that organotins can inhibit the proteasomal chymotrypsin-like activity and induce cell death, but the interaction mode of organotins with proteasome has not been well defined. In this study, the IC₅₀ of butyltins and phenyltins against the proteasomal activity and the nature of their inhibition were investigated. It was found that both mono- and di-organotins were weak, reversible inhibitors against the proteasome, while tributyltin and triphenyltin were potent, irreversible proteasome inhibitors. In silico studies using the reversible organotin proteasome inhibitors demonstrated a tight correlation of the estimated proteasomal inhibition constants (Ki) with the experimental IC₅₀ values for proteasome inhibition. Furthermore, the Sn atom in TBT and TPT was found susceptible to form a coordinate bond with Thr 1 O^γ of the β5 subunit, which may account for the irreversible proteasome inhibition. The computational docking approach well predicted the inhibition nature of organotins toward the proteasomal chymotrypsin-like activity. This predictive model might aid in understanding the cytotoxic behavior of similar organometallic compounds.     

5‐Formylsalicylic acid and 5‐(benzimidazolium‐2‐yl)salicylate

Both title compounds are derivatives of salicylic acid. 5‐Formylsalicylic acid (systematic name: 5‐formyl‐2‐hydroxybenzoic acid), C₈H₆O₄, possesses three good hydrogen‐bond donors and/or acceptors coplanar with their attached benzene ring and abides very well by Etter's hydrogen‐bond rules. Intermolecular O—H...O and some weak C—H...O hydrogen bonds link the molecules into a planar sheet. Reaction of this acid and o‐phenylenediamine in refluxing ethanol produced in high yield the new zwitterionic compound 5‐(benzimidazolium‐2‐yl)salicylate [systematic name: 5‐(1H‐benzimidazol‐3‐ium‐2‐yl)‐2‐hydroxybenzoate], C₁₄H₁₀N₂O₃. Each imidazolium N—H group and its adjacent salicyl C—H group chelate one carboxylate O atom via hydrogen bonds, forming seven‐membered rings. As a result of steric hindrance, the planes of the molecules within these pairs of hydrogen‐bonded molecules are inclined to one another by ∼74°. There are also π–π stacking interactions between the parallel planes of the imidazole ring and the benzene ring of the salicyl component of the adjacent molecule on one side and the benzimidazolium component of the molecule on the other side.     

聚天冬氨酸修饰对磁性氧化铁纳米粒子稳定性及脑MRI造影效果的影响

<正>超顺磁性氧化铁(Superparamagnetic iron oxide,SPIO)作为医用磁共振成像(Magnetic resonance imaging,MRI)造影剂,可以有效地改变人体组织中质子的自旋-自旋弛豫时间,从而增强磁共振成像的对     

Synthesis and antiviral activities of synthetic glutarimide derivatives

A series of novel glutarimide compounds were synthesized and their antiviral activities were evaluated. The compounds displaying the strongest antiviral activities included 5, 6f, 7e and 9 against coxsackievirus B3 (Cox B3), 10 and 6f against influenza virus A (influenza A) and 7a against herpes simplex virus 2 (HSV-2). However, most of the synthetic glutarimides showed comparatively much weaker activity against influenza A, Cox B3 and HSV-2 than the natural glutarimide compounds tested. Based on the results, it seemed likely that a conjugated system at the β-substituted moiety provides stronger antiviral activity.     

多重调和Dirichlet问题奇异正解的对称性

我们在穿孔单位球上研究下面多重调和Dirichlet问题{(-Δ)ku=f(u),在B\{0)内,u＞0,在B\{0)内,u=(e)u/(e)v=…=(e)k-1u/(e)vk-1=0,在(e)B上,其中,B是RN中的单位球,v是(e)B的单位外法向量,N＞2k,k≥2.在f满足适当假设条件下,如果0是不可去奇点,我们...     

无氯 Cu/AC 催化剂的制备及其催化气相甲醇氧化羰基化反应性能

 以 Cu2(NO3)(OH)3/AC (活性碳) 为催化剂前驱体, 在惰性气氛中于不同温度热处理分别制得无氯的 CuO/AC, Cu2O/AC 和 Cu0/AC 催化剂, 并用于甲醇直接气相氧化羰基化合成碳酸二甲酯 (DMC) 反应. 结果表明, 200 °C 处理制得的催化剂中, Cu 物种以 CuO 为主. 随着处理温度的升高, 催化剂中 CuO 含量逐渐降低, 而 Cu2O 含量增加; 400 °C 制备的催化剂中, Cu 物种仅以 Cu2O 形式存在; 而 450 °C 以上处理时则以 Cu0 形式存在. 随着热处理温度的提高, 相应催化剂活性逐渐增加, 表明 CuO, Cu2O 和 Cu0 均具有催化活性, 其活性大小的顺序为 CuO < Cu2O < Cu0. 在 140 °C, CO:MeOH:O2 = 4:10:1, SV = 5 600 h1 条件下, 450 °C 处理制备的 Cu0/AC 催化剂表现出较高的催化甲醇氧化羰基化活性, 其中甲醇转化率达 11.5%, DMC 的时空收率和选择性分别为 261.9 mg/(g•h) 和 76.0%.     

A New Supramolecular Compound Based on Cd（II）-Schiff-base and Keggin-type [PMo_（12）O_（40）]~3

A new supramolecular compound, {[Cd(L)2]2[PMo12O40NO3]·CH3CN·2H2O}n 1 (L is 1,4-bis(4-imidazolyl)-2,3-diaza-1,3-butadiene), based on Cd(II)-Schiff-base and Keggin- type [PMo12O40]3- was synthesized via self-assembly and structurally characterized by elemental analysis, infrared spectroscopy, and single-crystal X-ray diffraction analysis. The crystal is of triclinic, space group P1 with a = 12.0128(11), b = 13.6196(13), c = 13.9995(13) , α = 103.868(2), β = 95.225(2), γ = 101.024(2)°, V = 2160.0(3) 3, Z = 1, C34H39N26O45Cd2Mo12P, Mr = 2938.96, Dc = 2.259 g/cm3, μ = 2.276 mm-1, F(000) = 1400, the final R = 0.0565 and wR = 0.1613 for 4973 observed reflections with I 2σ(I). The crystal structure can be described by the packing of Keggin anionic and Metal-Schiff-base cationic layers.     

聚合物分散剂对氟铃脲水悬浮剂流变性质的影响

采用控制应力流变仪研究了聚合物分散剂苯乙烯丙烯酸无规共聚物（MOTAS）用量、分子量及氟铃脲质量分数等对氟铃脲水悬浮剂流变性质的影响。 结果表明,以聚合物MOTAS为分散剂制备的氟铃脲水悬浮剂的流变行为符合Herschel-Bulkley模型。 在固定氟铃脲质量分数为20%时,当分散剂质量分数≤3.0%时,流动行为指数n≤1.0,悬浮体系表现为假塑性流体,当分散剂质量分数≥3.5%时,流动行为指数n≥1.0,悬浮体系具有胀塑性流体特征。 氟铃脲水悬浮剂的流变参数屈服值τH与分散剂MOTAS和氟铃脲的加入量有关。 分散剂MOTAS质量分数≤2.5%时,分散剂在氟铃脲颗粒界面吸附很少,裸露的氟铃脲颗粒界面间相互搭接,具有较大的屈服值τH;当分散剂加入质量分数为3.0%时,分散剂可在氟铃脲颗粒界面形成饱和吸附,若再增加分散剂用量,多余分散剂在悬浮的氟铃脲颗粒间形成搭接,使其屈服值τH增大。 在MOTAS分散剂的分子量在10 000~30 000范围内时,MOTAS分子量愈大,所制得的氟铃脲水悬浮剂的表观粘度和屈服值τH愈小,流变行为指数n虽略有增加,但均小于1,没有改变“剪切变稀”的假塑性特征。     

微型气相色谱仪热导检测器放大电路设计

Agilent公司生产的Agilent 3000+系列色谱仪是微型气相色谱仪(micro GC)的典型代表,其热导检测器的信号放大电路和模数转换器(analog-to-digital convertor, ADC)存在功耗大、工作温度过高等不足.文中分析了micro GC电路的功能需求,从选用低噪声的24 bit Δ-Σ ADC ADS1255入手,设计了高共模电压容限、低噪声的全差分放大电路及其他外围电路,并且对全差分放大电路建立了噪声模型,计算了其噪声理论值,优化了系统设计参数.另外,还设计了一个测试平台,对所设计的全差分放大电路和ADC的性能进行了全面的测试评估,结果表明新设计的热导检测器放大电路与ADC的总噪声(以美国材料与试验协会(ASTM)标准值计)仅为1.25 μV,总功耗降低了3.7 W,满足micro GC的功能需求,而且可靠性高、体积小、结构简单,可用于新一代micro GC的研发和生产.     

Synthesis and Crystal Structure of Two Diflunisal Carboxamides

Graphical abstract  

The title compounds, 2′,4′-difluoro-4-[(4-methylbenzoyl)oxy]-N-[4-nitro-3-(trifluoromethyl)phenyl]-[1,1′-biphenyl]-3-carboxamide 2a and 2′,4′-difluoro-4-[(4-chlorobenzoyl)oxy]-N-[4-nitro-3-(trifluoromethyl) phenyl]-[1,1′-biphenyl]-3-carboxamide 2b, synthesized from diflunisal, a registered anti-inflammatory drug, via amidation of carboxlic acid and esterification of phenolic hydroxy group, were confirmed by single- crystal X-ray diffraction showing their packing are stabilized by intermolecular hydrogen bonds