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21.
Xiuxiu Wang Zong-Chang Han Wei Wei Hanshi Hu Pengfei Li Peiqing Sun Xiangzhi Liu Zhijia Lv Feng Wang Yi Cao Zijian Guo Jun Li Jing Zhao 《Chemical science》2022,13(24):7269
Metal clusters, such as iron–sulfur clusters, play key roles in sustaining life and are intimately involved in the functions of metalloproteins. Herein we report the formation and crystal structure of a planar square tetranuclear silver cluster when silver ions were mixed with human copper chaperone Atox1. Quantum chemical studies reveal that two Ag 5s1 electrons in the tetranuclear silver cluster fully occupy the one bonding molecular orbital, with the assumption that this Ag4 cluster is Ag42+, leading to extensive electron delocalization over the planar square and significant stabilization. This bonding pattern of the tetranuclear silver cluster represents an aromatic all-metal structure that follows a 4n + 2 electron counting rule (n = 0). This is the first time an all-metal aromatic silver cluster was observed in a protein.Metal clusters, such as iron–sulfur clusters, play key roles in sustaining life and are intimately involved in the functions of metalloproteins. 相似文献
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Drug–drug interactions (DDIs) can trigger unexpected pharmacological effects on the body, and the causal mechanisms are often unknown. Graph neural networks (GNNs) have been developed to better understand DDIs. However, identifying key substructures that contribute most to the DDI prediction is a challenge for GNNs. In this study, we presented a substructure-aware graph neural network, a message passing neural network equipped with a novel substructure attention mechanism and a substructure–substructure interaction module (SSIM) for DDI prediction (SA-DDI). Specifically, the substructure attention was designed to capture size- and shape-adaptive substructures based on the chemical intuition that the sizes and shapes are often irregular for functional groups in molecules. DDIs are fundamentally caused by chemical substructure interactions. Thus, the SSIM was used to model the substructure–substructure interactions by highlighting important substructures while de-emphasizing the minor ones for DDI prediction. We evaluated our approach in two real-world datasets and compared the proposed method with the state-of-the-art DDI prediction models. The SA-DDI surpassed other approaches on the two datasets. Moreover, the visual interpretation results showed that the SA-DDI was sensitive to the structure information of drugs and was able to detect the key substructures for DDIs. These advantages demonstrated that the proposed method improved the generalization and interpretation capability of DDI prediction modeling.SA-DDI is designed to learn size-adaptive molecular substructures for drug–drug interaction prediction and can provide explanations that are consistent with pharmacologists. 相似文献
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Bingxue Lv Jiahao Ren Yang Chen Siyu Guo Minqian Wu Lijun You 《Molecules (Basel, Switzerland)》2022,27(15)
In this study, a polysaccharide-based hydrogel microsphere (SFP/SA) was prepared using S. fusiforme polysaccharide (SFP) and sodium alginate (SA). Fourier transform infrared spectroscopy (FT-IR) demonstrated that SFP was effectively loaded onto the hydrogel microsphere. Texture profile analysis (TPA) and differential scanning calorimetry (DSC) showed that, with the increase of SFP concentration, the hardness of SFP/SA decreased, while the springiness and cohesiveness of SFP/SA increased, and the thermal stability of SFP/SA improved. The equilibrium adsorption capacity of SFP/SA increased from 8.20 mg/g (without SFP) to 67.95 mg/g (SFP accounted 80%) without swelling, and from 35.05 mg/g (without SFP) to 81.98 mg/g (SFP accounted 80%) after 24 h swelling. The adsorption of crystal violet (CV) dye by SFP/SA followed pseudo-first order and pseudo-second order kinetics (both with R2 > 0.99). The diffusion of intraparticle in CV dye was not the only influencing factor. Moreover, the adsorption of CV dye for SFP/SA (SFP accounted 60%) fit the Langmuir and Temkin isotherm models. SFP/SA exhibited good regenerative adsorption capacity. Its adsorption rate remained at > 97% at the 10th consecutive cycle while SFP accounted for 80%. The results showed that the addition of Sargassum fusiforme polysaccharide could increase the springiness, cohesiveness and thermal stability of the hydrogel microsphere, as well as improve the adsorption capacity of crystal violet dye. 相似文献
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Herein,we propose a novel photoelectrochemical(PEC) biosensor for dual microRNAs(miRNAs) highly sensitive and simultaneous biosensing based on strand displaced amplification(SDA) reaction.The recognition of H_(miR-21) and H_(let-7 a) by microRNA-21 and let-7 a leads to their change in hairpin structures,subsequently initiating the immobilization of abundant CdS quantum dots(CdS QD s) and methylene blue(MB) based on SDA reaction.The immobilized CdS QDs and MB produce both high PEC currents under430 nm light and 627 nm light illumination,respectively,and the generated PEC currents are closely relied on target miRNAs amounts.Thus,highly sensitive and simultaneous detection of microRNA-21 and let-7 a was readily achieved with detection limit at 6.6 fmol/L and 15.4 fmol/L based on 3σ,respectively.Further,this PEC biosensor was applied in simultaneous analysis of miRNA-21 and let-7 a in breast cancer patient's serum with acceptable results.We expect this biosensor will find more useful application in diagnosis of miRNA-related diseases. 相似文献
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产品/服务配置规则获取的主要方式是用数据挖掘技术从设计实例数据库中提取.客户化服务方案配置规则为服务功能需求和方案特征间的关联规则.考虑到常用关联规则挖掘算法Apriori具有运算复杂的缺点,提出基于PIETM(Principle of Inclusion—Exclusion and Transaction Mapping)算法的配置规则挖掘方法,考虑置信度和有趣度指标,提取强关联规则.针对配置实例数据库数据量较大时,配置规则挖掘的效率会降低且会产生大量冗余规则的问题,采用二元语义模型表达定性的服务功能需求,将同类客户群的功能需求进行合并,替换多样化的功能需求,减少规则的冗余.最后以一工程机械制造企业服务方案配置规则挖掘为例,验证了所提方法的有效性. 相似文献
27.
Yin Wang Yuan Fang Guohua Jiang Qi Lv Xinke Sun Miaojun Ding 《高分子科学杂志,A辑:纯化学与应用化学》2013,50(11):890-895
Shell crosslinked nanoparticles, prepared from copolymerization of styrene and disulfide crosslinker, using poly(2-(dimethylamino)ethyl methacrylate) (PDMAEMA) as stabilizer and macroinitiator, exhibited a special fission behavior during the mini-emulsion RAFT polymerization process. 相似文献
28.
Poly(L‐lactic acid‐co‐glycolic acid) (PLGA) was prepared from hydroxy‐acids with melt polymerization. In this way, the copoly(L‐LA/GA) (PLGA) was synthesized directly using a binary catalyst (tin chloride dihydrate/p‐toluenesulfonic acid). The thermal properties of PLGA were studied by differential scanning calorimetry (DSC) and nuclear magnetic resonance (NMR). The results show that the melting point of PLGA decreases with increasing mole fraction of GA units in the copolymer. In addition, the melting point of polymer also decreases with increasing degree of racemization of the polymer. 相似文献
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