IVSPlat 1.0: an integrated virtual screening platform with a molecular graphical interface

Background  

The virtual screening (VS) of lead compounds using molecular docking and pharmacophore detection is now an important tool in drug discovery. VS tasks typically require a combination of several software tools and a molecular graphics system. Thus, the integration of all the requisite tools in a single operating environment could reduce the complexity of running VS experiments. However, only a few freely available integrated software platforms have been developed.     

Ultrathin Alternating Copolymer Nanotubes with Readily Tunable Surface Functionalities

Well‐defined ultrathin nanotubes (30 nm in diameter and of micrometer‐scale length) were generated through the self‐assembly of a novel alternative copolymer synthesized using an epoxy–thiol click‐chemistry reaction. The self‐assembly mechanism was investigated both by experiments and using dissipative particle dynamics (DPD) simulations. The obtained nanotubes can be readily functionalized with carboxy groups, amino groups, peptides, or other groups by simple modular click copolymerization.     

Cu-DNAzyme facilitates highly sensitive immunoassay

A simple Cu-DNAzyme system is used for signal transduction of a CuO nanoparticle-labeled immunoassay, which makes the immunoassay fast, simple, cost-effective, and sensitive, thus promising for biomedical applications and point-of-care testing.     

单链和寡链等规聚苯乙烯聚集体的结晶行为

自1960年Hoffman等提出聚合物结晶成核理论以来,人们对聚合物结晶生长速率、片晶的侧向尺寸随过冷度的变化等现象成功地进行了理论描述．1997年,Hoffman等对聚合物结晶成核理论进行修正,将de Gennes的聚合物“蛇行”概念。引入表面成核理论,通过对单根分子链从过冷熔体“卷绕”到晶体前沿所需的时间进行估算,其结果远远低于Flory预言时间约3～5个数量级,据此,Hoff-man认为,在聚合物结晶过程中,分子链在强迫稳态下的“蛇行”运动有足够的时间解缠结和结晶。     

Sonochemical Preparation of Micro- and Nanometer Cu2O

Cu2O particles with different morphologies and scales were prepared sonochemically on the solid-liquid interface of CuCl and water, by adjusting the reaction factors. The products were characterized by powder X-ray diffraction（XRD） and scanning electron microscopy（SEM）. The formation and morphology of Cu2O crystals were influenced by high-intensity ultrasound, reaction temperature, and addition of CuCl. The results indicate that micrometer Cu2O was crystallized in cubic and octahedral shapes, whereas, nanometer Cu2O was not produced in well-shaped crystals.     

Structure of aqueous sodium metaborate solutions: X-ray diffraction study

A structural analysis of aqueous sodium metaborate solutions (NaBo₂ · nH₂O, n = 10, 15, 20) at 298 ± 0.5 K by a rapid liquid ??-?? X-ray diffractometry with a highly effective X??celerator detector is reported in present paper. The radial distribution functions (RDF) and theoretical partial radial distribution functions for B-O, O-O, Na-O, Na-B, and Na-Na atom pairs were obtained from precisely diffraction data processing. Structure of aqueous sodium metaborate solutions was given through model calculation and described in three different items: hydrated sodium ion, hydrated metaborate ion and ion association. Effects of concentration on the structure of the solutions were discussed in detail. The mechanisms of ion aggregation and the formation of crystal nuclei in the solution are proposed. The results show that a clear picture of the structure of aqueous sodium metaborate solution has been acquired.     

石膏晶须的制备方法与应用

石膏晶须是一种性价比高、力学性能良好以及对环境友好的材料,可应用于复合材料、造纸、催化、可生物降解材料等领域.石膏晶须的制备大多停留在工艺参数研究上,对石膏晶须特征和应用研究不足.本文讨论了石膏晶须的结构,从产物形成过程上对石膏晶须的制备方法进行了分类和评述;对不同制备方法和不同应用领域的石膏晶须的产物特征进行了总结,讨论了制备和应用之间的相关性;并讨论了石膏晶须未来的发展方向.     

Dynamic Variation of Amino Acid Contents and Identification of Sterols in Xinyang Mao Jian Green Tea

As important biomolecules in Camellia sinensis L., amino acids (AAs) are considered to contribute to the overall green tea sensory quality and undergo dynamic changes during growth. However, limited by analytical capacity, detailed AAs composition in different growth stages remains unclear. To address this question, we analyzed the dynamic changes of 23 AAs during leaf growth in Xinyang Mao Jian (XYMJ) green tea. Using amino acid analyzer, we demonstrated that most AAs are abundant on Pure Brightness Day and Grain Rain Day. After Grain Rain, 23 AAs decreased significantly. Further analysis shows that theanine has a high level on the day before Spring Equinox and Grain Rain, accounting for 44–61% of the total free AAs content in tea leaves. Glu, Pro, and Asp are the second most abundant AAs. Additionally, spinasterol and 22,23-dihydrospinasterol are first purified and identified in ethanol extract of XYMJ by silica gel column chromatography method. This study reveals the relationship between plucking days and the dynamic changes of AAs during the growth stage and proves the rationality of the traditional plucking days of XYMJ green tea.     

Oxygen-supplied mesoporous carbon nanoparticles for enhanced photothermal/photodynamic synergetic therapy against antibiotic-resistant bacterial infections

Pandemic and epidemic spread of antibiotic-resistant bacterial infections would result in a huge number of fatalities globally. To combat antibiotic-resistant pathogens, new antimicrobial strategies should be explored and developed to confront bacteria without acquiring or increasing drug-resistance. Here, oxygen saturated perfluorohexane (PFH)-loaded mesoporous carbon nanoparticles (CIL@ICG/PFH@O₂) with photothermal therapy (PTT) and enhanced photodynamic therapy (PDT) utility are developed for antibacterial applications. Ionic liquid groups are grafted onto the surface of mesoporous carbon nanoparticles, followed by anion-exchange with the anionic photosensitizer indocyanine green (ICG) and loading oxygen saturated PFH to prepare CIL@ICG/PFH@O₂. These CIL@ICG/PFH@O₂ nanoparticles exhibit effective PTT and enhanced PDT properties simultaneously upon 808 nm light irradiation. In vitro assays demonstrate that CIL@ICG/PFH@O₂ shows a synergistic antibacterial action against antibiotic-resistant pathogens (methicillin-resistant Staphylococcus aureus and kanamycin-resistant Escherichia coli). Moreover, CIL@ICG/PFH@O₂ could effectively kill drug-resistant bacteria in vivo to relieve inflammation and eliminate methicillin-resistant Staphylococcus aureus-wound infection under NIR irradiation, and the released oxygen can increase collagen deposition, epithelial tissue formation and blood vessel formation to promote wound healing while enhancing the PDT effect. This study proposes a platform with enhanced PTT/PDT effects for effective, controlled, and precise treatment of topical drug-resistant bacterial infections.

We report oxygen saturated perfluorohexane (PFH)-loaded mesoporous carbon nanoparticles (CIL@ICG/PFH@O₂) with photothermal therapy (PTT) and enhanced photodynamic therapy (PDT) utility for antibacterial applications.     

The Antioxidant and Hypolipidemic Effects of Mesona Chinensis Benth Extracts

In this study, the antioxidant and hypolipidemic effects of Mesona Chinensis Benth (MCB) extracts were evaluated. Seven fractions (F0, F10, F20, F30, F40, F50 and MTF) were obtained from the MCB ethanol extracts. Compared to the commercial antioxidants (vitamin C), MTF and F30 exhibited higher antioxidant activities in the antiradical activity test and the FRAP assay. The half-inhibition concentration (IC50) for MTF and F30 were 5.323 µg/mL and 5.278 µg/mL, respectively. MTF at 200 µg/mL significantly decreased the accumulation of TG in oleic acid (OA)-induced HepG2 cells and reversed the inhibitory effect of Compound C on AMPK (MTF and F30 significantly increased the glucose utilization of insulin-induced HepG2 cells). In addition, the components of MTF were identified by HPLC-MS, which were caffeic acid, quercetin 3-O-galactoside, isoquercetin, astragalin, rosmarinic acid, aromadendrin-3-O-rutinoside, rosmarinic acid-3-O-glucoside and kaempferol-7-O-glucoside. Through statistical correlations by Simca P software, it was found that the main antioxidant and hypolipidemic components of MCB might be caffeic acid, kaempferol-7-O-glucoside, rosmarinic acid-3-O-glucoside and aromadendrin-3-O-rutinoside, which may play important roles in the AMPK pathway. MTF and F30 in MCB could be potential health products for the treatment of hyperlipidemia.