Pseudotargeted screening and determination of constituents in Qishen granule based on compound biosynthetic correlation using UHPLC coupled with high‐resolution MS

Detection and determination of many known/unknown compounds in traditional Chinese medicines have always been challenging. To comprehensively identify compounds in Qishen granule, which is a widely prescribed herbal formula for treating chronic heart failure, a pseudotargeted screening method was proposed based on compound biosynthetic correlation using ultra high‐performance liquid chromatography coupled with high‐resolution mass spectrometry. Firstly, all possible compounds of Qishen granule were classified into nine types according to their core skeletons, and potential analogue molecular formulas were predicted according to core compound‐related biosynthetic correlations, such as methylation, hydroxylation, and glucosidation. Secondly, nine pseudocompound databases consisting of core compounds, deduced biosynthetic correlations, and predicted analogue molecular formulas were established. Then, compounds of interest were directly located by pseudotargeted screening of high resolution mass spectrometry data and further verified by target tandem mass spectrometry. As a result, 213 constituents were identified and 21 of them were determined as potential new compounds. This demonstrated that pseudotargeted screening based on compound biosynthetic correlations significantly facilitated the processing of extremely large information data and improved the efficiency of compound identification. This research provided essential data for exploration of effective substances in Qishen granule and enriched the methodology for comprehensive characterization of constituents in complex traditional Chinese medicines.     

Comprehensive separation of iridoid glycosides and triterpenoid saponins from Dipsacus asper with salt‐containing solvent by high‐speed countercurrent chromatography coupled with recycling mode

The roots of Dipsacus asper Wall as a commonly used traditional Chinese medicine are used for tonifying liver and kidney and strengthening bones and muscles. However, an effective separation strategy for comprehensive and rapid separation of the main active compounds from the roots of D. asper is nonexistent. This investigation provided an effective separation method based on AB‐8 macroporous resin column chromatography using different ratios of ethanol in water and two different modes of high‐speed countercurrent chromatography with salt‐containing solvent system for rapid enrichment and separation from the roots of D. asper. The macroporous resin column chromatography was performed on AB‐8 resin using ethanol in water ratios of 10, 30, 40, 50, and 80% as the optimized enrichment conditions for iridoid glycosides and triterpenoid saponins with different polarities. For high‐speed countercurrent chromatography separation, the conventional and recycling modes were combined together to develop a strategy for 12 compounds ( 1 – 12 ) from the enriched parts of 30, 40, and 80% ethanol, including six high‐polarity iridoid glycosides ( 1 – 6 ) using inorganic salt‐containing solvent system and six triterpenoid saponins ( 7 – 12 ). Recycling high‐speed countercurrent chromatography separation was successfully applied to separate two isomers ( 9 and 10 ) after 11 cycles.     

Magnetic molecularly imprinted specific solid‐phase extraction for determination of dihydroquercetin from Larix griffithiana using HPLC

The naturally occurring quercetin flavonoid, dihydroquercetin, is widely distributed in plant tissues and has a variety of biological activities. Herein, a magnetic molecularly imprinted solid‐phase extraction was tailor made for selective determination of dihydroquercetin in Larix griffithiana using high‐performance liquid chromatography. Amino‐functionalized core‐shell magnetic nanoparticles were prepared and characterized using scanning electron microscopy, transmission electron microscopy, vibrating sample magnetometry, and infrared spectroscopy. The polymer had an average diameter of 250 ± 2.56 nm and exhibited good stability and adsorption for template molecule, which is enriched by hydrogen bonding interaction. Multiple factors for extraction, including loading, washing, elution solvents, and extraction time, were optimized. The limit of detection was 1.23 μg/g. The precision determined at various concentration of dihydroquercetin was less than 4% and the mean recovery was between 74.64 and 101.80%. It has therefore been shown that this protocol can be used as an alternative extraction to quantify dihydroquercetin in L. griffithiana and purify quercetin flavonoid from other complex matrices.     

粒子群算法优化中药化学成分的毛细管电泳分离条件

建立了一种基于粒子群优化算法的毛细管电泳条件辅助优化方法。以丹参为研究对象,将改良的色谱指数方程用于评价酚酸类成分的电泳分离性能,用粒子群优化算法对分离条件进行全局寻优,获得最佳的区带电泳分离条件(5.0 mmol/L硼砂,18.5 mmol/L磷酸二氢钠,6.1%乙腈,运行电压18.2 kV)。为进一步改善分离,在所获优化条件下添加50.0 mmol/L SDS,在胶束电动毛细管色谱分离模式下使酚酸类成分(原儿茶醛、丹参素、丹酚酸B等)得到更好分离。本方法准确可靠,可推广应用于其他复杂化学体系的毛细管电泳分离条件优化。     

Inhibition of Metalloproteinase Activity by Chinese Formulations Used to Treat Inflammatory Diseases

Introduction Matrixmetalloproteinases(MMPs)areaclassof zinc requiringextracellularendopeptidasesthatcanto getherdegradeallcomponentsoftheextracellularma trixandbasementmembranes[1—3].Theyplayimpor tantrolesinconnectivetissueremodeling,occurringin normalb…     

Light Intensity and Photoperiod Affect Growth and Nutritional Quality of Brassica Microgreens

We explored the effects of different light intensities and photoperiods on the growth, nutritional quality and antioxidant properties of two Brassicaceae microgreens (cabbage Brassica oleracea L. and Chinese kale Brassica alboglabra Bailey). There were two experiments: (1) four photosynthetic photon flux densities (PPFD) of 30, 50, 70 or 90 μmoL·m⁻²·s⁻¹ with red:blue:green = 1:1:1 light-emitting diodes (LEDs); (2) five photoperiods of 12, 14, 16, 18 or 20 h·d⁻¹. With the increase of light intensity, the hypocotyl length of cabbage and Chinese kale microgreens shortened. PPFD of 90 μmol·m⁻²·s⁻¹ was beneficial to improve the nutritional quality of cabbage microgreens, which had higher contents of chlorophyll, carotenoids, soluble sugar, soluble protein and vitamin C, as well as increased antioxidant capacity. The optimal PPFD for Chinese kale microgreens was 70 μmol·m⁻²·s⁻¹. Increasing light intensity could increase the antioxidant capacity of cabbage and Chinese kale microgreens, while not significantly affecting glucosinolate (GS) content. The dry and fresh weight of cabbage and Chinese kale microgreens were maximized with a 14-h·d⁻¹ photoperiod. The chlorophyll, carotenoid and soluble protein content in cabbage and Chinese kale microgreens were highest for a 16-h·d⁻¹ photoperiod. The lowest total GS content was found in cabbage microgreens under a 12-h·d⁻¹ photoperiod and in Chinese kale microgreens under 16-h·d⁻¹ photoperiod. In conclusion, the photoperiod of 14~16 h·d⁻¹, and 90 μmol·m⁻²·s⁻¹ and 70 μmol·m⁻²·s⁻¹ PPFD for cabbage and Chinese kale microgreens, respectively, were optimal for cultivation.     

卷积神经网络用于近红外光谱古筝面板木材分级

目前,我国乐器制作行业在古筝面板用木材等级的筛选上主要依赖于技师主观评判,但此法缺少科学理论的依据,效率低,客观性及出材率的提高等方面受到限制,无法满足乐器市场的大量需求。实现古筝面板用木材快速、智能化的分级工作是一个急需解决的课题。近红外光谱非常适用于测量含氢的有机物质。古筝面板木材主要化学成分的化学键均由含氢基团组成,不同等级板材的化学成分存在差异,这些差异反映在近红外光谱中,为判断木材等级提供了可能。同时卷积神经网络对非线性数据具有较强的特征提取能力,所以提出一种应用卷积神经网络模型对光谱数据进行分析的方法,进而判别木材的等级。应用了Savitzky Golay一阶、二阶微分两种预处理方法和核主成分分析、连续投影算法两种数据压缩方法,通过所设计的卷积神经网络模型以样本识别准确率和模型构建过程中的损失值作为判定指标选出最佳预处理和数据压缩方法。为了提高模型提取分析光谱数据的能力和避免过拟合现象,应用了多通道卷积核、批量归一化和early stopping策略,将通过两层卷积层提取的特征信息送入全连接层,从而充分提取剩余信息,通过Softmax函数获得板材的最终预测等级,从而确定了最终模型。最终Savitzky Golay一阶微分和核主成分分析为最佳数据处理方法,同时得出用于区分不同等级的古筝面板用木材的主要关键谱带,分别为1 163~1 243, 1 346~1 375和1 525~1 584 nm。将该模型应用于测试集样本,古筝面板用木材的等级识别准确率为95.5%。实验结果表明所提出的方法可以高效地处理光谱数据,有效识别区分不同等级的古筝面板用木材的关键特征,从而为广阔的乐器市场提供一定的技术支持。     

Structure and Processing Properties of Nine Yam (Dioscorea opposita Thunb) Starches from South China: A Comparison Study

In order to explore the processing and application potential of Chinese yam starch, nine kinds of Chinese yam starch (GY11, GY5, GY2, GXPY, LCY, SFY, MPY, SYPY, ASY) from South China were collected and characterized. The chemical composition, rheological properties, thermal properties, and in vitro starch digestion were compared, and the correlation between the structure and processing properties of these yam starches was analyzed using Pearson correlation. The results show that GY2 had the highest amylose content of 28.70%. All the yam starches were similarly elliptical, and all the yam starch gels showed pseudoplastic behavior. Yam starches showed similar pasting temperatures and resistant starch content, but SYPY showed the largest particle size (28.4 μm), SFY showed the highest setback (2712.33 cp), and LCY showed the highest peak viscosity (6145.67 cp) and breakdown (2672.33 cp). In addition, these yam starches also showed different crystal types (A-type, B-type, C-type), relative crystallinity (26.54–31.48%), the ratios of 1045/1022 cm⁻¹ (0.836–1.213), pasting properties, and rheological properties, so the yam starches have different application potentials. The rheological and pasting properties were related to the structural properties of starch, such as DI, Mw, and particle size, and were also closely related to the thermodynamic properties. The appropriate processing methods and purposes of the processed products of these yam starches can be selected according to their characteristics.     

荧光淬灭和加强理论公式合理性的热力学分析

通过荧光法在不同温度下研究了3种第三代头孢新药: 盐酸头孢吡肟、头孢匹胺和头孢唑肟钠与人血清白蛋白(HSA)和牛血清白蛋白(BSA)的作用, 分别应用荧光淬灭和荧光加强理论公式计算了它们的结合常数等, 进而分别计算了它们的热力学函数. 因对应于不同的理论公式得出的K_A值并不完全相同, 由此得到它们相应的热力学参数也有所不同. 本文对这些热力学数据的差异进行了分析比较, 结果表明: 基于荧光加强理论公式(4)获得的热力学数据显示更为合理. 因而我们建议, 即使在研究受体-底物的荧光淬灭反应时, 采用荧光加强理论公式(4)可以获得更符合实际的结果.