茶叶的1H NMR指纹图谱研究

用¹H NMR分析测定35种从福建、云南、广州、江西等地采集及购买的不同种类的茶叶.检测出约20种物质,包括多种氨基酸、茶氨酸、多种儿茶素(表没食子儿茶素(EGC)、表儿茶素(EC)、表没食子儿茶素没食子酸酯（EGCG）、表儿茶素没食子酸酯（ECG）和一些未知的儿茶素)、蔗糖、未知糖类、脂肪酸、 咖啡因等.所得谱图经主成分分析,实现了不同种类的茶叶以及铁观音产地的区分,并且发现了引起区分的化学成分：红茶和黑茶与绿茶和乌龙茶相比,部分氨基酸和一些未知成分的含量较高,而儿茶素的含量较低;安溪西坪铁观音与安溪祥华和感德铁观音相比,部分氨基酸、咖啡因、EGCG、ECG以及一些未知成分的含量较高,而EC、EGC含量相对低.另外,谱图的聚类分析也显示了与主成分分析类似的结果.     

色谱指纹图谱组合相似度的算法

色谱指纹图谱相似度是评价中药质量稳定性的有效手段之一,其中向量夹角余弦相似度应用最为广泛。但是当色谱峰面积分布范围宽时,夹角余弦对数据的差异响应不灵敏。以土茯苓色谱指纹图谱数据为实例证实了当两样本数据间比例相差较大时,夹角余弦相似度对共有峰和非共有峰响应的灵敏程度相差很大。组合相似度在共有峰的夹角余弦相似度基础上纳入了非共有峰的影响,分别计算非共有峰和共有峰对相似度的贡献,并以最大峰比例同态性为指标,确定非共有峰的合适权重。基于样本峰面积数据建立的组合相似度模型能灵敏地反映待测样本与参照样本内在成分的峰比例变化,适合衡量多个药材样本间的相似程度,已成为评价药材质量相似度的新方法。     

毛细管电泳指纹图谱及毛细管电泳-质谱联用在中药质量控制中的作用

以作者多年从事毛细管电泳、毛细管电泳-质谱联用及其指纹图谱对中药的研究成果为基础,介绍了毛细管电泳实验条件的优化方法、毛细管电泳指纹图谱的研究方法与评价方法及其在中药质量控制中的作用。     

Isolation and In Silico Anti-SARS-CoV-2 Papain-Like Protease Potentialities of Two Rare 2-Phenoxychromone Derivatives from Artemisia spp.

Two rare 2-phenoxychromone derivatives, 6-demethoxy-4`-O-capillarsine (1) and tenuflorin C (2), were isolated from the areal parts of Artemisia commutata and A. glauca, respectively, for the first time. Being rare in nature, the inhibition potentialities of 1 and 2 against SARS-CoV-2 was investigated using multistage in silico techniques. At first, molecular similarity and fingerprint studies were conducted for 1 and 2 against co-crystallized ligands of eight different COVID-19 enzymes. The carried-out studies indicated the similarity of 1 and 2 with TTT, the co-crystallized ligand of COVID-19 Papain-Like Protease (PLP), (PDB ID: 3E9S). Therefore, molecular docking studies of 1 and 2 against the PLP were carried out and revealed correct binding inside the active site exhibiting binding energies of −18.86 and −18.37 Kcal/mol, respectively. Further, in silico ADMET in addition to toxicity evaluation of 1 and 2 against seven models indicated the general safety and the likeness of 1 and 2 to be drugs. Lastly, to authenticate the binding and to investigate the thermodynamic characters, molecular dynamics (MD) simulation studies were conducted on 1 and PLP.     

磷光碳点粉末的合成及其在抗背景干扰的潜指纹成像中的应用

以乙二胺、磷酸和硼酸为反应物,采用水热法制备了荧光碳点(CDs)溶液,进一步加热水热反应溶液,获得了磷光CDs粉末。利用X射线衍射(XRD)、透射电子显微镜(TEM)、X射线光电子能谱(XPS)、紫外可见(UV-Vis)吸收光谱和光致发光光谱等对CDs的结构、形貌和尺寸、表面基团与化学组成以及光学特性进行了表征。结果表明,合成的CDs粉末为无定型碳,形貌为单分散的近球形,尺寸分布在 3.78~7.64 nm范围之内,其表面存在大量的 N、P和 B杂原子基团。CDs粉末在 365 nm紫外光照射下呈现明亮的蓝色荧光,关闭激发光后,呈现长达10 s的绿色室温磷光。该CDs粉末可作为指纹试剂应用于具有复杂背景图案且有强荧光发射基质表面的潜指纹(LFPs)显现。显现后的LFPs在激发光关闭后均呈现明亮完整的磷光指纹图谱,指纹细节特征清晰可辨,有效消除了背景图案与背景荧光干扰。同时,制备的CDs粉末对不同干扰背景客体表面老化7 d的LFPs也能够显现出清晰可识别的磷光指纹图谱。     

The effect of structural redundancy in validation sets on virtual screening performance

The performance of a classification model is often assessed in terms of how well it separates a set of known observations into appropriate classes. If the validation sets used for such analyses are redundant due to bias in sampling, the relevance of the conclusions drawn to prospective work in which new kinds of positives are sought may be compromised. In the case of the various virtual screening techniques used in modern drug discovery, such bias generally appears as over‐representation of particular structural subclasses in the test set. We show how clustering by substructural similarity, followed by applying arithmetic and harmonic weighting schemes to receiver operating characteristic (ROC) curves, can be used to identify validation sets that are biased due to such redundancies. This can be accomplished qualitatively by direct examination or quantitatively by comparing the areas under the respective linear or semilog curves (AUCs or pAUCs). Copyright © 2009 John Wiley & Sons, Ltd.     

Quantitative analysis combined with chromatographic fingerprint and antioxidant activities for the comprehensive evaluation of Compound Danshen Tablets

The composition of traditional Chinese medicine is extremely complex, so it is difficult to ensure quality consistency. We took Compound Danshen Tablets as the object of the study, by using high‐performance liquid chromatography to establish multiwavelength fusion fingerprints. Characteristic fingerprints of 30 batches of samples were generated at four wavelengths and evaluated by systematic quantified fingerprint method. An on‐line antioxidant determination method was used for the determination of the antioxidant components in Compound Danshen Tablets. The fingerprint analysis of the marker compounds can reflect the content of the marker compounds, which were determined by using the external standard method. This study elucidated that multiwavelength fusion fingerprint profiles and multiple markers compound analysis in conjunction with the assay of antioxidant activity offered a reliable and efficient approach to quantitatively evaluate the quality consistency of the traditional Chinese medicine and herbal preparations.     

基于~1H NMR指纹图谱结合多变量分析的地沟油检测方法

地沟油事件是中国近期发生的严重食品安全事故,而针对地沟油的检测目前尚无非常有效的方法报道.本研究对60种市售植物油和地沟油样品分别进行了核磁H谱测定,建立了12个鉴别指标,采用聚类分析技术对样品进行聚类分析,并将样品分为8大类,建立了判别函数.将未知样品的1H NMR数据代入判别函数,可检测和判别未知油的来源和品质.将该方法应用于两次盲测共69个样品,结果显示,两次盲测的正确率分别为91.9%和93.8%,可作为食用油品质检测的重要参考.     

Multiplex mass spectrometry imaging for latent fingerprints

We have previously developed in‐parallel data acquisition of orbitrap mass spectrometry (MS) and ion trap MS and/or MS/MS scans for matrix‐assisted laser desorption/ionization MS imaging (MSI) to obtain rich chemical information in less data acquisition time. In the present study, we demonstrate a novel application of this multiplex MSI methodology for latent fingerprints. In a single imaging experiment, we could obtain chemical images of various endogenous and exogenous compounds, along with simultaneous MS/MS images of a few selected compounds. This work confirms the usefulness of multiplex MSI to explore chemical markers when the sample specimen is very limited. Copyright © 2013 John Wiley & Sons, Ltd.     

SOURCE PROFILES AND FINGERPRINTS OF FINE AND COARSE SANDS RESUSPENDED FROM SOILS SAMPLED IN CENTRAL INNER MONGOLIA

Fingerprints and source profiles of fine and coarse sands that originate from Central Inner Mongolia during Asian continental sandstorms （ACS） can be used to identify the odgin of Asian sands and to trace them as they travel downwind. Soil samples collected at various land surfaces in Central Inner Mongolia were resuspended using a dry powder atomizer in an enclosure chamber. The resuspended sands were then sampled by two dichotomous samplers situated at the bottom of the enclosure chamber for fine （PM2 5） and coarse （PM2.5-10） sands, respectively. The chemical composition of sands, including water-soluble ionic species, metallic contents, and carbonaceous contents, were further analyzed. Results from resuspension tests indicated that the soils contained considerably more coarse particles than fine Moreover, Mg, K, Al, and Fe in coarse sand had strong correlations with each other. The ratio of Mg, K. Fe （or Al） to Al （or Fe） and OC/EC in the coarse sands can be used as the fingerprints of Asian sands originating from Central Inner Mongolia.