NMR spectroscopy and chemometrics as a tool for anti-TNFα activity screening in crude extracts of grapes and other berries.
NMR spectroscopy and chemometrics as a tool for anti-TNFα activity screening in crude extracts of grapes and other berries.
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DOI：
10.1007/s11306-012-0406-8
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发表时间：
2012-12
期刊：
影响因子：
3.6
通讯作者：
Choi, Young Hae
中科院分区：
文献类型：
--
作者：
Ali, Kashif;Iqbal, Muzamal;Korthout, Henrie A. A. J.;Maltese, Federica;Fortes, Ana Margarida;Pais, Maria Salome;Verpoorte, Robert;Choi, Young Hae
天然植物提取物中活性成分的鉴定提供了很大的优势。本研究采用核磁共振和化学计量学方法对不同类型浆果的体外抗TNF α活性进行了筛选。应用固相萃取，并测试所得水、甲醇-水（1：1）和甲醇级分的活性。甲醇-水馏分含有大部分酚类化合物，并表现出显着高于其他两个馏分的活性。在本研究的第二阶段，从'Trincadeira'，'Touriga Nacional'和'Aragonês'的葡萄，在四个发展阶段进行了代谢分类和测试的TNFα抑制。发现葡萄发育的初始阶段，绿色和veraison，与成熟后期和收获阶段相比，对TNFα的产生更有活性。在品种中，Touriga Nacional被认为是最有效的抑制剂。采用基于潜在结构投影的不同多变量数据分析算法，将NMR和TNFα抑制数据关联起来。预测图中的变量重要性表明，像槲皮素、杨梅素、（+）-儿茶素、（-）-表儿茶素、咖啡酸盐和可可酸盐等酚类物质与高活性呈正相关。这项工作证明了NMR光谱与化学计量学相结合的巨大潜力，用于筛选大量的粗提取物，研究不同变量对活性的影响，并识别复杂混合物中的活性化合物，如植物提取物。本文的在线版本（doi：10.1007/s11306-012-0406-8）包含补充材料，可供授权用户使用。
The identification of active ingredients in crude plant extracts offers great advantages. In this study, nuclear magnetic resonance and chemometrics were used for the screening of in vitro anti-TNFα activity in different berry types. Solid phase extraction was applied and the resulting water, methanol–water (1:1), and methanol fractions were tested for the activity. The methanol–water fraction contained most of the phenolics and showed significantly higher activity than the other two fractions. In the second phase of this study, grapes from ‘Trincadeira’, ‘Touriga Nacional’, and ‘Aragonês’, at four developmental stages were metabolically classified and tested for the TNFα inhibition. The initial stages of grape development, green and veraison, were found more active against TNFα production as compared to the later ripe and harvest stages. Among the cultivars, ‘Touriga Nacional’ was found to be the most potent inhibitor. Different multivariate data analyses algorithms based on projections to latent structures were applied to correlate the NMR and TNFα inhibition data. The variable importance in the projections plot showed that phenolics like quercetin, myricetin, (+)-catechin, (−)-epicatechin, caftarate, and coutarate, were positively correlated with high activity. This work demonstrates the great potential of NMR spectroscopy in combination with chemometrics for the screening of large set of crude extracts, to study the effects of different variables on the activity, and identifying active compounds in complex mixtures like plant extracts. The online version of this article (doi:10.1007/s11306-012-0406-8) contains supplementary material, which is available to authorized users.
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DOI：
10.1111/j.1755-0238.1995.tb00086.x
发表时间：
1995-01-01
影响因子：
2.8
作者：
Coombe, B. G.
通讯作者：
Coombe, B. G.
影响因子：
7.7
作者：
Ali, Kashif;Maltese, Federica;Verpoorte, Robert
通讯作者：
Verpoorte, Robert
影响因子：
6.1
作者：
Ali, Kashif;Maltese, Federica;Verpoorte, Robert
通讯作者：
Verpoorte, Robert
影响因子：
64.8
作者：
Baur, Joseph A.;Pearson, Kevin J.;Sinclair, David A.
通讯作者：
Sinclair, David A.
影响因子：
6.1
作者：
Dixon, Richard A.;Gang, David R.;Seiber, James N.
通讯作者：
Seiber, James N.