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Spectrum-effect relationship for anti-tumor activity of shikonins and shikonofurans in medicinal Zicao by UHPLC-MS/MS and chemometric approaches.
Journal of Chromatography B ( IF 2.8 ) Pub Date : 2019-12-05 , DOI: 10.1016/j.jchromb.2019.121924
Mei Liao 1 , Pan Yan 2 , Xuechen Liu 2 , Zhifeng Du 2 , Shuailong Jia 2 , Rahmetulla Aybek 3 , Aiqian Li 4 , Sulaiman Kaisa 3 , Hongliang Jiang 2
Affiliation  

Shikonin, shikonofuran and their derivatives are the main bioactive components of Zicao, a traditional Chinese medicine prepared with the dried roots of Lithospermum erythrorhizon, Arnebia euchroma or Arnebia guttata. To establish an efficient and sensitive method for studying material basis of Zicao, different scan modes of ultra-high performance liquid chromatography quadrupole time of flight tandem mass spectrometry (UHPLC-QTOF-MS/MS) and UHPLC triple quadrupole linear ion trap mass spectrometry (QTRAP-MS/MS) were incorporated to make full use of the sensitivity of multiple reaction monitoring (MRM) and overcome its disadvantages. A total of 73 shikonins and shikonofurans compounds were detected in Zicao utilizing various scanning modes. Thereafter the characteristic chemical profile for shikonins and shikonofurans was established based on UHPLC-QTRAP-MS/MS, which was subsequently used to study the spectrum-effect relationship by correlating the relative quantity of compounds and the anti-tumor activity. As a result, 27 compounds were screened as the main active components inhibiting HeLa cells by othogonal partial least square (OPLS). Among them, shikonin, acetylshikonin have been reported to inhibit HeLa cells previously, and β, β-dimethylacrylshikonin has been reported to be active component by other method. Those results showed that chemical characteristic profile combined with chemometric methods was efficient and reliable for discovery of material basis in TCM, especially trace active compounds.

中文翻译:

UHPLC-MS / MS和化学计量学方法研究紫草中紫草素和紫草呋喃的抗肿瘤活性的光谱效应关系。

紫草素,紫草呋喃及其衍生物是紫草的主要生物活性成分。紫草是用紫草,紫草或紫草的干燥根制成的中药。为了建立一种有效且灵敏的方法来研究紫草的物质基础,采用超高效液相色谱四极杆飞行时间串联质谱法(UHPLC-QTOF-MS / MS)和UHPLC三重四极杆线性离子阱质谱法(UHPLC-QTOF-MS / MS)的不同扫描模式结合使用QTRAP-MS / MS来充分利用多反应监测(MRM)的灵敏度并克服其缺点。使用各种扫描模式在紫草共检测到73种紫草素和紫草呋喃化合物。此后,基于UHPLC-QTRAP-MS / MS建立了紫草素和紫草呋喃的特征化学特征,随后通过将化合物的相对数量与抗肿瘤活性相关联,用于研究光谱效应关系。结果,通过正交偏最小二乘(OPLS)筛选了27种化合物作为抑制HeLa细胞的主要活性成分。在它们当中,先前已经报道了紫草素,乙酰基紫草素抑制HeLa细胞,并且已经报道β,β-二甲基丙烯酸紫草素是通过其他方法的活性成分。这些结果表明,化学特征谱与化学计量学方法相结合对于发现中药尤其是痕量活性化合物的物质基础是有效而可靠的。随后通过将化合物的相对数量与抗肿瘤活性相关联,来研究光谱效应关系。结果,通过正交偏最小二乘(OPLS)筛选了27种化合物作为抑制HeLa细胞的主要活性成分。在它们当中,先前已经报道了紫草素,乙酰基紫草素抑制HeLa细胞,并且已经报道β,β-二甲基丙烯酸紫草素是通过其他方法的活性成分。这些结果表明,化学特征谱与化学计量学方法相结合对于发现中药尤其是痕量活性化合物的物质基础是有效而可靠的。随后通过将化合物的相对数量与抗肿瘤活性相关联,来研究光谱效应关系。结果,通过正交偏最小二乘(OPLS)筛选了27种化合物作为抑制HeLa细胞的主要活性成分。其中,先前已有报道称紫草素,乙酰基紫草素可抑制HeLa细胞,另外据报道β,β-二甲基丙烯酸紫草素是活性成分。这些结果表明,化学特征谱与化学计量学方法相结合对于发现中药尤其是痕量活性化合物的物质基础是有效而可靠的。通过正交偏最小二乘(OPLS)筛选了27种化合物作为抑制HeLa细胞的主要活性成分。其中,先前已有报道称紫草素,乙酰基紫草素可抑制HeLa细胞,另外据报道β,β-二甲基丙烯酸紫草素是活性成分。这些结果表明,化学特征谱与化学计量学方法相结合对于发现中药尤其是痕量活性化合物的物质基础是有效而可靠的。通过正交偏最小二乘(OPLS)筛选了27种化合物作为抑制HeLa细胞的主要活性成分。其中,先前已有报道称紫草素,乙酰基紫草素可抑制HeLa细胞,另外据报道β,β-二甲基丙烯酸紫草素是活性成分。这些结果表明,化学特征谱与化学计量学方法相结合对于发现中药尤其是痕量活性化合物的物质基础是有效而可靠的。
更新日期:2019-12-05
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