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首页> 外文期刊>Mass Spectrometry Letters >High-Throughput Active Compound Discovery using Correlations between Activity and Mass Profiles
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High-Throughput Active Compound Discovery using Correlations between Activity and Mass Profiles

机译:使用活性和质量曲线之间的相关性进行高通量活性化合物发现

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The active components in a plant extract can be represented as mass profiles. We introduce here a new, multi-compound discovery method known as Scaling of Correlations between Activity and Mass Profiles (SCAMP). In this method, a correlation coefficient is used to quantify similarities between the extract activity and mass profiles. The method was evaluated by first measuring the anti-oxidation activity of eleven fractions of an Astragali Radix extract using DPPH assays. Next, 15 T Fouriertransform ion cyclotron resonance (FT-ICR) MS was employed to generate mass profiles of the eleven fractions. A comparison of correlation coefficients indicated two compounds at m/z 285.076 and 286.076 that were strong antioxidants. Principal component analyses of these profiles yielded the same result. FT-ICR MS, which offers a mass resolving power of 500,000, was used to discern isotopic fine structures and indicated that the molecular formula corresponding to the peak at m/z 285.076 was . SCAMP in combination with high-resolution MS can be applied to any type of mixture to study pharmacological activity and is a powerful tool for active compound discovery in plant extract studies.
机译:植物提取物中的活性成分可以表示为质量概况。我们在这里介绍一种新的,多化合物发现方法,称为活动量与质量分布之间的相关标度(SCAMP)。在这种方法中,相关系数用于量化提取物活性和质量曲线之间的相似性。首先通过使用DPPH测定法测定黄芪提取物的11个馏分的抗氧化活性来评估该方法。接下来,采用15 T傅里叶变换离子回旋共振(FT-ICR)MS生成这11个馏分的质量曲线。相关系数的比较表明,m / z 285.076和286.076的两种化合物是强抗氧化剂。这些配置文件的主成分分析得出相同的结果。 FT-ICR MS可提供500,000的质量分辨能力,用于分辨同位素的精细结构,并表明与m / z 285.076峰相对应的分子式为。 SCAMP与高分辨率MS结合可以应用于任何类型的混合物,以研究药理活性,并且是在植物提取物研究中发现活性化合物的有力工具。

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