建筑块提取器:一个MS/MS数据挖掘工具,用于有针对性地发现具有特定特征的自然产品
Dafu Zhu1,2,3, Jie Yuan4, Quanqi Yue5
1School of Life Science and Technology, ShanghaiTech University, Shanghai 201203, China.
Analytical chemistry
|July 10, 2023
概括
一个新的软件工具自动化了MS/MS数据挖掘自然产品,发现了Artemisia heptapotamica*中的9种新化合物. 一种化合物对A型流感有抗病毒活性.
科学领域:
- 自然产品化学 自然产品化学
- 质谱测量质量谱测量
- 计算化学计算化学
背景情况:
- 调查自然产品化学空间至关重要,但具有挑战性,特别是自动化MS/MS数据挖掘.
- 现有的方法与基于结构的自动化数据挖掘对复杂的自然产品进行斗争.
研究的目的:
- 开发一个用户友好的MS/MS数据挖掘程序,用于自动提取用户定义的功能.
- 整合产品离子丰富度和顺序中性损失特征作为增强分析的基石.
- 发现新的自然产品并评估它们的生物活动.
主要方法:
- 开发"建筑块提取器",一个新的MS/MS数据挖掘软件.
- 整合特征性产物离子,中性损失,它们的丰富性和顺序中性损失特征.
- 使用该工具来分析Artemisia heptapotamica*的提取物.
主要成果:
- 发现了9个以前未被描述的,来自*Artemisia heptapotamica*的六二二元体.
- 鉴定了artemiheptolide I (9) 具有*体外*抑制流感A (H3N2) 的特征 (IC50 = 8.01 ± 6.19 μM).
- 两种已知的瓜伊阿诺利德衍生物 (16和17) 对多种流感菌株表现出显著的抗病毒活性.
结论:
- "建筑块提取器"工具显著提高了新型自然产品的发现.
- 该策略有效地识别特定的分子碎片,改善LC-MS/MS注释.
- 这种方法对于天然产品研究和药物发现具有广泛的适用性.
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