绘制Helichrysum代谢组图:通过人工智能引导的LC-MS/MS工作流来发现物种特异性化学物质
Motseoa Mariam Lephatsi1, Mpho Susan Choene1, Abidemi Paul Kappo1
1Research Centre for Plant Metabolomics, Department of Biochemistry, University of Johannesburg, Auckland Park, Johannesburg 2006, South Africa. motseoal@uj.ac.za.
Molecular omics
|November 10, 2025
概括
计算代谢学揭示了三种药用Helichrysum物种的丰富化学特征. 不同的提取方法增强了代谢组覆盖范围,揭示了潜在的药物发现化合物,如烯和脂质.
科学领域:
- 植物化学和自然产品发现
- 计算代谢学计算代谢学
- 药理学是指药理学,即药理学是指药理学.
背景情况:
- 许多南非本土的Helichrysum物种具有已知的药用特性,但缺乏全面的化学表征.
- 了解研究不足的Helichrysum物种的植物化学对于识别用于药物发现的新型自然产品至关重要.
研究的目的:
- 通过计算来描述三种研究较少的药用Helichrysum物种的代谢景观:H. italicum,H. petiolare和H. splendidum.
- 探索不同溶剂提取方法对代谢组覆盖面的影响.
- 在研究物种中识别不同的化学特征.
主要方法:
- 使用,乙烯酸乙烯和甲醇提取代谢物.
- 使用液体染色学-并联质谱法 (LC-MS/MS) 进行分析.
- 通过分子网络 (MN) 策略进行数据挖掘和分析.
主要成果:
- 多种提取溶剂显著改善了Helichrysum物种的代谢覆盖范围.
- 代谢组富含烯胺,脂质和类似脂质的分子,表明潜在的生物活性.
- 在H. italicum,H. petiolare和H. splendidum之间观察到黄类葡萄糖和三类蛋白质配置的明显差异.
结论:
- 对Helichrysum物种进行全面的植物化学表征对于天然产品药物发现至关重要.
- 这项研究提供了详细的洞察力,用于定义这三种Helichrysum物种代谢物的化学类别.
- 这些发现凸显了Helichrysum作为药用化合物的宝贵来源的潜力.
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