一个集成的3-M工作流程,用于加快自然产品的注释:Demonorops draco中的黄类素作为一个案例研究
Wenxiang Fan1, Ziwei Li1, Longchan Liu1
1The MOE Key Laboratory of Standardization of Chinese Medicines, Shanghai Key Laboratory of Compound Chinese Medicines, and SATCM Key Laboratory of New Resources and Quality Evaluation of Chinese Medicines, Institute of Chinese Materia Medica, Shanghai University of Traditional Chinese Medicine, Shanghai, 201203, China.
Talanta
|October 5, 2024
概括
这项研究介绍了一种3M策略,它结合了质量缺陷过器,分子指纹和分子网络,以进行高效的天然产品分析. 该方法成功地在Daemonorops draco.中识别了108种黄和新型化合物.
科学领域:
- 自然产品 化学 化学
- 计算化学计算化学
- 代谢学 代谢学 代谢学
背景情况:
- 有效的代谢物注释和脱复制对于天然产品开发至关重要,特别是对于缺乏参考标准的危植物.
- 高分辨率质谱学 (LC-HRMS) 已经推进了代谢物表征,但由于数据冗余和有限的数据库,它面临着挑战.
- 对于复杂的天然产品混合物,现有的复制能力往往是不够的.
研究的目的:
- 开发和验证一个集成的计算策略,以有效地注释和去复制来自资源危植物的代谢物.
- 通过使用Daemonorops draco.展示拟议的3M策略 (质量缺陷过器,分子指纹,分子网络) 的实用性.
- 加速发现和表征复杂的天然产品提取物中的黄素及其衍生物.
主要方法:
- 采用了一个集成的3M策略,结合了质量缺陷过器 (MDF),分子指纹和分子网络.
- 预先定义的黄酸MDF窗户被用于将MS1峰值降低85%在Daemonorops draco提取物中.
- 用SIRIUS机器学习平台和补充的集群工具 (FBMN,t-SNE) 来进行新的注释,结构阐明和复制.
主要成果:
- 3-M策略显著降低了光谱数据的复杂性,MS1峰值从10,043下降到1,585.
- 在Daemonorops draco.中共发现了108种黄类,18种黄衍生物和54种黄寡合物.
- 在Daemonorops draco中首次报告了25个化合物,突出了该工作流的发现潜力.
结论:
- 拟议的3M综合注释策略有效地解决了复杂天然产品代谢物分析方面的挑战.
- 这种计算工作流便于在危植物物种中快速注释和选亚类代谢物,特别是黄类代谢物.
- 该方法验证了将MDF,分子指纹和分子网络用于天然产品发现和开发的实用性.
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