分子网络:一种有效的工具,用于发现和识别天然产品
Yongjian Wang1, Yadan Wang2, Zhongmou Zhang3
1National Institutes for Food and Drug Control, Beijing 102629, China; Hebei University of Chinese Medicine, Shijiazhuang 050091, China.
Journal of pharmaceutical and biomedical analysis
|February 27, 2025
概括
分子网络 (MN) 有助于自然产品 (NP) 的发现. 本综述详细介绍了MN工具和结构性注释方法,以提高药物开发中的NP识别效率.
科学领域:
- 化学 化学 化学
- 药理学 药理学 是一个学科.
- 生物信息学是一种生物信息学.
背景情况:
- 自然产品 (NPs) 对药物开发至关重要,但它们的发现往往是偶然的,识别方法缺乏精度.
- 利用二次质谱的分子网络 (MN) 正在成为NP分离,净化和结构识别的强大工具.
- 许多新的MN工具仍然未得到充分利用,因此需要全面的概述.
研究的目的:
- 为自然产品 (NP) 发现提供已建立和新型分子网络 (MN) 工具的详细审查.
- 使用植物化学和代谢学中的应用来比较各种MN工具的范围和可靠性.
- 介绍和分类12个结构注释工具,总结它们的优点,缺点和适用于不同复合结构的适用性.
主要方法:
- 对有关分子网络 (MN) 原则,工作流程和应用的现有文献进行系统审查.
- 基于其在植物化学和代谢学中的应用,对九种不同的MN工具进行比较分析.
- 用于识别自然产品的十二种结构注释工具的分类和评估.
主要成果:
- 详细解释了基本的和八种新型的MN工具,包括它们的原则和工作流程.
- 通过植物化学和代谢学案例研究来评估MN工具的可靠性.
- 基于它们在识别各种复合结构方面的有效性,对12种结构注释工具的分类.
结论:
- 分子网络 (MN) 显著提高了自然产品 (NP) 发现和识别的效率.
- 本综述为研究人员提供了宝贵的资源,比较了MN工具和结构性注释方法.
- 未来的方向强调开发先进的计算工具,以进一步优化NP研究.
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