一种MassQL集成的分子网络方法,用于生物活性循环的发现和亚结构注释
Tim Berger1, Judith Alenfelder2, Sophie Steinmüller2
1Institute for Pharmaceutical Biology and Biotechnology, Department of Pharmacy, Philipps-University Marburg, Robert-Koch-Straße 4, 35037 Marburg, Germany.
Journal of natural products
|February 22, 2024
概括
研究人员从海洋真菌中发现了新的循环四甲,内分离物E和F. 恩多利德F显示为氨酸血管压素V1A受体的对抗剂的潜力.
科学领域:
- 自然产品化学 自然产品化学
- 海洋微生物学 海洋微生物学
- 药理学 药理学 是一个学科.
背景情况:
- 海洋海绵衍生的真菌是独特的专门代谢物的来源.
- 菌种*Stachylidium bicolor* 293 K04产生循环四甲,称为内化物.
- 内分类含有罕见的氨基酸*N*-甲基-3-(3-基) - 氨酸,这是一个独特的结构特征.
研究的目的:
- 使用Mass Spec查询语言 (MassQL) 和分子网络识别新型内类类似物.
- 为了分离和阐明新的含有proline的内分离物的结构.
- 为了研究新发现的内分泌物质的药理活性.
主要方法:
- 使用的质量规格查询语言 (MassQL) 用于在串联质谱数据中进行定制的断片模式搜索.
- 集成的MassQL查询与分子网络用于亚结构分析.
- 执行了针对性隔离和结构阐明内化物E和F的目标隔离.
主要成果:
- 成功识别和表征了两种新的含proline的内化物,指定内化物E (1) 和内化物F (2).
- 恩多利德F对阿尔金因压素V1A受体表现出中度的对抗活性.
- 恩多利德E对同一个受体没有显著的对抗活性.
结论:
- MassQL和分子网络的结合是有效的发现复杂的自然产品,如内化物.
- 恩多利德F是一种具有潜在治疗意义的新型化合物,其原因是它与阿尔金因血管压素V1A受体的相互作用.
- 对内分离物质的进一步研究可能会产生针对G蛋白结合受体的新药学药物.
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