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Updated: May 25, 2025

Mass Spectrometry-Guided Genome Mining as a Tool to Uncover Novel Natural Products

Mass Spectrometry-Guided Genome Mining as a Tool to Uncover Novel Natural Products

Published on: March 12, 2020

一种系统的方法来发现新的自然产品架构,使用数据库衍生的相对质谱缺陷和分子网络

Hyo Moon Cho¹, Eleonora Boccia², Rahim Rajwani¹

¹Laboratory of Bioorganic Chemistry, National Institute of Diabetes and Digestive and Kidney Diseases, National Institutes of Health, Bethesda, Maryland 20892, United States.

|February 28, 2025

概括

这项研究引入了一种新的方法,结合了分子网络和质量缺陷分析,以发现新的天然产品. 该方法导致了沙漠细菌中巴西氨酸A和相关化合物的鉴定,展示了增强的结构新奇发现.

科学领域:

自然产品的发现自然产品的发现
质谱测量质量谱测量
化学信息学化学信息学

背景情况:

质谱学 (MS) 的进步加速了从复杂混合物中自然产品的识别.
在代谢物库中仍然存在限制,以及用于识别已知和未知化合物的脱复制.
现有策略在分配结构和寻找新型代谢物方面扎.

研究的目的:

开发一个改进的工作流程,以发现具有高结构新性的新型天然产品.
克服当前MS数据分析和脱复制策略的局限性.
在发现的早期阶段优先识别新化合物.

主要方法:

结合分子网络与MS数据库衍生的质量缺陷分析.
利用了从开源数据库计算的相对质量缺陷 (RMDs) 来分类未知的代谢物.
使用辅助数据 (UV,MS/MS) 和RMD之间的不一致性来标记潜在的新骨架.

主要成果:

发现了巴西林A,一种来自Nocardia brasiliensis*的新型18个分子化物.
通过全基因组测序提出了巴西林A的假定生物合成途径.
使用绝对质量缺陷过 (AMDF) 识别了29种类似物,从而分离了巴西林辛B-D.
使用光谱数据和量子化学计算,完全阐明了巴西 (1-4) 的结构.
巴西林辛A对*Mycobacterium smegmatis*和*Streptococcus australis*表现出强烈的活性.

结论:

这种RMD辅助的方法有效地优先考虑发现结构新的自然产品.
这种方法增强了新化合物的识别,包括像巴西林A.A.这样的宏类化合物.
发现的巴西林具有显著的抗菌活性,突出显示了它们的治疗潜力.

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