Species Prioritization Based on Spectral Dissimilarity: A Case Study of Polyporoid Fungal Species,Journal of Natural Products

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Species Prioritization Based on Spectral Dissimilarity: A Case Study of Polyporoid Fungal Species
Journal of Natural Products ( IF 3.3 ) Pub Date : 2021-02-02 , DOI: 10.1021/acs.jnatprod.0c00977
Huong T Pham ₁ , Kwang Ho Lee ₂ , Eunah Jeong ₁ , Sunmin Woo _{1,

3} , Jinsuh Yu ₁ , Woo-Young Kim ₁ , Young Woon Lim ₄ , Ki Hyun Kim ₂ , Kyo Bin Kang ₁

Affiliation

Biological species collections are critical for natural product drug discovery programs. However, prioritization of target species in massive collections remains difficult. Here, we introduce an untargeted metabolomics-based prioritization workflow that uses MS/MS molecular networking to estimate scaffold-level distribution. As a demonstration, we applied the workflow to 40 polyporoid fungal species. Nine species were prioritized as candidates based on the chemical structural and compositional similarity (CSCS) metric. Most of the selected species showed relatively higher richness and uniqueness of metabolites than those of the others. Cryptoporus volvatus, one of the prioritized species, was investigated further. The chemical profiles of the extracts of C. volvatus culture and fruiting bodies were compared, and it was shown that derivative-level diversity was higher in the fruiting bodies; meanwhile, scaffold-level diversity was similar. This showed that the compounds found from a cultured fungus can also be isolated in wild mushrooms. Targeted isolation of the fruiting body extract yielded three unknown (1–3) and six known (4–9) cryptoporic acid derivatives, which are drimane-type sesquiterpenes with isocitric acid moieties that have been reported in this species. Cryptoporic acid T (1) is a trimeric cryptoporic acid reported for the first time. Compounds 2 and 5 exhibited cytotoxicity against HCT-116 cell lines with IC₅₀ values of 4.3 and 3.6 μM, respectively.

中文翻译：

基于光谱差异的物种优先排序：多孔真菌物种的案例研究

生物物种收藏对于天然产物药物发现计划至关重要。然而，在大规模收集中对目标物种进行优先排序仍然很困难。在这里，我们介绍了一种基于非靶向代谢组学的优先化工作流程，该工作流程使用 MS/MS 分子网络来估计支架水平分布。作为演示，我们将工作流程应用于 40 种多孔真菌物种。根据化学结构和成分相似性 (CSCS) 指标，九个物种被优先考虑为候选物种。与其他物种相比，大多数选择的物种表现出相对较高的代谢物丰富度和独特性。Cryptoporus volvatus是优先考虑的物种之一，被进一步调查。C. volvatus提取物的化学特征比较培养和子实体，结果表明子实体的衍生物水平多样性较高；与此同时，支架级的多样性是相似的。这表明从培养的真菌中发现的化合物也可以从野生蘑菇中分离出来。子实体提取物的有针对性的隔离，得到三个未知（1 - 3）和6个已知的（4 - 9）cryptoporic酸衍生物，其是drimane型倍半萜烯与已报道的在该物种异柠檬酸部分。隐孔酸T( 1 )是首次报道的三聚体隐孔酸。化合物2和5对 HCT-116 细胞系表现出细胞毒性，IC ₅₀值分别为 4.3 和 3.6 μM。

更新日期：2021-02-26

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