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A High-resolution MS MS/MS and UV Database of Fungal Secondary Metabolites as a Dereplication Protocol for Bioactive Natural Products

机译：高分辨率的MSMS / MS和UV真菌次级代谢产物数据库作为生物活性天然产物的重复复制方案

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摘要

A major problem in the discovery of new biologically active compounds from natural products is the re-isolation of known compounds. Such re-isolations waste time and resources, distracting chemists from more promising leads. To address this problem, dereplication strategies are needed that enable crude extracts to be screened for the presence of known compounds before isolation efforts are initiated. In a project to identify anticancer drug leads from filamentous fungi, a significant dereplication challenge arises, as the taxonomy of the source materials are rarely known, and, thus, the literature cannot be probed to identify likely known compounds. An ultra-performance liquid chromatography-photodiode array-high-resolution tandem mass spectrometric (UPLC-PDA-HRMS-MS/MS) method was developed for dereplication of fungal secondary metabolites in crude culture extracts. A database was constructed by recording HRMS and MS/MS spectra of fungal metabolites, utilizing both positive- and negative-ionization modes. Additional details, such as UV-absorption maxima and retention times, were also recorded. Small-scale cultures that showed cytotoxic activities were dereplicated before engaging in the scale-up or purification processes. Using these methods, approximately 50% of the cytotoxic extracts could be eliminated from further study after the confident identification of known compounds. The specific attributes of this dereplication methodology include a focus on bioactive secondary metabolites from fungi, the use of a 10-min chromatographic method, and the inclusion of both HRMS and MS/MS data.
机译：从天然产物中发现新的生物活性化合物的主要问题是已知化合物的重新分离。这样的重新隔离浪费了时间和资源，使化学家无法从更有希望的潜在客户中分散注意力。为了解决这个问题，需要采取重复复制策略，以便能够在启动分离工作之前就粗提物进行筛查是否存在已知化合物。在鉴定来自丝状真菌的抗癌药物前导物的项目中，出现了重大的重复复制挑战，因为原料的分类法很少为人所知，因此无法探究文献来鉴定可能的已知化合物。建立了一种超高效液相色谱-光电二极管阵列-高分辨率串联质谱（UPLC-PDA-HRMS-MS / MS）方法，用于粗培养提取物中真菌次生代谢物的去复制。通过使用正电离和负电离模式记录真菌代谢物的HRMS和MS / MS光谱来构建数据库。还记录了其他详细信息，例如最大紫外线吸收和保留时间。具有细胞毒性活性的小规模培养物在进行放大或纯化过程之前应重复复制。使用这些方法，在确定已知化合物后，可以从进一步的研究中消除大约50％的细胞毒性提取物。这种重复数据删除方法的特定属性包括关注真菌的生物活性次生代谢产物，使用10分钟色谱法以及同时包括HRMS和MS / MS数据。

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