Department of Pharmacy and Biotechnology, University of Bologna, 40126 Bologna, Italy.
Université de Reims Champagne Ardenne, CNRS, ICMR UMR 7312, 51097 Reims, France.
Molecules. 2021 Jan 26;26(3):637. doi: 10.3390/molecules26030637.
The role and importance of the identification of natural products are discussed in the perspective of the study of secondary metabolites. The rapid identification of already reported compounds, or structural dereplication, is recognized as a key element in natural product chemistry. The biological taxonomy of metabolite producing organisms, the knowledge of metabolite molecular structures, and the availability of metabolite spectroscopic signatures are considered as the three pillars of structural dereplication. The role and the construction of databases is illustrated by references to the KNApSAcK, UNPD, CSEARCH, and COCONUT databases, and by the importance of calculated taxonomic and spectroscopic data as substitutes for missing or lost original ones. Two NMR-based tools, the PNMRNP database that derives from UNPD, and KnapsackSearch, a database generator that provides taxonomically focused libraries of compounds, are proposed to the community of natural product chemists. The study of the alkaloids from , a plant from the Andes used in traditional medicine for antibacterial and anticancer actions, has given the opportunity to test different approaches to dereplication, favoring the use of publicly available data sources.
从次生代谢产物研究的角度讨论了天然产物的作用和重要性。已报道化合物的快速鉴定，或结构去重，被认为是天然产物化学的关键要素。代谢产物产生生物的生物分类学、代谢产物分子结构的知识以及代谢产物光谱特征的可获得性被视为结构去重的三个支柱。通过引用 KNApSAcK、UNPD、CSEARCH 和 COCONUT 数据库来说明数据库的作用和构建，并强调计算出的分类和光谱数据作为缺失或丢失原始数据的替代品的重要性。向天然产物化学家社区提出了两种基于 NMR 的工具，即源自 UNPD 的 PNMRNP 数据库和 KnapsackSearch，这是一种数据库生成器，可提供针对特定分类的化合物库。从安第斯山脉用于抗菌和抗癌作用的传统药物的植物中提取的生物碱的研究提供了测试不同去重方法的机会，有利于使用公开可用的数据源。
