Fundación MEDINA, Centro de Excelencia en Investigación de Medicamentos Innovadores en Andalucía, Parque Tecnológico de Ciencias de La Salud, Avda. del Conocimiento 34, 18016, Armilla, Granada, Spain.
Prog Chem Org Nat Prod. 2024;124:1-56. doi: 10.1007/978-3-031-59567-7_1.
The development of efficient methods for dereplication has been critical in the re-emergence of the research in natural products as a source of drug leads. Current dereplication workflows rapidly identify already known bioactive secondary metabolites in the early stages of any drug discovery screening campaign based on natural extracts or enriched fractions. Two main factors have driven the evolution of natural products dereplication over the last decades. First, the availability of both commercial and public large databases of natural products containing the key annotations against which the biological and chemical data derived from the studied sample are searched for. Second, the considerable improvement achieved in analytical technologies (including instrumentation and software tools) employed to obtain robust and precise chemical information (particularly spectroscopic signatures) on the compounds present in the bioactive natural product samples. This chapter describes the main methods of dereplication, which rely on the combined use of large natural product databases and spectral libraries, alongside the information obtained from chromatographic, UV-Vis, MS, and NMR spectroscopic analyses of the samples of interest.
高效的去复制品开发方法对于重新兴起的天然产物作为药物先导的研究至关重要。当前的去复制品工作流程基于天然提取物或富集馏分，在药物发现筛选活动的早期阶段快速识别已经已知的生物活性次生代谢物。过去几十年中，有两个主要因素推动了天然产物去复制品的发展。首先，商业和公共大型天然产物数据库的可用性，其中包含关键注释，可用于搜索从研究样本中获得的生物和化学数据。其次，在分析技术（包括仪器和软件工具）方面取得了相当大的改进，这些技术用于获取生物活性天然产物样品中存在的化合物的稳健和精确的化学信息（特别是光谱特征）。本章描述了去复制品的主要方法，这些方法依赖于大型天然产物数据库和光谱库的组合使用，以及从感兴趣样品的色谱、UV-Vis、MS 和 NMR 光谱分析中获得的信息。
