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Article

The Three Pillars of Natural Product Dereplication. Alkaloids from the Bulbs of Urceolina peruviana (C. Presl) J.F. Macbr. as a Preliminary Test Case

1
Department of Pharmacy and Biotechnology, University of Bologna, 40126 Bologna, Italy
2
Université de Reims Champagne Ardenne, CNRS, ICMR UMR 7312, 51097 Reims, France
3
School of Computer Science and Informatics, De Montfort University, Leicester LE1 9BH, UK
*
Author to whom correspondence should be addressed.
Academic Editors: Young Hae Choi, Young Pyo Jang, Yuntao Dai and Luis Francisco Salomé-Abarca
Molecules 2021, 26(3), 637; https://doi.org/10.3390/molecules26030637
Received: 17 December 2020 / Revised: 20 January 2021 / Accepted: 22 January 2021 / Published: 26 January 2021
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 Urceolina peruviana, 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. View Full-Text
Keywords: natural products; dereplication; databases; spectroscopy; taxonomy; molecular structures natural products; dereplication; databases; spectroscopy; taxonomy; molecular structures
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MDPI and ACS Style

Lianza, M.; Leroy, R.; Machado Rodrigues, C.; Borie, N.; Sayagh, C.; Remy, S.; Kuhn, S.; Renault, J.-H.; Nuzillard, J.-M. The Three Pillars of Natural Product Dereplication. Alkaloids from the Bulbs of Urceolina peruviana (C. Presl) J.F. Macbr. as a Preliminary Test Case. Molecules 2021, 26, 637. https://doi.org/10.3390/molecules26030637

AMA Style

Lianza M, Leroy R, Machado Rodrigues C, Borie N, Sayagh C, Remy S, Kuhn S, Renault J-H, Nuzillard J-M. The Three Pillars of Natural Product Dereplication. Alkaloids from the Bulbs of Urceolina peruviana (C. Presl) J.F. Macbr. as a Preliminary Test Case. Molecules. 2021; 26(3):637. https://doi.org/10.3390/molecules26030637

Chicago/Turabian Style

Lianza, Mariacaterina, Ritchy Leroy, Carine Machado Rodrigues, Nicolas Borie, Charlotte Sayagh, Simon Remy, Stefan Kuhn, Jean-Hugues Renault, and Jean-Marc Nuzillard. 2021. "The Three Pillars of Natural Product Dereplication. Alkaloids from the Bulbs of Urceolina peruviana (C. Presl) J.F. Macbr. as a Preliminary Test Case" Molecules 26, no. 3: 637. https://doi.org/10.3390/molecules26030637

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