Planta Med 2015; 81 - PW_14
DOI: 10.1055/s-0035-1565638

The establishment of a natural products database from the Brazilian Biodiversity

M Valli 1, AC Pilon 1, ME Pinto 1, AC Dametto 1, BL Cunha 1, L Bortoletto 1, N Felix 1, T Kuriki 1, LD Figueira 1, AD Andricopulo 2, I Castro-Gamboa 1, VS Bolzani 1
  • 1NuBBE – Sao Paulo State Univ., Institute of Chemistry, Araraquara, Brazil
  • 2LQMC – Univ. of São Paulo, Institute of Physics, Sao Carlos, Brazil

The diversity of natural products provides unique chemical scaffolds that have been used as templates for medicinal chemistry and drug discovery. Nevertheless, the lack of organized data is still one of the drawbacks for the new advances on natural products and medicinal chemistry. Recently we reported the organization of the first database containing botanical, chemical, and biological information of the secondary metabolites isolated from species of Cerrado and Atlantic Forest, by NuBBE during 15 years of research (NuBBEDB, http://nubbe.iq.unesp.br/nubbeDB.html) [1]. The compilation of secondary metabolites data is of great value, especially concerning several molecular parameters, useful for natural products drug discovery. This database has recently established a link with the Royal Society of Chemistry, and thus all information available in NuBBEDB can additionally be accessed in ChemSpider database. Considering the impact of the NuBBEDB [2], our recent efforts concern the inclusion of the secondary metabolites of the Brazilian biodiversity species. The new platform has an additional functionality that will provide simulated spectroscopic data (1H and 13C NMR) for all the reported compounds, which is developed using the highly accurate algorithms of the ACD/NMR Predictors together with an integration algorithm in Matlab. NuBBEDB is an original initiative aimed at cataloguing natural products of the Brazilian biodiversity, providing all this knowledge in a standardized and useful manner for studies on dereplication, metabolomics, computational screening and design of novel bioactive compounds.

Acknowledgement: Cnpq, Fapesp and Capes.

References:

[1] Valli M, Santos RN, Figueira LD, Nakajima CH, Andricopulo AD, Bolzani VS. Development of a natural products database from the biodiversity of Brazil. J Nat Prod 2013; 76: 439 – 444

[2] Harvey AL, Edrada-Ebel R, Quinn RJ. The re-emergence of natural products for drug discovery in the genomics era. Nat Rev Drug Disc 2015; 14: 111 – 129