Development of a Pattern Recognition and Dereplication Software applied to Nuclear Magnetic Resonance Spectroscopy.

• Grant number: 11/21623-0
• Support Opportunities: Scholarships in Brazil - Doctorate
• Start date: May 01, 2012
• End date: July 31, 2014
• Field of knowledge: Physical Sciences and Mathematics - Chemistry - Organic Chemistry
• Principal Investigator: Ian Castro-Gamboa
• Grantee: Rafael Teixeira Freire
• Host Institution: Instituto de Química (IQ). Universidade Estadual Paulista (UNESP). Campus de Araraquara. Araraquara , SP, Brazil
• Associated scholarship(s): 12/22206-7 - Metabolomic analysis of associated endophytic fungi from Senna spectabilis using NMR and computational dereplication models, BE.EP.DR

Abstract

Natural products are compounds derived from natural sources such as plants, animal and microorganisms. It is an important source of diverse molecules in which many of them have a high pharmacological potential as well as for the designing of new drugs. In the reductionist view, in which classical phytochemistry studies are included, one of the most exhaustive and difficult steps is the structural elucidation and the identification of compounds presented on these organisms. There are many techniques to help with rapid characterization of known compounds (dereplication), but the lack of organized data is one of the major drawbacks in natural products and medicinal chemistry research. Based on this bottleneck, the aim of this work was to create a new pattern recognition and dereplication software based on NMR data using the MATLAB platform. In order to do that, we built a database of NMR peaks, inspired by two online database (HMDB and MMCD). Also, the NMR data from 15 years of the endophytes studies from NuBBE's research group was included. This final database has over 6000 files and 1344 compounds. With the application of this new software, it became easier to elucidate and identify molecules even if they are not present in the database. This was possible through the development of a new fingerprint technique based on the similarity profiles acquired by a new pattern recognition function and the use of multivariate analysis. The objectives proposed in this research project were achieved by the interdisciplinary collaboration in the areas of computational, statistical, spectroscopy, and natural products chemistry.

Scientific publications

(References retrieved automatically from Web of Science and SciELO through information on FAPESP grants and their corresponding numbers as mentioned in the publications by the authors)

DENISE M. SELEGATO; RAFAEL T. FREIRE; ALBERTO TANNÚS; IAN CASTRO-GAMBOA. New Dereplication Method Applied to NMR-Based Metabolomics on Different Fusarium Species Isolated from Rhizosphere of Senna spectabilis. Journal of the Brazilian Chemical Society, v. 27, n. 8, p. 1421-1431, 2016-08-00. (13/07600-3, 14/05935-0, 11/21623-0, 12/22206-7)