New Dereplication Method Applied to NMR-Based Metabolomics on Different Fusarium Species Isolated from Rhizosphere of Senna spectabilis

Author(s)

Denise M. Selegato ^[1] ; Rafael T. Freire ^[2] ; Alberto Tannús ^[3] ; Ian Castro-Gamboa ^[4]

Affiliation

^[1] Universidade Estadual Paulista "Júlio de Mesquita Filho". Instituto de Química. Núcleo de Bioensaios, Biossíntese e Ecofisiologia de Produtos Naturais - Brasil

^[2] Universidade de São Paulo. Instituto de Física. Centro de Imagens e Espectroscopia in vivo por Ressonância Magnética - Brasil

^[3] Universidade de São Paulo. Instituto de Física. Centro de Imagens e Espectroscopia in vivo por Ressonância Magnética - Brasil

^[4] Universidade Estadual Paulista "Júlio de Mesquita Filho". Instituto de Química. Núcleo de Bioensaios, Biossíntese e Ecofisiologia de Produtos Naturais - Brasil

• Document type: Journal article
• Source: Journal of the Brazilian Chemical Society; v. 27, n. 8, p. 1421-1431, 2016-08-00.

Abstract

The search for new sources of natural products steadily increased the use of bioinformatic tools that enabled efficient analysis of complex matrices. In this context, dereplication methods emerged as a fast way of identifying known compounds, accelerating the identification of bioactive chemotypes. Although 1H NMR is widely used as an analytical technique, few studies have been reported using it as a dereplication tool, primarily because of the spectral complexity. This work aims to create a new computational method that analyses 1H NMR data from Fusarium solani and F. oxysporum isolated from Senna spectabilis's rhizosphere through principal component analysis (PCA). The algorithm uses loading values to select important peaks that distinguish both species in PCA, allowing compound dereplication, even in highly similar profiles. As a result, the method, associated with other NMR experiments and information from an in-house Fusarium's metabolite library was able to distinguish different mycotoxins produced by both fungi, identifying fusaric acid and beauvericin for F. oxysporum and the depsipeptide HA23 from F. solani. (AU)

• FAPESP's process: 12/22206-7 - Metabolomic analysis of associated endophytic fungi from Senna spectabilis using NMR and computational dereplication models
• Grantee: Rafael Teixeira Freire
• Support Opportunities: Scholarships abroad - Research Internship - Doctorate
• FAPESP's process: 11/21623-0 - Development of a Pattern Recognition and Dereplication Software applied to Nuclear Magnetic Resonance Spectroscopy.
• Grantee: Rafael Teixeira Freire
• Support Opportunities: Scholarships in Brazil - Doctorate
• FAPESP's process: 13/07600-3 - CIBFar - Center for Innovation in Biodiversity and Drug Discovery
• Grantee: Glaucius Oliva
• Support Opportunities: Research Grants - Research, Innovation and Dissemination Centers - RIDC
• FAPESP's process: 14/05935-0 - Co-culture of microorganisms isolated from the rhizosphere of Senna spectabilis aiming to produce new bioactive metabolites
• Grantee: Denise Medeiros Selegato
• Support Opportunities: Scholarships in Brazil - Doctorate (Direct)