Exploration of Trichoderma spirale chemical classes employing GNPS

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  • Presentation type: Sessão Coordenada IC - Aluno de graduação
  • Track: Produtos Naturais - QPN
  • Keywords: Trichoderma spirale; special metabolites; chemical class; MolNetEnhacer; GNPS;
  • 1 Universidade Federal de Mato Grosso (UFMT)

Exploration of Trichoderma spirale chemical classes employing GNPS

Arielly Celestino Rodrigues Santos

Universidade Federal de Mato Grosso (UFMT)

Abstract

Mass spectrometry is a technique used to identify compounds in undirected metabolomics  experiments. Due to the reference spectra absence, most molecules cannot be identified and many spectra cannot be used. In this context, the MolNetEnhacer (https://ccms- ucsd.github.io/GNPSDocumentation/molnetenhancer/), a method that was implemented on the GNPS platform (http://gnps.ucsd.edu), to accelerate the chemical structural annotation in complex
matrix combining mass spectral molecular networks, fragmentation patterns and in silico annotations, providing a more comprehensive chemical overview of spectral data. This tool allows analysing the chemical classes and subclasses in the molecular networking. Based on the predominant chemical classes present in a plant extract, significantly increases the ability to provide explanations for the matrix biological behaviour, as well as assessing whether molecular families are of particular interest for the research objective. Therefore, in this work, the MolNetEnhacer tool was employed to track and identify the chemical classes contained in Trichoderma spirale (Ts) ethyl acetate extract, which has biological potential already described in the literature as bioherbicide, antioxidant, antimicrobial, antifungal, antibactericide, antitumor and larvicide using LC/Q-TOF-MS/MS and the GNPS platform (http://gnps.ucsd.edu). There were identified 111 compounds of 14 chemical classes in the network using MolNetEnhancer, where molecular families are mainly described as azoles, benzene and derivatives, carboxylic acids and derivatives, cinnamic acids and derivatives, diazines, fatty acids, flavonoids, oxanes, pirans, phenolic ethers, prenol lipids, pyrimidine nucleosides, organooxygen compounds, steroids and derivatives.
 

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Author

Arielly Celestino Rodrigues Santos

Fico muito grata por ter gostado do trabalho 😊

Bom, como eu ressaltei na apresentação para fazer o MolNetEnhacer você precisa das 3 ferramentas ( molecular networking (único obrigatório), entrada de anotação in silico (opcional) e o MS2LDA (opcional)). Você precisa realizar as três análises antes de fazer o MolNetEnhacer. Para facilitar a análise MolNetEnhancer de trabalhos de rede molecular processados, em "Visualizações avançadas - Visualizações experimentais" existe um botão Melhorar com MolNetEnhancer que o levará diretamente para a página de análise de anotação de classe química MolNetEnhancer com o GNPS Task ID pré-preenchido. As informações detalhadas são encontradas nesse site do GNPS (https://ccms-ucsd.github.io/GNPSDocumentation/molnetenhancer/#molnetenhancer-output-files). O artigo de criação contém muitas informações que podem te auxiliar (https://doi.org/10.3390/metabo9070144).

Essa ferramenta parte do pressuposto de que moléculas estruturalmente semelhantes (análogos) geram espectros de fragmentação que podem ser agrupados de acordo com as classes químicas presentes na amostra biológica.