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(Reference retrieved automatically from Web of Science through information on FAPESP grant and its corresponding number as mentioned in the publication by the authors.)

Dereplication of Natural Products Using GC-TOF Mass Spectrometry: Improved Metabolite Identification by Spectral Deconvolution Ratio Analysis

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Neto, Fausto Carnevale [1, 2] ; Pilon, Alan C. [2] ; Selegato, Denise M. [2] ; Freire, Rafael T. [2, 3] ; Gu, Haiwei [4, 5] ; Raftery, Daniel [4, 6] ; Lopes, Norberto P. [1] ; Castro-Gamboa, Ian [2]
Total Authors: 8
[1] Univ Sao Paulo, Fac Ciencias Farmaceut Ribeirao Preto, Dept Fis & Quim, Nucleo Pesquisas Prod Nat & Sintet, Ribeirao Preto - Brazil
[2] Univ Estadual Paulista UNESP, Inst Quim, Dept Quim Organ, Nulcleo Bioensaios Biossintese & Ecofisiol Prod N, Araraquara - Brazil
[3] Univ Sao Paulo, Inst Fis Sao Carlos, Ctr Imagens & Espectroscopia In Vivo Ressonancia, Sao Carlos, SP - Brazil
[4] Univ Washington, Northwest Metabol Res Ctr, Dept Anesthesiol & Pain Med, Seattle, WA 98195 - USA
[5] East China Inst Technol, Jiangxi Key Lab Mass Spectrometry & Instrumentat, Nanchang, Jiangxi - Peoples R China
[6] Fred Hutchinson Canc Res Ctr, Publ Hlth Sci Div, 1124 Columbia St, Seattle, WA 98104 - USA
Total Affiliations: 6
Document type: Journal article
Web of Science Citations: 5

Dereplication based on hyphenated techniques has been extensively applied in plant metabolomics, thereby avoiding re-isolation of known natural products. However, due to the complex nature of biological samples and their large concentration range, dereplication requires the use of chemometric tools to comprehensively extract information from the acquired data. In this work we developed a reliable GC-MS-based method for the identification of non-targeted plant metabolites by combining the Ratio Analysis of Mass Spectrometry deconvolution tool (RAMSY) with Automated Mass Spectral Deconvolution and Identification System software (AMDIS). Plants species from Solanaceae, Chrysobalanaceae and Euphorbiaceae were selected as model systems due to their molecular diversity, ethnopharmacological potential, and economical value. The samples were analyzed by GC-MS after methoximation and silylation reactions. Dereplication was initiated with the use of a factorial design of experiments to determine the best AMDIS configuration for each sample, considering linear retention indices and mass spectral data. A heuristic factor (CDF, compound detection factor) was developed and applied to the AMDIS results in order to decrease the false-positive rates. Despite the enhancement in deconvolution and peak identification, the empirical AMDIS method was not able to fully deconvolute all GC-peaks, leading to low MF values and/or missing metabolites. RAMSY was applied as a complementary deconvolution method to AMDIS to peaks exhibiting substantial overlap, resulting in recovery of low-intensity co-eluted ions. The results from this combination of optimized AMDIS with RAMSY attested to the ability of this approach as an improved dereplication method for complex biological samples such as plant extracts. (AU)

FAPESP's process: 03/02176-7 - Conservation and sustainable use of the diversity from Cerrado and Atlantic Forest: chemical diversity and prospecting for potential drugs - phase II
Grantee:Vanderlan da Silva Bolzani
Support type: BIOTA-FAPESP Program - Thematic Grants
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 type: Scholarships in Brazil - Doctorate (Direct)
FAPESP's process: 10/17935-4 - Development of analytical methods of dereplication by NMR and multivaried analysis of metabolomic profile from Solanaceae species with bioactive potential
Grantee:Alan Cesar Pilon
Support type: Scholarships in Brazil - Doctorate