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Molecular Networking as a Dereplication Strategy

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Autor(es):
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Yang, Jane Y. [1] ; Sanchez, Laura M. [2] ; Rath, Christopher M. [2] ; Liu, Xueting [3] ; Boudreau, Paul D. [4] ; Bruns, Nicole [4] ; Glukhov, Evgenia [4] ; Wodtke, Anne [4] ; de Felicio, Rafael [4, 5] ; Fenner, Amanda [4] ; Wong, Weng Ruh [6] ; Linington, Roger G. [6] ; Zhang, Lixin [3] ; Debonsi, Hosana M. [5] ; Gerwick, William H. [4] ; Dorrestein, Pieter C. [2, 1]
Número total de Autores: 16
Afiliação do(s) autor(es):
[1] Univ Calif San Diego, Dept Chem & Biochem, La Jolla, CA 92093 - USA
[2] Univ Calif San Diego, Skaggs Sch Pharm & Pharmaceut Sci, La Jolla, CA 92093 - USA
[3] Chinese Acad Sci, Inst Microbiol, Key Lab Pathogen Microbiol & Immuno, Beijing 100190 - Peoples R China
[4] Univ Calif San Diego, Scripps Inst Oceanog, Ctr Marine Biotechnol & Biomed, La Jolla, CA 92093 - USA
[5] Univ Sao Paulo, Fac Ciencias Farmaceut Ribeirao Preto, Dept Fis & Quim, Nucleo Pesquisaem Prod Nat & Sintet, BR-14040903 Sao Paulo - Brazil
[6] Univ Calif Santa Cruz, Dept Chem & Biochem, Santa Cruz, CA 95064 - USA
Número total de Afiliações: 6
Tipo de documento: Artigo Científico
Fonte: Journal of Natural Products; v. 76, n. 9, p. 1686-1699, SEP 2013.
Citações Web of Science: 190
Resumo

A major goal in natural product discovery programs is to rapidly dereplicate known entities from complex biological extracts. We demonstrate here that molecular networking, an approach that organizes MS/MS data based on chemical similarity, is a powerful complement to traditional dereplication strategies. Successful dereplication with molecular networks requires MS/MS spectra of the natural product mixture along with MS/MS spectra of known standards, synthetic compounds, or well-characterized organisms, preferably organized into robust databases. This approach can accommodate different ionization platforms, enabling cross correlations of MS/MS data from ambient ionization, direct infusion, and LC-based methods. Molecular networking not only dereplicates known molecules from complex mixtures, it also captures related analogues, a challenge for many other dereplication strategies. To illustrate its utility as a dereplication tool, we apply mass spectrometry-based molecular networking to a diverse array of marine and terrestrial microbial samples, illustrating the dereplication of 58 molecules including analogues. (AU)

Processo FAPESP: 12/00246-7 - Modulação química epigenética de culturas de cianobactérias marinhas
Beneficiário:Rafael de Felício
Modalidade de apoio: Bolsas no Exterior - Estágio de Pesquisa - Doutorado