Molecular Networking as a Dereplication Strategy

Autor(es):Mostrar menos -

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]}

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

• 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