Marine Drugs Marine Drugs 2020, 18(2), 84

New Eunicellin-Type Diterpenes from the Panamanian Octocoral Briareum

asbestinum

Marcelino Gutiérrez , Ricardo Santamaría, José Félix Gómez-Reyes, Héctor M. Guzmán, Javier Avila-Román, Virginia Motilva, Elena Talero.

Abstract:

Gorgonian octocorals are considered a prolific source of second-ary metabolites with a wide range of biological activities, includ-ing anti-inflammatory activity. In particular, the genus Briareum is known for producing a wealth of diterpenes with complex chemical structures. The chemical study of the methanolic extract of Briareum asbestinum collected in Bocas del Toro, on the Carib-bean side of Panama, led to the isolation of three new eunicellin-type diterpenes: briarellin T (1), asbestinin 27 (2), asbestinin 28 (3) and the previously described asbestinin 17 (4). The structures of the new compounds were determined by extensive NMR analyses and HRMS. Anti-inflammatory activity assays showed a significant reduction of the pro-inflammatory cytokines TNF-α, IL-6, IL-1β and IL-8 as well as a downregulation of COX-2 expression in LPS-stimulated THP-1 macrophages. These findings support the potential use of these marine compounds as therapeutic agents in the treatment of inflammatory diseases.

Nature Protocols 2020 15, 1954–1991

Reproducible molecular networking of untargeted mass spectrometry data using GNPS

Allegra T. Aron, Emily C. Gentry, Kerry L. McPhail, Louis-Félix No-thias, Mélissa Nothias-Esposito, Amina Bouslimani, Daniel Petras, Julia M. Gauglitz, Nicole Sikora, Fernando Vargas, Justin J. J. van der Hooft, Madeleine Ernst, Kyo Bin Kang, Christine M. Aceves, Andrés Mauricio Caraballo-Rodríguez, Irina Koester, Kelly C. Weldon, Samuel Bertrand, Catherine Roullier, Kunyang Sun, Richard M. Tehan, Cristopher A. Boya P., Martin H. Christian, Mar-celino Gutiérrez, Aldo Moreno Ulloa, Javier Andres Tejeda Mora, Randy Mojica-Flores, Johant Lakey-Beitia, Victor Vásquez-Chaves, Yilue Zhang, Angela I. Calderón, Nicole Tayler, Robert A. Keyzers, Fidele Tugizimana, Nombuso Ndlovu, Alexander A. Aksenov, Alan K. Jarmusch, Robin Schmid, Andrew W. Tru-man, Nuno Bandeira, Mingxun Wang & Pieter C. Dorrestein.

Abstract:

Global Natural Product Social Molecular Networking (GNPS) is an interac-tive online small molecule–focused tandem mass spectrometry (MS2) data curation and analysis infrastructure. It is intended to provide as much chemical insight as possible into an untargeted MS2 dataset and to con-nect this chemical insight to the user’s underlying biological questions. This can be performed within one liquid chromatography (LC)-MS2 experi-ment or at the repository scale. GNPS-MassIVE is a public data reposi-tory for untargeted MS2 data with sample information (metadata) and annotated MS2 spectra. These publicly accessible data can be annotated and updated with the GNPS infrastructure keeping a continuous record of all changes. This knowledge is disseminated across all public data; it is a living dataset. Molecular networking—one of the main analysis tools used within the GNPS platform—creates a structured data table that reflects the molecular diversity captured in tandem mass spectrometry experiments by computing the relationships of the MS2 spectra as spectral similarity. This protocol provides step-by-step instructions for creating reproducible, high-quality molecular networks. For training purposes, the reader is led through a 90- to 120-min procedure that starts by recalling an example public dataset and its sample information and proceeds to creating and interpreting a molecular network. Each data analysis job can be shared or cloned to disseminate the knowledge gained, thus propagating informa-tion that can lead to the discovery of molecules, metabolic pathways, and ecosystem/community interactions..”