GNPS

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ftp://massive-ftp.ucsd.edu/v02/MSV000083197/primary200OK0000MetabolomicsKyo Bin KangXevo G2 Q-TofSelaginella Tamariscina (ncbitaxon:137178)https://massive.ucsd.edu/ProteoSAFe/dataset.jsp?task=fb445e0de4d045fab7723130a13e18fekbkang@sookmyung.ac.krSookmyung Women's UniversityGNPS7MS:1002864 - No post-translational-modifications are included in the identified peptides of this datasetSelaginellins are unique pigments found in the genus Selaginella, the largest genus of Lycopodiophyta. Recent studies reported that some selaginellin analogues have potent phosphodiesterase-4 (PDE4) inhibitory activity. In this study, the chemical diversity of natural selaginellin derivatives was revealed by an MS/MS molecular networking-based dereplication of the Selaginella tamariscina extract. It led to the prioritization of chromatographic peaks predicted as previously unknown selaginellin derivatives. Targeted isolation of these compounds afforded two unusual selaginellin analogues with a 1H,3H-dibenzo[de,h]isochromene skeleton, namely, selariscins A (1) and B (2), along with eight new diarylfluorene derivatives, selaginpulvilins M-T (3-10), and five known analogues, 11-15. The absolute configurations of 1, 2, and 8-10 were elucidated by spectroscopic data analyses including computational electronic circular dichroism data. Compounds 1 and 3-10 showed PDE4 inhibitory activity with IC50 values in the range of 2.8-33.8 μM, and their binding modes are suggested by a molecular docking study.Molecular Networking Reveals the Chemical Diversity of Selaginellin Derivatives, Natural Phosphodiesterase-4 Inhibitors from Selaginella tamariscina.Woo Sunmin S, Kang Kyo Bin KB, Kim Jinwoong J, Sung Sang Hyun SH0falseSelaginella tamariscina GNPS-based dereplicationThis is a dataset used for the dereplication of selaginellin derivatives from Selaginella tamariscina.Fri Dec 07 00:37:00 GMT 2018MSV00008319731244143