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Targeted isolation of selaginellin derivatives using molecular networking strategy enhanced by in silico annotation

Authors
Woo, S.Kang, K. B.Kim, J.
Issue Date
Dec-2019
Publisher
GEORG THIEME VERLAG KG
Citation
PLANTA MEDICA, v.85, no.18, pp 1467 - 1467
Pages
1
Journal Title
PLANTA MEDICA
Volume
85
Number
18
Start Page
1467
End Page
1467
URI
https://scholarworks.sookmyung.ac.kr/handle/2020.sw.sookmyung/2704
DOI
10.1055/s-0039-3399844
ISSN
0032-0943
1439-0221
Abstract
Selaginellins, unique pigments found in the genus Selaginella, were reported as potent phosphodiesterase-4 (PDE4) inhibitors in recent studies. To isolate diverse natural selaginellin derivatives, we applied a MS/MS based molecular networking strategy enhanced by in silico structural annotation to the Selaginella tamariscina extracts. It led to the prioritization of chromatographic peaks predicted as previously unknown selaginellin derivatives. As a result, we could isolate ten unknown compounds containing two unusual selaginellin analogs with 1H,3H-dibenzo[de,h]isochromene skeleton named selariscins A (1) and B (2) along with eight diarylfluorene derivatives, selaginpulvilins M−T (3−10). The absolute configurations were elucidated by computational electronic circular dichroism (ECD) spectral calculations. Some isolates showed PDE4 inhibitory activity with IC50 values in the range of 2.8−33.8 μM, and their binding modes were suggested using a molecular docking study.
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