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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