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Swinhoeisterols from the South China Sea Sponge Theonella swinhoei.

Jiao LiHua TangTibor KurtánAttila MándiChun-Lin ZhuangLi SuGui-Liang ZhengWen Zhang
Published in: Journal of natural products (2018)
Swinhoeisterols C-F (1-4), four new steroids having a rearranged 6/6/5/7 ring system, were isolated from the Xisha sponge Theonella swinhoei, together with the known analogue swinhoeisterol A (5). Their structures were determined based on spectroscopic analysis, TDDFT-ECD and optical rotation calculations, and biogenetic correlations. In an in vitro assay, compound 1 showed an inhibitory effect on (h)p300 with an IC50 value of 8.8 μM, whereas compounds 2-4 were not active.
Keyphrases
  • high resolution
  • molecular docking
  • density functional theory
  • high throughput
  • molecular dynamics simulations
  • monte carlo