Further New Diterpenoids as PTP1B Inhibitors from the Xisha Soft Coral Sinularia polydactyla.
Fei YeZheng-Dan ZhuYu-Cheng GuJia LiWei-Liang ZhuYue-Wei GuoPublished in: Marine drugs (2018)
A new prenyleudesmane type diterpene, sinupol (8), and a new capnosane type diterpenoid, sinulacetate (9), were isolated from the Xisha soft coral Sinularia polydactyla along with five known related diterpenes (4-7 and 10). Their structures, including absolute configurations, were determined by extensive spectroscopic analysis, the comparison of their NMR data with those of related compounds, and time-dependent density functional theory electronic circular dichroism (TDDFT ECD) calculations. Both new compounds (8 and 9) exhibited promising inhibitory activity against protein tyrosine phosphatase 1B (PTP1B), a potential drug target for the treatment of type II diabetes and obesity.
Keyphrases
- density functional theory
- molecular dynamics
- type diabetes
- high resolution
- cardiovascular disease
- magnetic resonance
- weight loss
- molecular docking
- big data
- protein protein
- emergency department
- molecular dynamics simulations
- glycemic control
- mass spectrometry
- adipose tissue
- deep learning
- combination therapy
- small molecule
- artificial intelligence
- data analysis