Fourteen undescribed diterpenoids, including eleven lathyrane diterpenoids wallathyanes A-K (1-11) and three ent-isopimarane diterpenoids wallisopiranes A-C (12-14), together with fourteen known analogues 15-28, were obtained from the whole plant of Euphorbia wallichii. Their chemical structures were elucidated by spectroscopic data analysis, experimental electronic circular dichroism measurements, and X-ray crystallography. Bioactivity screening indicated that compound 2 exhibited an inhibitory effect on NO generation in LPS-stimulated RAW264.7 macrophage cells with an IC 50 value of 4.76 ± 1.08 μM. The network pharmacology and molecular docking studies also revealed that compound 2 can bind with the potential targets GRB, AKT1, MAPK1, MAPK14, HSP90AA1, PIK3R1, PIK3CB, PRKACA, SRC, CASP3, RXRA, PTPNA11, ZAP70, and PRKC of inflammation.
Keyphrases
- molecular docking
- data analysis
- signaling pathway
- oxidative stress
- induced apoptosis
- molecular dynamics simulations
- pi k akt
- high resolution
- cell cycle arrest
- cell proliferation
- inflammatory response
- adipose tissue
- heat shock protein
- tyrosine kinase
- heat shock
- endoplasmic reticulum stress
- magnetic resonance
- dual energy
- network analysis