Guided isolation of daphnane-type diterpenes from Daphne genkwa by molecular network strategies

A molecular networking-guided study on the Daphne genkwa Sieb. et Zucc led to the isolation of twelve daphnane-type diterpenoids including four undescribed compounds, yuanhuakines A-D. Their structures were elucidated by spectroscopic analyses, ECD calculations, and single-crystal X-ray diffraction analysis. All isolates were evaluated for their inhibitory activity against the A549, Hep3B, and MCF-7 cell lines. The majority of compounds inhibited A549 cells with IC50 values ranging from 7.77 to 20.56 mu M, and their structure-activity relationship is preliminarily discussed. Five of these compounds were selected for further experiments, and they appear to inhibit A549 cell lines by inducing apoptosis.

Automated summary

A molecular networking-guided study successfully isolated twelve daphnane-type diterpenoids, including four undescribed compounds, from Daphne genkwa Sieb. et Zucc. The structures of these compounds were determined through spectroscopic analyses, ECD calculations, and single-crystal X-ray diffraction analysis. The isolates demonstrated inhibitory activity against A549 cells, with IC50 values ranging from 7.77 to 20.56 μM, and a preliminary discussion on their structure-activity relationship was conducted. Further experiments revealed that five of these compounds appeared to inhibit A549 cell lines by inducing apoptosis.