Daphnane diterpenoids occurring in plants of the Thymelaeaceae are the focus of natural product drug discovery because of the wide range of their therapeutically biological activities. Considering the limited occurrence in some plants of the Thymelaeaceae, it is imperative to design a strategy for the target isolation of daphnane diterpenoids. In this study, a strategy was developed to filter the data using MZmine, generate the molecular network using the Global Natural Product Social Molecular Network Platform (GNPS), and determine the retention time of target compounds using MS-DIAL. Under the guidance of the approach which integrates the analysis of LC-MS/MS, compounds 1-5, representative diterpenoids from Daphne altaica Pall., were isolated. Their structures were determined through detailed spectroscopic analyses and ECD calculations. The growth-inhibitory activities of the isolated compounds against MCF-7, A549, and HepG2 cell lines was examined. Notably, compound 1 demonstrated the most noticeable cytotoxicity, exhibiting potent growth inhibition activities against A549 and HepG2 cells with IC50 values of 2.89 μM and 5.30 μM, respectively. Further morphological and staining analyses corroborated that compound 1 induced apoptosis in A549 and HepG2 cells, highlighting its potential as a bioactive agent.
Keywords: Cytotoxicity; GNPS; MS-DIAL; MZmine.
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