Anticancer Structure-activity Relationships and Potential Target Exploration of the Natural Product Gypsogenin

Combined with molecular docking and molecular dynamic (MD) simulation, the derivative directions and structure-activity relationships of the compounds were initially explored. Nineteen gypsogenin derivatives were synthesized and screened for cytotoxic activities. Their structures were established using IR, H-1 NMR, C-13 NMR, and LC-MS spectroscopic data. In the CCK-8 assays, most of the compounds displayed good cytotoxicity in the low mu M range for several human tumor cell lines (A549, MCF-7 and LOVO). The bioassay test suggested that most of these derivatives showed antitumor activities. In particular, some compounds posed moderate antitumor activity. They may be related to start the process of apoptosis and lead to cell death.