Design, synthesis, and molecular docking study of isopimaroyl 1,2,4-triazole-thioether derivatives as anti-tumor...

To develop highly effective natural anti-tumor agents, 12 isopimaroyl 1,2,4-triazole-thioether compounds were designed and synthesised. Anti-tumor activity tests showed that the majority of these target compounds exhibited moderate to excellent inhibitory effects against HepG2, K562, and PC-3 cells, with a particular selectivity for PC-3 cells. Compound 5 g demonstrated promising anticancer activity against HepG2 cells, surpassing the reference drug 5-FU. Compound 5k exhibited comparable activity to 5-FU against K562 cells. Additionally, the p-NO₂ substituted compounds 5h and 5l displayed the most significant anti-tumor activity, with IC₅₀ values of 7.42 ± 1.45 μmol/L and 8.38 ± 1.67 μmol/L, respectively. Molecular docking studies further revealed a docking model of compound 5h with 5ds3 protein, suggesting its potential as a promising anti-PC-3 drug.