Design, synthesis, and molecular docking study of isopimaroyl 1,2,4-triazole-thioether derivatives as anti-tumor agents
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 <b>5 g</b> demonstrated promising anticancer activity against HepG2 cells, surpassing the reference drug 5-FU. Compound <b>5k</b> exhibited comparable activity to 5-FU against K562 cells. Additionally, the <i>p</i>-NO<sub>2</sub> substituted compounds <b>5h</b> and <b>5l</b> displayed the most significant anti-tumor activity, with IC<sub>50</sub> 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 <b>5h</b> with 5ds3 protein, suggesting its potential as a promising anti-PC-3 drug.
Authors
- Suliang Yang (ORCID: https://orcid.org/0000-0002-4143-7618)
- Ya Gao (ORCID: https://orcid.org/0000-0002-3093-9727)
- Guoyong Luo (ORCID: https://orcid.org/0000-0002-5104-5669)
- Hu Chen (ORCID: https://orcid.org/0000-0001-9300-6572)
- Juanjuan Liu (ORCID: https://orcid.org/0000-0002-1062-4488)
Institutions
- Guiyang College of Traditional Chinese Medicine (CN)
- Guizhou University (CN)
Publication Details
- Journal
- Natural Product Research
- Published
- 2025-10-13
- DOI
- https://doi.org/10.1080/14786419.2025.2566472
- Citations
- 1
- Primary Topic
- Click Chemistry and Applications
- Type
- article
- Field-Weighted Citation Impact
- 0.94