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Syntheses, cytotoxic activity evaluation and HQSAR study of 1,2,3-triazole-linked isosteviol derivatives as potential anticancer agents.
- Source :
-
Bioorganic & Medicinal Chemistry Letters . Nov2016, Vol. 26 Issue 22, p5455-5461. 7p. - Publication Year :
- 2016
-
Abstract
- A series of novel 1,2,3-triazole-linked isosteviol derivatives were designed and synthesized via Huisgen-click reaction. Their cytotoxicities in vitro against HCT-116 and JEKO-1 cells were screened. The preliminary bioassays indicated that most of the title compounds exhibited noteworthy cytotoxic activities. Particularly, the compound 10b revealed the most potent inhibitory activities against HCT-116 cells with IC 50 value of 2.987 ± 0.098 μM, which was better than that (3.906 ± 0.261 μM) of positive control cisplatin. On the basis of these bioactivity data, hologram quantitative structure–activity relationship (HQSAR) was performed, and a statistically reliable model with good predictive power ( r 2 = 0.848, q 2 = 0.544 and R 2 pred = 0.982) was achieved. Additionally, the contribution maps derived from the optimal model explained the individual atomic contributions to the activity for each molecule. [ABSTRACT FROM AUTHOR]
Details
- Language :
- English
- ISSN :
- 0960894X
- Volume :
- 26
- Issue :
- 22
- Database :
- Academic Search Index
- Journal :
- Bioorganic & Medicinal Chemistry Letters
- Publication Type :
- Academic Journal
- Accession number :
- 119159697
- Full Text :
- https://doi.org/10.1016/j.bmcl.2016.10.028