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Synthesis, cytotoxic activity, and 2D‐ and 3D‐ QSAR studies of 19‐carboxyl‐modified novel isosteviol derivatives as potential anticancer agents
Author(s) -
Liu CongJun,
Zhang Tao,
Yu ShuLing,
Dai XingJie,
Wu Ya,
Tao JingChao
Publication year - 2017
Publication title -
chemical biology and drug design
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.59
H-Index - 77
eISSN - 1747-0285
pISSN - 1747-0277
DOI - 10.1111/cbdd.12910
Subject(s) - chemistry , cancer cell lines , ic50 , stereochemistry , quantitative structure–activity relationship , combinatorial chemistry , mtt assay , cytotoxic t cell , oxadiazole , cytotoxicity , in vitro , cell culture , cancer cell , biochemistry , cancer , organic chemistry , biology , genetics
Two series of novel acylthiosemicarbazide and oxadiazole fused‐isosteviol derivatives were synthesized based on the 19‐carboxyl modification. The target compounds were evaluated for their cytotoxicities against three cancer cell lines ( HCT ‐116, HGC ‐27, and JEKO ‐1) using an MTT assay. Lead compounds from the acylthiosemicarbazides ( 4 ) showed IC 50 values in the lower micromolar range. For example, compounds ( 4i , 4l , 4m , 4r, and 4s ) exhibited significant inhibitory activities against the three cell lines with IC 50 values of 0.95–3.36 μ m . Furthermore, 2D‐ HQSAR and 3D‐topomer Co MFA analyses were established, which could be used to develop second generation of isosteviol derivatives as anticancer agents.