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

IF 1.6 3区 化学 Q3 CHEMISTRY, APPLIED
Juanjuan Liu, Ya Gao, Hu Chen, Guoyong Luo, Shaoping Yang
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Abstract

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.

异松烷基1,2,4-三唑硫醚抗肿瘤衍生物的设计、合成及分子对接研究。
为了开发高效的天然抗肿瘤药物,设计并合成了12种异松烷基1,2,4-三唑硫醚化合物。抗肿瘤活性试验表明,这些靶点化合物对HepG2、K562和PC-3细胞具有中等至优异的抑制作用,对PC-3细胞具有特殊的选择性。化合物5g对HepG2细胞表现出良好的抗癌活性,超过参比药物5- fu。化合物5k对K562细胞的活性与5-FU相当。p-NO2取代物5h和5l的抗肿瘤活性最强,IC50值分别为7.42±1.45 μmol/L和8.38±1.67 μmol/L。分子对接研究进一步揭示了化合物5h与5ds3蛋白的对接模型,提示其有潜力成为抗pc -3药物。
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来源期刊
Natural Product Research
Natural Product Research 化学-医药化学
CiteScore
5.10
自引率
9.10%
发文量
605
审稿时长
2.1 months
期刊介绍: The aim of Natural Product Research is to publish important contributions in the field of natural product chemistry. The journal covers all aspects of research in the chemistry and biochemistry of naturally occurring compounds. The communications include coverage of work on natural substances of land and sea and of plants, microbes and animals. Discussions of structure elucidation, synthesis and experimental biosynthesis of natural products as well as developments of methods in these areas are welcomed in the journal. Finally, research papers in fields on the chemistry-biology boundary, eg. fermentation chemistry, plant tissue culture investigations etc., are accepted into the journal. Natural Product Research issues will be subtitled either ""Part A - Synthesis and Structure"" or ""Part B - Bioactive Natural Products"". for details on this , see the forthcoming articles section. All manuscript submissions are subject to initial appraisal by the Editor, and, if found suitable for further consideration, to peer review by independent, anonymous expert referees. All peer review is single blind and submission is online via ScholarOne Manuscripts.
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