期刊论文

Zhang, Xiuli;Dai, Yujie

英文

Bioorganic & Medicinal Chemistry

0968-0896

2016

24

19

4723-4730

10.1016/j.bmc.2016.08.014

In this investigation, 13 derivatives of 4-N-nitrophenyl substituted amino-4H-1,2,4-triazole were synthesized and the structure was analyzed by the 1H NMR and 13C NMR. Their aromatase inhibitory activities were assayed using the CYP19/MFC high-throughput screening kit. The introduction of substituted benzyl group on the amine can significantly improve the aromatase inhibitory activities and the substitution of the groups such as NO2, CF3 and Cl can further improve them. Compound 8 with Cl on

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In this paper, 13 4-N-nitrophenyl substituted amino-4H-1,2,4-triazole derivatives were synthesized and their aromatase inhibitory activities were measured. The results show that the substitution of the groups on benzyl group can further improve their bioactivity and the compound with Cl on the para position of benzyl has the highest bioactivity (IC50 = 9.02 nM). A QSAR model was constructed from the 13 compounds with genetic function approximation using DS 2.1 package. This model can explain 90.09% of the variance (R-Adj(2)), while it can predict 84.95% of the variance (R-cv(2)) with the confi...