title: Synthesis and aromatase inhibitory evaluation of 4-N-nitrophenyl substituted amino-4H-1,2,4-triazole derivatives.
abstract: 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=9.02nM). 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(2)Adj), while it can predict 84.95% of the variance (R(2)cv) with the confidence interval of 95%.
authors: Key Laboratory of Industrial Fermentation Microbiology (Tianjin University of Science & Technology), Ministry of Education, College of Bioengineering, Tianjin University of Science and Technology, Tianjin 300457, PR China.
authors: Zhidan
authors: Z
authors: Song
authors: Key Laboratory of Industrial Fermentation Microbiology (Tianjin University of Science & Technology), Ministry of Education, College of Bioengineering, Tianjin University of Science and Technology, Tianjin 300457, PR China.
authors: Yanchun
authors: Y
authors: Liu
authors: College of Food Science and Technology, Wuhan Polytechnic University, Wuhan 430023, Hubei Province, PR China.
authors: Zhoutong
authors: Z
authors: Dai
authors: College of Science, Tianjin University of Science and Technology, Tianjin 300457, PR China.
authors: Wei
authors: W
authors: Liu
authors: Hebei Kingsci Pharmaceutical Technology Co., Ltd, Shijiazhuang 050035, Hebei Province, PR China.
authors: Kai
authors: K
authors: Zhao
authors: Key Laboratory of Industrial Fermentation Microbiology (Tianjin University of Science & Technology), Ministry of Education, College of Bioengineering, Tianjin University of Science and Technology, Tianjin 300457, PR China.
authors: Tongcun
authors: T
authors: Zhang
authors: Key Laboratory of Industrial Fermentation Microbiology (Tianjin University of Science & Technology), Ministry of Education, College of Bioengineering, Tianjin University of Science and Technology, Tianjin 300457, PR China.
authors: Yanying
authors: Y
authors: Hu
authors: Key Laboratory of Industrial Fermentation Microbiology (Tianjin University of Science & Technology), Ministry of Education, College of Bioengineering, Tianjin University of Science and Technology, Tianjin 300457, PR China. Electronic address: zxl1966@hotmail.com.
authors: Xiuli
authors: X
authors: Zhang
authors: Key Laboratory of Industrial Fermentation Microbiology (Tianjin University of Science & Technology), Ministry of Education, College of Bioengineering, Tianjin University of Science and Technology, Tianjin 300457, PR China. Electronic address: yjdai@126.com.
authors: Yujie
authors: Y
authors: Dai
mesh_terms: D001141:Aromatase / Q000378:metabolism*; D047072:Aromatase Inhibitors / Q000138:chemical synthesis / Q000737:chemistry* / Q000494:pharmacology*; D006801:Humans; D009596:Nitrophenols / Q000138:chemical synthesis / Q000737:chemistry / Q000494:pharmacology; D013329:Structure-Activity Relationship; D014230:Triazoles / Q000138:chemical synthesis / Q000737:chemistry* / Q000494:pharmacology*
chemical_list: D047072:Aromatase Inhibitors; D009596:Nitrophenols; D014230:Triazoles; C024719:4-nitrophenyl; C045575:1,2,4-triazole; D001141:Aromatase; C561410:CYP19A1 protein, human
keywords: 4-N-Nitrophenyl substituted amino-4H-1,2,4-triazole; Aromatase inhibitors; QSAR