Synthesis, biological evaluation, and molecular docking studies of novel 2-styryl-5-nitroimidazole derivatives containing 1,4-benzodioxan moiety as FAK inhibitors with anticancer activity

Bioorg Med Chem. 2014 Jun 1;22(11):2947-54. doi: 10.1016/j.bmc.2014.04.005.

Yong-Tao Duan ¹, Yong-Fang Yao ¹, Wei Huang ¹, Jigar A Makawana ¹, Shashikant B Teraiya ¹, Nilesh J Thumar ¹, Dan-Jie Tang ¹, Xiang-Xiang Tao ¹, Zhong-Chang Wang ¹, Ai-Qin Jiang ², Hai-Liang Zhu ³

Affiliations

1 State Key Laboratory of Pharmaceutical Biotechnology, School of Life Sciences, Nanjing University, Nanjing 210093, People's Republic of China.
2 State Key Laboratory of Pharmaceutical Biotechnology, Medical School, Nanjing University, Nanjing 210093, People's Republic of China.
3 State Key Laboratory of Pharmaceutical Biotechnology, School of Life Sciences, Nanjing University, Nanjing 210093, People's Republic of China. Electronic address: zhuhl@nju.edu.cn.

PMID: 24792811 DOI: 10.1016/j.bmc.2014.04.005

Abstract

A series of 2-styryl-5-nitroimidazole derivatives containing 1,4-benzodioxan moiety (3a-3r) has been designed, synthesized and their biological activities were also evaluated as potential antiproliferation and focal adhesion kinase (FAK) inhibitors. Among all the compounds, 3p showed the most potent activity in vitro which inhibited the growth of A549 with IC50 value of 3.11 μM and Hela with IC50 value of 2.54 μM respectively. Compound 3p also exhibited significant FAK inhibitory activity (IC50=0.45 μM). Docking simulation was performed for compound 3p into the FAK structure active site to determine the probable binding model.

Keywords

2-Styryl-5-nitroimidazole derivatives; Focal adhesion kinase; Molecular docking; Structure–activity relationship.

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