含1,4-苯并二氧六环部分的新型2-苯乙烯基-5-硝基咪唑衍生物作为具有抗癌活性的粘着斑激酶（FAK）抑制剂的合成、生物学评价及分子对接研究
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.
作者信息
Duan Yong-Tao, Yao Yong-Fang, Huang Wei, Makawana Jigar A, Teraiya Shashikant B, Thumar Nilesh J, Tang Dan-Jie, Tao Xiang-Xiang, Wang Zhong-Chang, Jiang Ai-Qin, Zhu Hai-Liang
机构信息
State Key Laboratory of Pharmaceutical Biotechnology, School of Life Sciences, Nanjing University, Nanjing 210093, People's Republic of China.
State Key Laboratory of Pharmaceutical Biotechnology, Medical School, Nanjing University, Nanjing 210093, People's Republic of China.
出版信息
Bioorg Med Chem. 2014 Jun 1;22(11):2947-54. doi: 10.1016/j.bmc.2014.04.005. Epub 2014 Apr 13.
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.
设计并合成了一系列含有1,4-苯并二氧杂环戊烷部分的2-苯乙烯基-5-硝基咪唑衍生物（3a - 3r），并评估了它们作为潜在抗增殖剂和粘着斑激酶（FAK）抑制剂的生物活性。在所有化合物中，3p在体外表现出最有效的活性，分别以3.11 μM的IC50值抑制A549的生长和以2.54 μM的IC50值抑制Hela的生长。化合物3p还表现出显著的FAK抑制活性（IC50 = 0.45 μM）。对化合物3p进行了对接模拟，使其进入FAK结构活性位点以确定可能的结合模式。
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