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环境化学  2015 

分子对接法研究多溴二苯醚衍生物与芳香化酶的作用机理

Keywords: 多溴二苯醚衍生物,芳香化酶,分子间作用,分子对接

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Abstract:

应用分子对接方法探讨了多溴二苯醚(PBDE)衍生物与人胎盘芳香化酶间的可能作用机理.通过分析对接生成的构象发现,羟基多溴二苯醚(HO-PBDEs)和甲氧基多溴二苯醚(MeO-PBDEs)与人胎盘芳香化酶间形成氢键的情况不同.对人胎盘芳香化酶有抑制活性的HO-PBDEs通过其羟基(—OH)与氨基酸残基Arg435、Arg115、Arg375、Asp309和Ala306形成氢键,而对人胎盘芳香化酶无抑制活性的MeO-PBDEs的甲氧基(MeO—)几乎不与芳香化酶内氨基酸残基形成氢键,这可能是二者对芳香化酶抑制活性不同的原因.由此推测,化合物作为氢键供体可能是多溴二苯醚衍生物具有抑制芳香化酶活性的结构基础.本研究从化合物结构及化合物与人胎盘芳香化酶结合的构象特征上解释化合物活性不同的原因,以期能够利用构象分析得到的结果进行筛选.

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