基于分子对接的取代脲类除草剂对羊角月牙藻的毒性大于铜绿微囊藻的机理初探  

A preliminary mechanism study based on the molecular docking:Why the toxicity of urea herbicides on Selenastrum capricornutum is greater than that on Microcystis aeruginosa

作　　者：秦孟楠 宋春磊[1] 林志芬[1] 孔令云[1] 

机构地区：[1]同济大学环境科学与工程学院污染控制与资源化研究国家重点实验室,上海200092

出　　处：《环境化学》2016年第1期75-81,共7页Environmental Chemistry

基　　金：同济大学污染控制与资源化研究国家重点实验室自主研究项目(PCRRY11003);国家自然科学基金(21177092;21377096;21577105);中央高校基本科研业务费专项资金(0400219181)资助~~

摘　　要：本文以蓝藻水华优势藻种——铜绿微囊藻和典型绿藻——羊角月牙藻为受试生物,测定了4种取代脲类除草剂对两种藻的96 h急性毒性,并初步探讨了引起毒性差异的原因.结果显示,4种取代脲类除草剂对羊角月牙藻的毒性均大于铜绿微囊藻.分子对接的结果表明,取代脲类除草剂与羊角月牙藻的D1蛋白的结合能力大于铜绿微囊藻,这可能是导致羊角月牙藻对取代脲类除草剂更加敏感的原因.同时,分子对接揭示了氯离子可以增加取代脲类除草剂的疏水性,从而使化合物更易接近活性位点内部的疏水区域,更易与相应的氨基酸形成氢键.The 96 h acute toxicity of four urea berbicides to Selenastrum capricornutum（ S. capricornutum） and Microcystis aeruginosa（ M. aeruginosa） was determined in this study. The reason for the difference between the toxic effects to the two algea was also explored. The results showed that the four urea berbicides were more toxic to S. capricornutum than M. aeruginosa. The molecular docking indicated that the greater toxicity of urea berbicides to S. capricornutum may be due to the greater binding capacity between the chemicals and the D1 protein of S. capricornutum.Meanwhile,it was also revealed that the chloride ion increased the hydrophobic ability of the urea berbicides,leading the chemicals more accessible to active site to form the hydrogen bond with the specific amino acid residues.

关 键 词：铜绿微囊藻 羊角月牙藻 取代脲类除草剂 毒性 分子对接. 

分 类 号：X592[环境科学与工程—环境工程]