【摘要】 持久性有机污染物(POPs)会导致人类和动植物各种疾病的发生,已经成为一种新的全球性环境问题.研究发现,POPs分子能够特异性地结合到生物体内一些蛋白质受体上,发挥其致病机制.本文运用基于分子对接的反向虚拟筛选方法,从蛋白质结构数据库中筛选出配体分子可能的受体蛋白质,研究了持久性有机污染物4,4-DDE和CB-153潜在的受体蛋白质.结合实验信息,讨论分析了排在前5%的蛋白质受体.值得注意的是,已知的一些蛋白质受体都排在了虚拟筛选结果的前列.该研究不仅有助于进一步了解这些有毒污染物分子的致病机制,还将为设计针对该类污染物分子的生物传感器提供有用的信息.更多还原

【Abstract】 Persistent organic pollutants(POPs) cause various diseases in both human and wildlife and have become a new global environmental problem.The toxic effects of POPs can be induced through their binding to specific proteins in the body.In the present work,a reverse virtual screening method based on molecular docking was used to search for potential protein targets for two POPs,4,4-dichlorodiphenyldichloroethane(4,4-DDD) and 2,2,4,4,5,5-hexachlorobiphenyl(CB-153),from a protein structure database.Targets ranked in the top 5% were chosen for analysis using experimental information.All known targets appeared in the top 5%of targets.This study not only increases understanding of the toxic mechanism of POPs,but may also aid the design of novel recognition elements in biosensors.更多还原