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摘要：随着有机氟化物在医药和农药领域的运用越来越广泛，有机氟污染物的毒性研究也越来越重要。我们查找文献搜集到22种有机氟污染物，运用分子对接手段探究有机氟化物与人体血清蛋白受体的作用，对接结果显示22种有机氟污染物的对接方式是一样的，说明所选的有机氟污染物都有可能对人体造成危害。为了分析有机氟污染物对生态系统中不同生物可能的毒性，我们从NCBI中搜集各种生物的血清蛋白序列，并进行分类；进行全序列比对和核心片段的比对，建立分子进化树。结果显示哺乳纲动物与人亲缘性较近，尤其是灵长目动物，与人同源性很好，它们可能受到有机氟污染物的危害高。我们进一步对海豚和黑猩猩的血清蛋白进行同源建模，构建它们的血清蛋白三文结构模型；并对模型进行在线评估，结果显示模型可靠，可以进行分子对接。将对接结果与PFOS和人血清蛋白对接结果比较，发现打分值与氨基酸残基数目很相似。结果说明有机氟污染物对海豚，黑猩猩等与人同源性较高的生物很有可能存在毒性，因此我们需要控制三废中有机氟污染物的排放，以减少对生态环境的破坏。20614
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关键词：毒性；血清蛋白；分子对接；分子进化；同源建模
The binding mechanism of organic fluorine pollutants with serum protein
Abstract：With organic fluorides more and more widely used in medicine and pesticide, researching the toxicity of organic fluorine contaminants is increasingly important. Researching the toxicity of organic fluorine contaminants is increasingly important. We collected 22 kinds of organic fluorine contaminants from literature and explored the interaction between organic fluoride and human serum protein receptors by means of molecular docking. Docking results showed that 22 kinds of organic fluorine contaminants have the same butt way, which indicating the selected organic fluorine contaminants are likely to cause harm to humans. In order to analyze potential toxicity of organic fluorine contaminants to different organisms in ecological system, we collected a variety of biological serum protein sequences from NCBI, and classified. After full sequence alignment and core fragments comparison, we established the phylogenetic tree. The result showed that Mammalians have close affinity with human, especially Pongidae animals, which received higher danger from organic fluorine pollution. We further implemented serum protein homology modeling for dolphin and chimpanzees, build their serum protein three-dimensional structural models, and online assessment model. The results showed a reliable model and we can go on for molecular docking. The docking results were compared with PFOS and human serum protein docking results, we found that the number of amino acid residues and scoring values are very similar. The results illustrated the animals that have high homology with human, such as dolphins, chimpanzees and so on, likely received higher toxicity from organic fluorine pollutants, so we need to control emissions of organic fluorine contaminants to reduce damage to the environment.
Keywords: toxicity；serum protein；molecular docking；Molecular evolution；Homology modeling
毕业论文目录
1 绪论 1
1.1 研究的背景与目的 1
1.2 研究现状和进展 1
1.2.1 PFCS毒性研究 2
1.2.2 PFCS环境污染和环境毒性研究 2
1.2.3 全氟污染物毒性机理研究 2
1.2.4 PFCS生物富集研究 2
1.2.5 定量构效关系研究在污染物毒性、环境毒性和生物富集研究中的运用 3
1.3 主要研究内容 4
1.3.1 有机氟污染物与人血清白蛋白的结合机理研究 4