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海洋生物黏附引起的生物污损危害极大,其分泌的黏附单元3,4-二羟基苯丙氨酸(多巴,DOPA)具有超强粘性,而DOPA又是由酪氨酸(TYR)氧化而来。导电涂膜电解海水阻断生物黏附是近年来发展的1种新的防污技术,研究电解海水产生的HCLO对贻贝黏附单元DOPA前体酪氨酸(TYR)的修饰机理,可以为探讨HCLO阻断海洋生物黏附技术提供有力的理论依据。采用广义梯度密度泛函理论(GGA)的BLYP方法研究HCLO对TYR修饰的4条主要可行反应路径,经过频率分析这些反应的过渡态构型均只有唯一虚频,所有途径均可阻止酪氨酸(TYR)形成DOPA,降低贻贝的黏附性。计算结果表明反应路径(1)为生成3-氯酪氨酸的主要路径,连续反应(1)(3)是生成3,5-二氯酪氨酸的主要路径。在反应初期,3-氯酪氨酸是主要产物,反应后期,3-氯酪氨酸浓度增加,反应路径(3)同反应路径(1)的竞争性增大,3,5-二氯酪氨酸的浓度明显提高,计算结果也与实验结果吻合。
Bio-fouling caused by marine organism adhesion is extremely harmful, and its secreted adhesion unit 3,4-dihydroxyphenylalanine (DOPA) is extremely viscous, while DOPA is oxidized by tyrosine (TYR) Come. Electro-conductive coating electrolytic seawater blocking bioadhesion is a new anti-fouling technology developed in recent years to study the modification mechanism of HCLO produced by electrolytic seawater on the tyrosine tyrosine (TYR) of mussel adhesion unit DOPA can be used to explore the mechanism of HCLO Blocking marine adhesion technology provides a strong theoretical basis. The BLYP method of generalized gradient density functional theory (GGA) is used to study the four main feasible pathways of HCLO modification to TYR. After the frequency analysis, the transition state configurations of these reactions have only imaginary frequency and all the pathways can block tyrosine (TYR) forms DOPA, reducing the adhesion of mussels. The calculation results show that the reaction pathway (1) is the main pathway for the formation of 3-chlorotyrosine. The continuous reaction (1) (3) is the main pathway for the generation of 3,5-dichlorotyrosine. In the initial reaction stage, 3-chlorotyrosine is the main product. In the late stage of reaction, the concentration of 3-chlorotyrosine increases, and the reaction route (3) is more competitive with the reaction route (1) The concentration of amino acid was significantly increased, the calculated results also agree with the experimental results.