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采用量子化学密度泛函理论(DFT)研究贻贝粘附单元DOPA(3,4-二羟基苯丙氨酸)的结构与性质,得分子的几何构型、原子电荷分布、反应活性及热力学等参数,表明:DOPA苯环易与HClO(次氯酸)发生亲电取代反应(1),生成3-氯-4,5-二羟基苯丙氨酸,阻碍生成贻贝内超强粘附单元DOPA二联体,降低粘附蛋白间粘性;DOPA侧链易与HClO发生亲电亲核反应(2),促使DOPA侧链的断裂,降低粘附蛋白内粘性;在相同温度下,反应(1)和反应(2)的ΔG<0,且ΔG(1)<ΔG(2),反应(1)较易发生。
The structure and properties of the mussel adhesion unit DOPA (3,4-dihydroxyphenylalanine) were studied by quantum chemical density functional theory (DFT), and the geometrical configuration, atomic charge distribution, reactivity and thermodynamics of the molecule The parameters show that the DOPA benzene ring is apt to undergo electrophilic substitution reaction with HClO (hypochlorous acid) (1) to generate 3-chloro-4,5-dihydroxyphenylalanine, which hinders the formation of superadhesion units in mussels DOPA dendrimer to reduce the viscosity of adherent proteins; DOPA side chains are prone to electrophilic nucleophilic reaction with HClO (2), which promotes the cleavage of DOPA side chains and reduce the adhesion of adhesion proteins; at the same temperature, And ΔG <0 of reaction (2) and ΔG (1) <ΔG (2), reaction (1) is more likely to occur.