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首先通过分子力学法,确定辅酶Q_(10)(CoQ_(10))的7个β-环糊精(β-CD)包合物(CoQ_(10)-7-β-CDs)的最稳定优势构型。并进一步用分子动力学法模拟真空状态,一定时间内包合物的动态结构,并统计分析CoQ_(10)包合前后结构的变化对性质的影响。结果表明CoQ_(10)分子可以通过范德华力、库仑作用和氢键一起作用于β-CD分子形成1:7的稳定的D型包合结构。包合后,CoQ_(10)分子的C=0双键和醌环上的C=C双键增长,侧链上的C=C双键缩短,其活性部位的抗氧化能力增大,而分子骨架的稳定性增强。
The most stable advantage of seven β-CD inclusion complexes (CoQ_ (10) -7-β-CDs) of coenzyme Q_ (10) (CoQ_ (10)) was first determined by molecular mechanics structure. Furthermore, the dynamic structure of the inclusion compound in a vacuum state and a certain period of time was simulated by the molecular dynamics method, and the influence of the structural change before and after CoQ_ (10) inclusion was statistically analyzed. The results showed that CoQ_ (10) could act on the β-CD molecules via van der Waal’s force, Coulomb interaction and hydrogen bonding to form a stable D-type inclusion structure of 1: 7. After inclusion, the C = 0 double bond of CoQ_ (10) molecule and the C = C double bond on the quinone ring increase, the C = C double bond on the side chain shortens, and the antioxidant activity of the active site increases. The stability of the skeleton is enhanced.