β-环糊精抑制α-半乳糖苷酶的动力学模拟

Dynamics simulations of inhibition of β-cyclodextrin on α-galactosidase

为进一步了解β-环糊精与α-半乳糖苷酶的作用机制,在前、中期采用同源建模、分子对接的基础上,采用对复合物体系进行分子动力学模拟,并计算出均方根偏差、温度、密度以及总能量四个衡量指标,对体系动力平衡的稳定程度进行评价,得到了动力学模拟轨迹是稳定的结果,再采用MMPBSA能量计算及分解的方法,对β-环糊精与α-半乳糖苷酶之间的相互作用进行能量计算,确定了两者的结合是一个自发的过程,且能够达到一个稳定的状态,并得到了β-环糊精对α-半乳糖苷酶的抑制作用主要是由范德华相互作用能和静电作用能产生的结论。

In order to further understand the mechanism of action of β-cyclodextrin and α-galactosidase, this test used homology modeling and molecular docking based on the molecular dynamics simulation of complex system in the early and middle stage, and calculated four indicators include rmsd deviation, temperature,density and total energy, and evaluated the degree of stability of the system dynamic equilibrium, aquired a stable result of dynamics simulation trajectory,then by using the MMPBSA energy calculation and decomposition method for calculating the energy of interaction between β-cyclodextrin and α-galactosidase, determined the combination of β-cyclodextrin and a-galactosidase was a spontaneous process, and could achieve a steady state, and aquired the result that the inhibi-tory effect of β-cyclodextrin on a-galactosidase was mainly composed of Fan Dehua interaction energy and the elec-trostatic interaction.