β-乳球蛋白过敏原表位适配体的计算机辅助分子设计与筛选

The computer-assisted aptamer design and screen ofβ-lactoglobulin allergen epitope

本研究以β-乳球蛋白为模板,针对不同过敏原表位,基于正义链和反义链互补的原则,利用计算机辅助分子设计筛选出与β-乳球蛋白过敏原表位很好结合的适配体。分子对接结果表明,适配体QWVW,RRSL,GWGLP,RDGY和WVDL与β-Lg对接的能量是几个主要的过敏原表位中较低的,其中适配体RRSL与β-乳球蛋白对接的能量为本次实验最低,为-107.292 kcal/mol。并通过对分子对接过程中氢键作用、静电作用、疏水作用的研究,证明设计筛选出的适配体可以特异性地与β-乳球蛋白过敏原表位结合,从而达到掩盖β-乳球蛋白过敏原表位的目的。

In this research, β-lactoglobulin was chosen as the template, the targeting aptamers based on the sense and antisense strandcomplementary principle from different allergen epitopes can be designed. The targeting aptamers which can bind β-1actoglobulin specifically were screened through the computer simulation software of docking. The result shows that the aptamers QWVW, RRSL, GWGLP, RDGY and WVDL have the minimum energy of the various allergens sites docking with β-1actoglobulin, and the aptamer RRSL has the minimum energy in this research which is -107.292 kcal/mol. After the study of the hydrogen boding, electrostatic interaction, hydrophobic interaction on the molecular docking process, we can find the targeting aptamer which can bind β-lactoglobulin specifically. So it can achieve the purpose of elimination of β-1actoglobulin allergenic