Laboratory of Biophysics, Institute for Advanced Study in Technology, Ton Duc Thang University, Ho Chi Minh City 72915, Vietnam.
Faculty of Pharmacy, Ton Duc Thang University, Ho Chi Minh City 72915, Vietnam.
J Phys Chem B. 2024 Nov 28;128(47):11705-11713. doi: 10.1021/acs.jpcb.4c06224. Epub 2024 Nov 7.
Advances in Alzheimer's disease (AD) are related to the oligomerization of Amyloid β (Aβ) peptides. Therefore, alteration of the process can prevent AD. We investigated the Aβ dimerization under the effects of gold nanoparticles using temperature replica-exchange molecular dynamics (REMD) simulations. The structural change of dimers in the presence and absence of the gold nanoparticle, Au, was monitored over stable intervals. Physical insights into the oligomerization of Aβ were thus clarified. The computed metrics indicate that Au affects the progress of oligomerization. Specifically, the presence of the gold nanoparticle significantly modifies the structure of dimeric Aβ. The β-content experienced a substantial decrease with the induction of Au. The turn and coil-contents are also decreased under the effects of the gold nanoparticle. However, the α-content of the dimer exhibited a rigid increase. The influence of gold nanoparticles on the dimeric Aβ differs significantly from that of silver nanoparticles, which reduce β-content but increase coil-, turn-, and α-contents. The nature of inhibition will be discussed, in which the vdW interaction plays a driving force for the interaction between the Aβ dimer and the gold nanoparticle.
阿尔茨海默病（AD）的进展与淀粉样β（Aβ）肽的寡聚化有关。因此，改变这一过程可以预防 AD。我们使用温度复制交换分子动力学（REMD）模拟研究了金纳米粒子对 Aβ二聚体的影响。在存在和不存在金纳米粒子（Au）的情况下，监测了二聚体的结构变化在稳定间隔内。因此，阐明了对 Aβ寡聚化的物理见解。计算出的指标表明 Au 会影响寡聚化的进程。具体来说，金纳米粒子的存在显著改变了二聚体 Aβ的结构。β-含量随着 Au 的诱导而大幅下降。在金纳米粒子的作用下，转角和螺旋含量也减少。然而，二聚体的α-含量表现出刚性增加。金纳米粒子对二聚体 Aβ的影响与银纳米粒子显著不同，银纳米粒子会降低β-含量，但会增加螺旋、转角和α-含量。将讨论抑制的性质，其中 vdW 相互作用起着 Aβ二聚体与金纳米粒子相互作用的驱动力。
