Programme

P.33 -- Posters, VCTP-50

Date: Tuesday, 5 August 2025

Time: 08:30 - 10:00

The Dimerization of the Aβ42 under the Influence of the Gold Nanoparticle: A REMD Study

Quynh Mai Thai,ab Nguyen Thanh Tung,cd Dung Do Thi Mai,e and Son Tung Ngo,ab*

aLaboratory of Biophysics, Institute of Advanced Study in Technology, Ton Duc Thang University, Ho Chi Minh City, Vietnam bFaculty of Pharmacy, Ton Duc Thang University, Ho Chi Minh City, Vietnam cInstitute of Materials Science, Vietnam Academy of Science and Technology, Hanoi, Vietnam dGraduate University of Science and Technology, Vietnam Academy of Science and Technology, Hanoi, Vietnam eFaculty of Pharmaceutical Chemistry and Technology, Hanoi University of Pharmacy, 13-15 Le Thanh Tong, Hanoi, Vietnam

ABSTRACT: Advances in Alzheimer's disease (AD) are related to the oligomerization of Amyloid beta (Aβ) peptides. Therefore, alteration of the process can prevent AD. We investigated the Aβ42 dimerization under 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, Au55, was monitored over the stable intervals. Physical insights into the oligomerization of the Aβ were thus clarified. The computed metrics indicate that Au55 affects the progress of oligomerization. Specifically, the presence of the gold nanoparticle significantly modifies the structure of the dimeric Aβ42. The β-content experienced a substantial decrease with the induction of Au55. 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 nanoparticle on the dimeric Aβ42 differs significantly from that of silver nanoparticles, which reduce β-content but increase coil-, turn-, and α-contents. The nature of inhibition would be discussed, in which the vdW interaction plays a driving force for the interaction between the Aβ42 dimer and the gold nanoparticle.

Presenter: Ngo Son Tung