Abstract
Ultrasound and microbubbles are used for many medical applications nowadays. Scanning ultrasound can remove amyloid-β (Aβ) aggregates in the mouse brain and restores memory in an Alzheimer's disease mouse model. In vitro studies showed that amyloid fibrils are fragmented due to the ultrasound-induced bubble inertial cavitation, and ultrasonic pulses accelerate the depolymerization of Aβ fibrils into monomers at 1 μM of concentration. Under applied ultrasound, microbubbles can be in a stable oscillating state or unstable inertial cavitation state. The latter occurs when ultrasound causes a dramatic change of bubble sizes above a certain acoustic pressure. We have developed and implemented a nonequilibrium molecular dynamics simulation algorithm to the AMBER package, to facilitate the investigation of the molecular mechanism of Aβ oligomerization under stable cavitation. Our results indicated that stable cavitation not only inhibited oligomeric formation, but also prevented the formation of β-rich oligomers. The network analysis of state transitions revealed that stable cavitation altered the oligomerization pathways of Aβ16-22 peptides. Our simulation tool may be applied to optimize the experimental conditions to achieve the best therapeutical effect.
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