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Stable Cavitation Interferes with Aβ16–22 Oligomerization
Journal of Chemical Information and Modeling ( IF 5.6 ) Pub Date : 2022-08-03 , DOI: 10.1021/acs.jcim.2c00764 Viet Hoang Man 1 , Xibing He 1 , Junmei Wang 1
Journal of Chemical Information and Modeling ( IF 5.6 ) Pub Date : 2022-08-03 , DOI: 10.1021/acs.jcim.2c00764 Viet Hoang Man 1 , Xibing He 1 , Junmei Wang 1
Affiliation
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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.
中文翻译：
稳定空化干扰 Aβ16–22 寡聚化
如今，超声波和微泡被用于许多医疗应用。扫描超声波可以去除小鼠大脑中的淀粉样蛋白-β (Aβ) 聚集体，并恢复阿尔茨海默病小鼠模型的记忆。体外研究表明，由于超声波诱导的气泡惯性空化作用，淀粉样原纤维被破碎，并且超声波脉冲在 1 μM 浓度下加速 Aβ 原纤维解聚成单体。在外加超声作用下，微泡可以处于稳定的振荡状态或不稳定的惯性空化状态。后者发生在超声波导致气泡尺寸在一定声压以上发生显着变化时。我们为 AMBER 包开发并实施了非平衡分子动力学模拟算法，以促进研究稳定空化下 Aβ 寡聚的分子机制。我们的结果表明，稳定的空化不仅抑制了低聚物的形成，而且还阻止了富含 β 的低聚物的形成。16–22 个肽。我们的模拟工具可用于优化实验条件，以达到最佳治疗效果。
更新日期：2022-08-03
中文翻译：
稳定空化干扰 Aβ16–22 寡聚化
如今，超声波和微泡被用于许多医疗应用。扫描超声波可以去除小鼠大脑中的淀粉样蛋白-β (Aβ) 聚集体，并恢复阿尔茨海默病小鼠模型的记忆。体外研究表明，由于超声波诱导的气泡惯性空化作用，淀粉样原纤维被破碎，并且超声波脉冲在 1 μM 浓度下加速 Aβ 原纤维解聚成单体。在外加超声作用下，微泡可以处于稳定的振荡状态或不稳定的惯性空化状态。后者发生在超声波导致气泡尺寸在一定声压以上发生显着变化时。我们为 AMBER 包开发并实施了非平衡分子动力学模拟算法，以促进研究稳定空化下 Aβ 寡聚的分子机制。我们的结果表明，稳定的空化不仅抑制了低聚物的形成，而且还阻止了富含 β 的低聚物的形成。16–22 个肽。我们的模拟工具可用于优化实验条件，以达到最佳治疗效果。
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