Molecular Insights into the Inhibitory Effect of GV971 Components Derived from Marine Acidic Oligosaccharides against the Conformational Transition of Aβ42 Monomers,ACS Chemical Neuroscience

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Molecular Insights into the Inhibitory Effect of GV971 Components Derived from Marine Acidic Oligosaccharides against the Conformational Transition of Aβ42 Monomers
ACS Chemical Neuroscience ( IF 4.1 ) Pub Date : 2021-09-27 , DOI: 10.1021/acschemneuro.1c00555
Luying Jiang ₁ , Quancheng Sun ₁ , Li Li ₂ , Fuping Lu ₁ , Fufeng Liu ₁

Affiliation

GV971 derived from marine acidic oligosaccharides has been used to cure Alzheimer’s disease (AD). However, the molecular mechanism of its inhibition of the conformational transition of amyloid β-proteins (Aβ) is still unclear. Herein, molecular dynamics simulations were used to explore the molecular mechanism of the main GV971 components including DiM, TetraM, HexaM, and OctaM to inhibit the conformational conversion of the Aβ42 monomer. It is found that the GV971 components inhibit the conformational transition from α-helix to β-sheet and the hydrophobic collapse of the Aβ42 monomer. In addition, the binding energy analysis implies that both electrostatic and van der Waals interactions are beneficial to the binding of GV971 components to the Aβ42 monomer. Among them, electrostatic interactions occupy the dominant position. Moreover, the GV971 components mainly interact directly with the charged residues D1, R5, K16, and K28 by forming salt bridges and hydrogen bonds, which specifically bind to the N-terminal region of Aβ42.

中文翻译：

来自海洋酸性低聚糖的 GV971 成分对 Aβ42 单体构象转变的抑制作用的分子洞察

源自海洋酸性寡糖的 GV971 已被用于治疗阿尔茨海默病 (AD)。然而，其抑制β淀粉样蛋白（Aβ）构象转变的分子机制仍不清楚。在此，分子动力学模拟用于探索主要 GV971 成分（包括 DiM、TetraM、HexaM 和 OctaM）抑制 Aβ42 单体构象转化的分子机制。发现 GV971 组分抑制了从 α-螺旋到 β-折叠的构象转变和 Aβ42 单体的疏水塌陷。此外，结合能分析表明静电和范德华相互作用都有利于 GV971 组分与 Aβ42 单体的结合。其中，静电相互作用占主导地位。而且，

更新日期：2021-10-06

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