Natural stereoisomeric flavonoids exhibit different disruptive effects and the mechanism of action on Aβ42 protofibril

Chendi Zhan; Zenghui Lao; Yiming Tang; Qin Qiao; Guanghong Wei

doi:10.1039/D1CC00404B

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Natural stereoisomeric flavonoids exhibit different disruptive effects and the mechanism of action on Aβ₄₂ protofibril†

Chendi Zhan,^a Zenghui Lao,^a Yiming Tang,^a Qin Qiao

^b and Guanghong Wei

*^a

Author affiliations

* Corresponding authors

^a Department of Physics, State Key Laboratory of Surface Physics, Key Laboratory for Computational Physical Science (Ministry of Education), Fudan University, Shanghai 200438, People's Republic of China
E-mail: ghwei@fudan.edu.cn

^b Digital Medical Research Center, School of Basic Medical Sciences, Shanghai Key Laboratory of Medical Imaging Computing and Computer Assisted Intervention, Fudan University, Shanghai 200032, People's Republic of China

Abstract

Our simulations reveal that two enantiomeric catechins display a better disruptive effect on Aβ₄₂ protofibril than their stereoisomer epicatechin. Unexpectedly, we find that catechins adopt both collapsed and extended states, while epicatechin populates only an extended state. Their different protofibril-disruptive effects are mostly attributed to the steric effect caused by the conformational differences.

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Article information

DOI: https://doi.org/10.1039/D1CC00404B
Article type: Communication
Submitted: 23 Jan 2021
Accepted: 22 Mar 2021
First published: 22 Mar 2021

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Chem. Commun., 2021,57, 4267-4270

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Natural stereoisomeric flavonoids exhibit different disruptive effects and the mechanism of action on Aβ₄₂ protofibril

C. Zhan, Z. Lao, Y. Tang, Q. Qiao and G. Wei, Chem. Commun., 2021, 57, 4267 DOI: 10.1039/D1CC00404B

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Chemical Communications