Static Binding and Dynamic Transporting-Based Design of Specific Ring-Chain-Ring Acetylcholinesterase Inhibitor: From Galantamine to Natural Product,Chemistry - A European Journal

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Static Binding and Dynamic Transporting-Based Design of Specific Ring-Chain-Ring Acetylcholinesterase Inhibitor: From Galantamine to Natural Product
Chemistry - A European Journal ( IF 3.9 ) Pub Date : 2023-02-24 , DOI: 10.1002/chem.202203363
Zhiyang Zhang ₁ , Jianwu Lv ₂ , Yu Wang ₁ , Hongli Yu ₁ , Baolin Guo ₁ , Jihang Zhai ₁ , Chaojie Wang ₁ , Yuan Zhao ₁ , Fangfang Fan ₃ , Wen Luo ₁

Affiliation

The current theoretical-experimental work identifies hotspots for galantamine release and the most favourable transport mechanism. The compound with “ring-chain-ring” framework with detail beneficial modify scheme is summarized, which may improve the residence time of inhibitor in AChE. Based on dictamnine, three novel eligible derivatives are developed, which verifies the prediction. The present work provides a train of thought from static and dynamic view to modify or design appropriate inhibitor on the basis of specific binding and transportation features.

中文翻译：

特定环-链-环乙酰胆碱酯酶抑制剂的静态结合和基于动态转运的设计：从加兰他敏到天然产物

目前的理论-实验工作确定了加兰他敏释放的热点和最有利的运输机制。总结了具有“环-链-环”骨架的化合物和详细有益的修饰方案，可以提高抑制剂在 AChE 中的停留时间。基于dictamnine，开发了三种新颖的合格衍生物，验证了预测。目前的工作提供了一种思路，可以从静态和动态的角度根据特定的结合和运输特征修改或设计合适的抑制剂。

更新日期：2023-02-24

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