Length and rigidity of the spacer impact on aldose reductase inhibition of the 5F-like ARIs in a dual-occupied mode

Yancong Zeng, Ziyou Zheng,Meili Yin,Jiahao Li,Jun Xu,Yinying Tang,Kun Zhang,Zhijun Liu, Shijian Chen,Pinghua Sun,Heru Chen

Bioorganic Chemistry（2022）

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摘要

•A new series of 5F-like ARIs with molecular diversity has been designed and synthesized. 4b was the best ARI.•The inhibition to ALR2 is closely correlated with the length and rigidity of the spacer.•5F-like ARIs adopt dual-occupied binding mode to ALR2.•Docking studies and molecular simulation well explore the structure–activity relationship.•Pharmacophore model has been set up for 5F-type ARI.

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关键词

ALR2 inhibitor,Diabetic complication,Diabetics,Molecular docking,Pharmacophore model

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