Computational systematic selectivity of the Fasalog inhibitors between ROCK-I and ROCK-II kinase isoforms in Alzheimer’s disease

Laijun Song,Chunyu Zhu,Wenxin Zheng,Dan Lu,Hong Jiao, Rongbing Zhao,Zhonglei Bao

Computational Biology and Chemistry（2020）

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摘要

•The Fasalog selectivity between ROCK-I and ROCK-II kinase isoforms is investigated systematically.•The 1,4-diazepane moiety plays an important role in Fasalog selectivity.•The region out of kinase active site can indirectly influence Fasalog selectivity through allosteric effect.•Several isoform-selective Fasalogs are identified.

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关键词

Alzheimer’s disease,Rho-associated coiled-coil forming kinase,Fasudil,Fasalog,Kinase isoform,Inhibitor selectivity

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