Multi-step virtual screening to develop selective DYRK1A inhibitors.

Tomoko Koyama,Noriyuki Yamaotsu,Izumi Nakagome,Shin-Ichiro Ozawa,Tomoki Yoshida,Daichi Hayakawa,Shuichi Hirono

Journal of Molecular Graphics and Modelling（2017）

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摘要

•Multi-step virtual screening for selective DYRK1A inhibitors was performed.•Our regression analysis revealed the key residues for potency against DYRK1A.•Of the 10 virtual hits, five compounds showed selectivity for DYRK1A over CDK5.•Two hits showed IC50 values of several μM for DYRK1A with >20-fold selectivity.

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关键词

DYRK1A,Kinase selectivity,In silico screening,Free energy decomposition,Discriminant analysis

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