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Discovery of Novel ROCK1 Inhibitors via Integrated Virtual Screening Strategy and Bioassays.

ABSTRACT: Rho-associated kinases (ROCKs) have been regarded as promising drug targets for the treatment of cardiovascular diseases, nervous system diseases and cancers. In this study, a novel integrated virtual screening protocol by combining molecular docking and pharmacophore mapping based on multiple ROCK1 crystal structures was utilized to screen the ChemBridge database for discovering potential inhibitors of ROCK1. Among the 38 tested compounds, seven of them exhibited significant inhibitory activities of ROCK1 (IC50?

SUBMITTER: Shen M

PROVIDER: S-EPMC4645114 | biostudies-literature | 2015 Nov

REPOSITORIES: biostudies-literature

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Discovery of Novel ROCK1 Inhibitors via Integrated Virtual Screening Strategy and Bioassays.

Shen Mingyun M Tian Sheng S Pan Peichen P Sun Huiyong H Li Dan D Li Youyong Y Zhou Hefeng H Li Chuwen C Lee Simon Ming-Yuen SM Hou Tingjun T

Scientific reports 20151116

Rho-associated kinases (ROCKs) have been regarded as promising drug targets for the treatment of cardiovascular diseases, nervous system diseases and cancers. In this study, a novel integrated virtual screening protocol by combining molecular docking and pharmacophore mapping based on multiple ROCK1 crystal structures was utilized to screen the ChemBridge database for discovering potential inhibitors of ROCK1. Among the 38 tested compounds, seven of them exhibited significant inhibitory activiti ...[more]

PMID: 26568382

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