ArticleScientific reports2015
Discovery of Novel ROCK1 Inhibitors via Integrated Virtual Screening Strategy and Bioassays.
Article in Scientific reports, 2015. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Cited by 12 papers.
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Who cites it
12 citing papers in PubMed, 30 citations in OpenAlex.
- Inhibition of junctional protein disruption by 2,4,6-trihydroxy-3-geranyl acetophenone in lipopolysaccharide-induced endothelial hyperpermeability via GEF-H1/RhoA/ROCK pathway.Naunyn-Schmiedeberg's archives of pharmacology · 2026Article
- Discovery of Novel HPK1 Inhibitors Through Structure-Based Virtual Screening.Frontiers in pharmacology · 2022Article
- A multi-conformational virtual screening approach based on machine learning targeting PI3Kγ.Molecular diversity · 2021Article
- Discovery of novel IDO1 inhibitors via structure-based virtual screening and biological assays.Journal of computer-aided molecular design · 2021Article
- Merging Ligand-Based and Structure-Based Methods in Drug Discovery: An Overview of Combined Virtual Screening Approaches.Molecules (Basel, Switzerland) · 2020Review
- Importance of Incorporating Protein Flexibility in Molecule Modeling: A Theoretical Study on Type IFrontiers in pharmacology · 2019Article
- Efficient iterative virtual screening with Apache Spark and conformal prediction.Journal of cheminformatics · 2018Article
- BHDPC Is a Novel Neuroprotectant That Provides Anti-neuroinflammatory and Neuroprotective Effects by Inactivating NF-κB and Activating PKA/CREB.Frontiers in pharmacology · 2018Article
- ProSelection: A Novel Algorithm to Select Proper Protein Structure Subsets for in Silico Target Identification and Drug Discovery Research.Journal of chemical information and modeling · 2017Article
- In silico prediction of ROCK II inhibitors by different classification approaches.Molecular diversity · 2017Article
- Discovery of a ROCK inhibitor, FPND, which prevents cerebral hemorrhage through maintaining vascular integrity by interference with VE-cadherin.Cell death discovery · 2017Article
- Constructing and Validating High-Performance MIEC-SVM Models in Virtual Screening for Kinases: A Better Way for Actives Discovery.Scientific reports · 2016Article
Corrections and comments
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Authors and funding
10 authors at 3 institutions in 3 countries.
Funding
No grant is acknowledged in the PubMed record.
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 < 10 μM) and the most potent one (compound TS-f22) with the novel scaffold of 4-Phenyl-1H-pyrrolo [2,3-b] pyridine had an IC50 of 480 nM. Then, the structure-activity relationships of 41 analogues of TS-f22 were examined. Two potent inhibitors were proven effective in inhibiting the phosphorylation of the downstream target in the ROCK signaling pathway in vitro and protecting atorvastatin-induced cerebral hemorrhage in vivo. The high hit rate (28.95%) suggested that the integrated virtual screening strategy was quite reliable and could be used as a powerful tool for identifying promising active compounds for targets of interest.
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