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Structure-based virtual screening approach to the discovery of p38 MAP kinase inhibitors.
- Source :
-
Bioorganic & medicinal chemistry letters [Bioorg Med Chem Lett] 2012 Mar 15; Vol. 22 (6), pp. 2195-9. Date of Electronic Publication: 2012 Feb 02. - Publication Year :
- 2012
-
Abstract
- p38 Mitogen-activated protein kinase (MAPK) has been considered to be a promising target for the development of therapeutics for various immunologic diseases. Herein we report an example for a successful application of the virtual screening with protein-ligand docking to identify the novel inhibitors of p38α MAPK. These inhibitors were screened for having desirable physicochemical properties as a drug candidate and compound 1-3 revealed a moderate inhibitory activity with IC(50) values ranging from 0.7 to 20 μM. Therefore, they deserve a consideration for further development by structure-activity relationship (SAR) studies to optimize the inhibitory activities. Structural features relevant to the stabilization of the newly identified inhibitors in the ATP-binding site of p38 MAPK are addressed in detail.<br /> (Copyright © 2012 Elsevier Ltd. All rights reserved.)
- Subjects :
- Binding Sites
Databases, Factual
Drug Design
Humans
Ligands
Mitogen-Activated Protein Kinase 14 chemistry
Protein Binding
Structure-Activity Relationship
Anti-Inflammatory Agents chemistry
Computer Simulation
Mitogen-Activated Protein Kinase 14 antagonists & inhibitors
Models, Molecular
Protein Kinase Inhibitors chemistry
Subjects
Details
- Language :
- English
- ISSN :
- 1464-3405
- Volume :
- 22
- Issue :
- 6
- Database :
- MEDLINE
- Journal :
- Bioorganic & medicinal chemistry letters
- Publication Type :
- Academic Journal
- Accession number :
- 22342625
- Full Text :
- https://doi.org/10.1016/j.bmcl.2012.01.104