Alexandria, VA 00 In research published in the American Association of Pharmaceutical Scientists' (AAPS) online journal, AAPS PharmSciSM, scientists constructed a 3-D model of the protein kinase GRK2, an important regulator of neurotransmitter and hormone receptors.
Because the crystal structure of GRK2 had yet to be determined, the related protein kinase A served as a template for the GRK2 homology model. By docking over 14,000 compounds into the putative active site of GRK2, the researchers identified new lead compounds as inhibitors of GRK2 that could become valuable as research tools or in therapy.
"This paper is breakthrough scientific publishing because it allows the scientist to actually interact with the molecular model in the publication," said Wolfgang Sade´e, Ph.D., AAPS PharmSci editor-in-chief and co-author of the study. "The electronic format not only enables the scientist to view the figure in 3-D by rotation and in 256-color, but also to examine detailed structural features of the model."
The paper, entitled "Molecular Modeling of G-Protein Coupled Receptor Kinase 2: Docking and Biochemical Evaluation of Inhibitors," was published in AAPS PharmSci, Volume 2, Issue 1. The research paper can be viewed at www.pharmsci.org. The paper's authors include Matthias Kassack, Petra Hogger, Daniel Gschwend, Kimihiko Kameyama, Tatsuya Haga, Richard Graul, and Wolfgang Sade´e.
Journal
AAPS PharmSci