Identification of novel PTPRQ phosphatase inhibitors based on the virtual screening with docking simulations

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Title
Identification of novel PTPRQ phosphatase inhibitors based on the virtual screening with docking simulations
Author(s)
H Park; Keum Ran Yu; Bonsu KuBo Yeon KimSeung Jun Kim
Bibliographic Citation
Theoretical Biology and Medical Modelling, vol. 10, no. 1, pp. 49-49
Publication Year
2013
Abstract
Protein tyrosine phosphatase receptor type Q (PTPRQ) is an unusual PTP that has intrinsic dephosphorylating activity for various phosphatidyl inositides instead of phospho-tyrosine substrates. Although PTPRQ was known to be involved in the pathogenesis of obesity, no small-molecule inhibitor has been reported so far. Here we report six novel PTPRQ inhibitors identified with computer-aided drug design protocol involving the virtual screening with docking simulations and enzyme inhibition assay. These inhibitors exhibit moderate potencies against PTPRQ with the associated IC§ssub§50§esub§ values ranging from 29 to 86 μM. Because the newly discovered inhibitors were also computationally screened for having desirable physicochemical properties as a drug candidate, they deserve consideration for further development by structure-activity relationship studies to optimize the antiobestic activities. Structural features relevant to the stabilization of the inhibitors in the active site of PTPRQ are addressed in detail.
Keyword
DockingInhibitorPTPRQVirtual screeningAntiobestic agents
ISSN
1742-4682
Publisher
Springer-BMC
DOI
http://dx.doi.org/10.1186/1742-4682-10-49
Type
Article
Appears in Collections:
Division of Biomedical Research > Disease Target Structure Research Center > 1. Journal Articles
Ochang Branch Institute > Chemical Biology Research Center > 1. Journal Articles
Critical Diseases Diagnostics Convergence Research Center > 1. Journal Articles
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