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Title 

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

Authors 

H ParkKeum Ran YuBonsu KuBo Yeon KimSeung Jun Kim

Publisher 

BioMed Central

Issue Date 

2013

Citation 

Theoretical Biology and Medical Modelling, vol. 10, no. 1, pp. 49-49

Keywords 

Antiobestic agentsDockingInhibitorPTPRQVirtual screening

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.

ISSN 

1742-4682

Link 

http://dx.doi.org/10.1186/1742-4682-10-49

Appears in Collections

1. Journal Articles > Journal Articles

Registered Date

2019-05-02


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