상세 정보

underline
Metadata Downloads : dc(xml) or Excel
Cited 0 time in scopus ci

Title 

Discovery of novel striatal-enriched protein tyrosine phosphatase inhibitors through structure-based virtual screening

Authors 

Bonsu KuJin A YouHye Seon LeeHo Chul ShinH ParkSeung Jun Kim

Publisher 

The Korean Chemical Society

Issue Date 

2016

Citation 

Bulletin of the Korean Chemical Society, vol. 37, no. 11, pp. 1783-1788

Keywords 

InhibitorStriatal-enriched protein tyrosine phosphataseVirtual screening

Abstract 

Striatal-enriched protein tyrosine phosphatase (STEP) is considered a potential target for the development of therapeutics for neurodegenerative diseases and cocaine addiction. We herein report 10 novel STEP inhibitors identified using a combination of in silico structure-based virtual screening with an accurate solvation free energy term-applied improved scoring function and in vitro phosphatase inhibition assay. These compounds, computationally selected for their advantageous physicochemical properties as drug candidates, exhibited micromolar IC50 values of 3.21-10.6 ?M. Enzyme kinetic assays together with structure-based docking simulations suggested that three most potent inhibitors are novel surrogates for phosphotyrosine that are accommodated at the active site of STEP. We expect that identification of these compounds will provide a foundation for further improvement and optimization to develop STEPtargeting drug candidate molecules.

ISSN 

0253-2964

Link 

http://dx.doi.org/10.1002/bkcs.10974

Appears in Collections

1. Journal Articles > Journal Articles

Registered Date

2019-05-02


There are no files associated with this item.
qrcode

FusionCharts.
DSpace Software Coptright(c) 2010 MIT and Hewleft-Packard  /  KRIBB-REPOSITORY ( Email:jakim@kribb.re.kr)