상세 정보

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

Title 

Virtual screening with docking simulations and biochemical evaluation of VHY phosphatase inhibitors

Authors 

H ParkHye Seon LeeSeung Jun Kim

Publisher 

Pharmaceutical Society of Japan

Issue Date 

2015

Citation 

Chemical & Pharmaceutical Bulletin, vol. 63, no. 10, pp. 807-811

Keywords 

InhibitorMolecular dockingPhosphataseVH1-related member YVirtual screening

Abstract 

Although VH1-related member Y (VHY) phosphatase is responsible for the pathogenesis of neuroinflammatory diseases, no small-molecule inhibitor of VHY has been reported so far. Here we first report eight VHY inhibitors identified from molecular docking-based virtual screening and subsequent enzyme inhibition assays. These inhibitors exhibit good biochemical potencies against VHY, with associated IC50 values ranging from 1 to 9 μm. Because all these inhibitors were also screened in silico for having desirable physicochemical properties as a drug candidate, they deserve further investigation by structure-activity relationship studies to develop new medicines for the treatment of neuroinflammatory diseases. The structural features of VHY-inhibitor interactions relevant to the micromolar-level inhibitory activity are addressed in detail.

ISSN 

0009-2363

Link 

http://doi.org/10.1248/cpb.c15-00431

Appears in Collections

1. Journal Articles > Journal Articles

Registered Date

2019-05-02


Files in This Item: SizeFormat
13495.pdf899KbAdobe PDF
qrcode

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