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Title 

Structure-based virtual screening approach to the discovery of novel PTPMT1 phosphatase inhibitors

 

PTPMT1 탈인산화효소의 저해제 개발을 위한 구조기반 가상검색

Authors 

H ParkS Y KimA KyungTae-Sung YoonS E RyuDae Gwin Jeong

Publisher 

Elsevier

Issue Date 

2012

Citation 

Bioorganic & Medicinal Chemistry Letters, vol. 22, no. 2, pp. 1271-1275

Keywords 

Antidiabetic agentsDockingInhibitorPTPMT1Virtual screening

Abstract 

Dual-specificity protein tyrosine phosphatase localized to mitochondrion 1 (PTPMT1) has recently proved to be a promising therapeutic target for the treatment of type II diabetes. Herein we report the first example for a successful application of the structure-based virtual screening to identify the novel inhibitors of human PTPMT1. These inhibitors were computationally screened for having desirable physicochemical properties as a drug candidate and reveal a high potency with IC 50 values ranging from 0.7 to 17.3 μM. Therefore, they deserve consideration for further development by structure-activity relationship studies to optimize the antidiabetic activities. Structural features relevant to the stabilization of the newly identified inhibitors in the active site of PTPMT1 are addressed in detail.

ISSN 

0960-894X

Link 

http://dx.doi.org/10.1016/j.bmcl.2011.10.083

Appears in Collections

1. Journal Articles > Journal Articles

Registered Date

2017-04-19


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