Structure-based virtual screening approach to the discovery of novel PTPMT1 phosphatase inhibitors
- Authors
- Park, Hwangseo; Kim, Song Yi; Kyung, Ayoung; Yoon, Tae-sung; Ryu, Seong Eon; Jeong, Dae Gwin
- Issue Date
- Jan-2012
- Publisher
- PERGAMON-ELSEVIER SCIENCE LTD
- Keywords
- Virtual screening; PTPMT1; Inhibitor; Docking; Antidiabetic agents
- Citation
- BIOORGANIC & MEDICINAL CHEMISTRY LETTERS, v.22, no.2, pp.1271 - 1275
- Indexed
- SCIE
SCOPUS
- Journal Title
- BIOORGANIC & MEDICINAL CHEMISTRY LETTERS
- Volume
- 22
- Number
- 2
- Start Page
- 1271
- End Page
- 1275
- URI
- https://scholarworks.bwise.kr/hanyang/handle/2021.sw.hanyang/166565
- DOI
- 10.1016/j.bmcl.2011.10.083
- ISSN
- 0960-894X
- Abstract
- Dual-specificity protein 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 IC50 values ranging from 0.7 to 17.3 mu M. 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.
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