Identification of novel inhibitors of mitogen-activated protein kinase phosphatase-1 with structure-based virtual screening
- Authors
- Park, Hwangseo; Jeon, Jeong-Yi; Kim, Song Yi; Jeong, Dae Gwin; Ryu, Seong Eon
- Issue Date
- May-2011
- Publisher
- SPRINGER
- Keywords
- Virtual screening; Drug discovery; Docking; MKP-1 inhibitor; Solvation
- Citation
- JOURNAL OF COMPUTER-AIDED MOLECULAR DESIGN, v.25, no.5, pp.469 - 475
- Indexed
- SCIE
SCOPUS
- Journal Title
- JOURNAL OF COMPUTER-AIDED MOLECULAR DESIGN
- Volume
- 25
- Number
- 5
- Start Page
- 469
- End Page
- 475
- URI
- https://scholarworks.bwise.kr/hanyang/handle/2021.sw.hanyang/168553
- DOI
- 10.1007/s10822-011-9432-2
- ISSN
- 0920-654X
- Abstract
- Mitogen-activated protein kinase phosphatase-1 (MKP-1) has proved to be an attractive target for the development of therapeutics for the treatment of cancer. We report the first example for a successful application of the structure-based virtual screening to identify the novel inhibitors of MKP-1. It is shown that the efficiency of virtual screening can be enhanced significantly by the incorporation of a new solvation energy term in the scoring function. The newly found inhibitors have desirable physicochemical properties as a drug candidate and reveal a moderate potency with IC50 values ranging from 20 to 50 mu M. Therefore, they deserve a consideration for further development by structure-activity relationship studies to optimize the inhibitory activities. Structural features relevant to the stabilization of the inhibitors in the active site of MKP-1 are discussed in detail.
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