ArticleJournal of computer-aided molecular design2011
Identification of novel inhibitors of mitogen-activated protein kinase phosphatase-1 with structure-based virtual screening.
Article in Journal of computer-aided molecular design, 2011. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Cited by 2 papers.
What it found
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The trial behind it
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Who cites it
2 citing papers in PubMed.
- Identification of common inhibitors of wild-type and T315I mutant of BCR-ABL through the parallel structure-based virtual screening.Journal of computer-aided molecular design · 2012Article
- Mitogen-activated protein kinase phosphatase (MKP)-1 in immunology, physiology, and disease.Life sciences · 2012Review
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Authors and funding
5 authors.
Funding
No grant is acknowledged in the PubMed record.
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 IC(50) values ranging from 20 to 50 μM. 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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Registered trials
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