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- Discovery of novel Cdc25 phosphatase inhibitors with micromolar activity based on the structure-based virtual screening
- H Park; Young Jae Bahn; Suk Kyeong Jung; Dae Gwin Jeong; S H Lee; Il Seo; Tae-Sung Yoon; Seung Jun Kim; Seong Eon Ryu
- Bibliographic Citation
- Journal of Medicinal Chemistry, vol. 51, no. 18, pp. 5533-5541
- Publication Year
- Cdc25 phosphatases have been considered as attractive drug targets for anticancer therapy because of the correlation of their overexpression with a wide variety of cancers. We have been able to identify five novel Cdc25 phosphatase inhibitors with micromolar activity by means of a computer-aided drug design protocol involving the homology modeling of Cdc25 A and the virtual screening with the automated AutoDock program implementing the effects of ligand solvation in the scoring function. Because the newly discovered inhibitors are structurally diverse and reveal a significant potency with IC50 values lower than 10 μM, they can be considered for further development by structure-activity relationship studies or de novo design methods. The differences in binding modes of the identified inhibitors in the active sites of Cdc25A and B are discussed in detail.
- Amer Chem Soc
- Appears in Collections:
- Division of Research on National Challenges > Bionanotechnology Research Center > 1. Journal Articles
Critical Diseases Diagnostics Convergence Research Center > 1. Journal Articles
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