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Structure-based virtual screening approach to identify novel classes of Cdc25B phosphatase inhibitors
- Issue Date
- Aug-2009
- Publisher
- PERGAMON-ELSEVIER SCIENCE LTD
- Keywords
- Cdc25B phosphatase; Inhibitor; Anticancer agents; Virtual screening; Docking computation
- Citation
- BIOORGANIC & MEDICINAL CHEMISTRY LETTERS, v.19, no.15, pp 4372 - 4375
- Pages
- 4
- Journal Title
- BIOORGANIC & MEDICINAL CHEMISTRY LETTERS
- Volume
- 19
- Number
- 15
- Start Page
- 4372
- End Page
- 4375
- ISSN
- 0960-894X
1464-3405
- Abstract
- Discovery of Cdc25B phosphatase inhibitors has been actively pursued with the aim to develop anticancer agents. We have been able to identify eight novel Cdc25B inhibitors by means of a computer-aided drug design protocol involving the virtual screening with docking simulations under consideration of the effects of ligand solvation in the binding free energy function. Structural features relevant to the interactions of the newly identified inhibitors with the active-site residues of Cdc25B are also discussed in detail. (C) 2009 Elsevier Ltd. All rights reserved.
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