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Title: FASCAPLYSIN as a Specific Inhibitor for CDK4: Insights from Molecular Modelling.
Authors: Shafiq, M. I.
Steinbrecher, T.
Schmid, R.
First Published: 2012
Publisher: Public Library of Science
Citation: PLoS ONE, 2012, 7 (8), p. e42612
Abstract: Cyclin-dependent kinases (CDKs) play a key role in the cell cycle and are important anti-cancer drug targets. The natural product fascaplysin inhibits CDK4 with surprising selectivity (IC(50) = 0.4 µM) compared to the close homolog CDK2 (IC(50) = 500 µM). Free energy calculations of the positively charged fascaplysin and an uncharged iso-electronic derivative in the CDK2 and CDK4 inhibitor complexes indicate that the positive charge of fascaplysin is crucial for selectivity. This finding will guide further improvements in the design of fascaplysin-based selective inhibitors for CDK4.
DOI Link: 10.1371/journal.pone.0042612
eISSN: 1932-6203
Version: Publisher Version
Status: Peer-reviewed
Type: Journal Article
Rights: Copyright © Shafiq et al, 2012. This is an open-access article distributed under the terms of the Creative Commons Attribution License, which permits unrestricted use, distribution, and reproduction in any medium, provided the original author and source are credited.
Appears in Collections:Published Articles, Dept. of Biochemistry

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