Journal
BIOORGANIC & MEDICINAL CHEMISTRY LETTERS
Volume 20, Issue 12, Pages 3675-3679Publisher
PERGAMON-ELSEVIER SCIENCE LTD
DOI: 10.1016/j.bmcl.2010.04.095
Keywords
FABP4; FABP3; Inhibitor; Selectivity; MD studies; Mutation
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Funding
- NNSF [20721003]
- National 863 Project [2007AA02Z301]
- National Science & Technology Major Project [2009ZX09301-001, 2009ZX09501-001]
- CAS Innovation Project [KSCX2-YW-R-208]
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In this study, a series of small molecule inhibitors of human FABP4 were identified through virtual screening. Compound 1 is the most potent hit against FABP4 with a selectivity of more than 144-fold preferences over human FABP3. In addition, MD simulation and mutation studies revealed key residues for inhibitory potency and selectivity, which provides a guideline for further drug design against obesity, diabetes and atherosclerosis. (c) 2010 Elsevier Ltd. All rights reserved.
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