期刊
BIOORGANIC & MEDICINAL CHEMISTRY LETTERS
卷 23, 期 12, 页码 3496-3499出版社
PERGAMON-ELSEVIER SCIENCE LTD
DOI: 10.1016/j.bmcl.2013.04.048
关键词
Virtual screening; Molecular docking; Carbonic anhydrase inhibitors; Sulfonamides
资金
- National Natural Science Foundation of China [21173076, 81102420, 81222046]
- Innovation Program of Shanghai Municipal Education Commission [10ZZ41]
- Shanghai Committee of Science and Technology [11DZ2260600]
- Special Fund for Major State Basic Research Project [2009CB918501]
- 863 Hi-Tech Program of China [2012AA020308]
- Fundamental Research Funds for the Central Universities
Through structure-based virtual screening, some dozen of benzene sulfonamides with novel scaffolds are identified as potent inhibitors against carbonic anhydrase (CA) IX with IC50 values ranging from 2.86 to 588.34 nM. Among them, compounds 1 and 9 show high selectivity against tumor-target CA IX over CA II (the selectivity ratios are 21.3 and 136.6, respectively). The possible binding poses of hit compounds are also explored and the selectivity is elucidated by molecular docking simulations. The hit compounds discovered in this work would provide novel scaffolds for further hit-to-lead optimization. (C) 2013 Elsevier Ltd. All rights reserved.
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