Probing the binding mechanism of novel dual NF-κB/AP-1 inhibitors by 3D-QSAR, docking and molecular dynamics simulations
- 9 September 2015
- journal article
- research article
- Published by Royal Society of Chemistry (RSC) in RSC Advances
- Vol. 5 (99) , 81523-81532
Abstract
Potent dual NF-κB/AP-1 inhibitors could effectively treat immunoinflammatory diseases. An integrated computational study was carried out to identify the most favourable binding sites, the structural features and the interaction mechanisms.Keywords
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