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Probing The Binding Mechanism Of Novel Dual NF-κB/AP-1 Inhibitors By 3D-QSAR, Docking And Molecular Dynamics Simulations

Shaojie Ma, Shepei Tan, Danqing Fang, Rong Zhang, Shengfu Zhou, Wenjuan Wu, Kangcheng Zheng

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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.