Identification and biochemical characterization of DC07090 as a novel potent small molecule inhibitor against human enterovirus 71 3C protease by structure-based virtual screening

DC07090 as a novel potent small molecule inhibitor against human enterovirus 71 3C protease was identified with the combination of virtual screening and in vitro assays. Molecular docking, MD simulation and mutagenesis studies confirmed that DC07090 forms stable hydrogen-bonding interaction with the main chain of S128, G145, G164 and hydrophobic interaction with F25, L125, L127 and F170.340