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Published on: January 9, 2019
Structure-activity relationship study of peptidomimetic aldehydes as enterovirus 71 3C protease inhibitors
Yangyang Zhai1, Yuying Ma1, Fei Ma1
1State Key Laboratory of Medicinal Chemical Biology, College of Pharmacy and Tianjin Key Laboratory of Molecular Drug Research, Nankai University, Haihe Education Park, 38 Tongyan Road, Tianjin 300353, People's Republic of China.
Abstract:
A series of peptidomimetic aldehydes were designed, synthesized, and evaluated for their biochemical activity against 3C protease (3Cpro) and anti-enterovirus 71 (EV71) activity in vitro. Molecular docking revealed that 5s (IC50 = 0.22 ± 0.07 μM, EC50 = 0.18 ± 0.05 μM) could bind well to the active site of EV71 3Cpro, which was consistent with the biological data compared to reference 5a (IC50 = 0.54 ± 0.02 μM, EC50 = 0.26 ± 0.07 μM). Structure and relationship study led to the discovery of aldehyde 5x (IC50 = 0.10 ± 0.02 μM, EC50 = 0.11 ± 0.07 μM), which exhibited the most potent 3Cpro inhibitory and antiviral activity.
