A 3D-QSAR model successfully guided the design of novel enterovirus A71 3C protease inhibitors with high in vitro activity.
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May guide EV-A71 inhibitor design; leaves open translation to clinical antivirals pending in vivo data.
A three‐dimensional quantitative structure‐activity relationships model of enterovirus A71 3C protease inhibitors was constructed in this study. The protein‐ligand interaction fingerprint was analyzed to generate a pharmacophore model. A predictive and reliable three‐dimensional quantitative structure‐activity relationships model was built based on the Flexible Alignment of Auto GPA . Moreover, three novel compounds ( I – III) were designed and evaluated for their biochemical activity against 3C protease and anti‐enterovirus A71 activity in vitro. III exhibited excellent inhibitory activity ( IC 50 = 0.031 ± 0.005 μM, EC 50 = 0.036 ± 0.007 μM). Thus, this study provides a useful quantitative structure‐activity relationships model to develop potent inhibitors for enterovirus A71 3C protease.
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Nie et al. (2018) studied this question.
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