3D‐quantitative structure‐activity relationship study for the design of novel enterovirus A71 3C protease inhibitors | Zendy

Nie Quandeng | Zendy; Xu Xiaoyi | Zendy; Zhang Qi | Zendy; Ma Yuying | Zendy; Yin Zheng | Zendy; Shang Luqing | Zendy

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3D‐quantitative structure‐activity relationship study for the design of novel enterovirus A71 3C protease inhibitors

Author(s) -

Nie Quandeng,

Xu Xiaoyi,

Zhang Qi,

Ma Yuying,

Yin Zheng,

Shang Luqing

Publication year - 2018

Publication title -

chemical biology and drug design

Language(s) - English

Resource type - Journals

SCImago Journal Rank - 0.59

H-Index - 77

eISSN - 1747-0285

pISSN - 1747-0277

DOI - 10.1111/cbdd.13344

Subject(s) - pharmacophore , protease , enterovirus , chemistry , enterovirus 71 , computational biology , structure–activity relationship , coxsackievirus , in vitro , biochemistry , enzyme , stereochemistry , biology , virology , virus

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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