Evaluation of natural products from virtual screenings as SARS-CoV-2 main protease inhibitors using combinational experiments

文献类型： 外文期刊

第一作者： Zhou, Jiahao

作者： Zhou, Jiahao;Zhang, Rui;Yan, Haohao;Liu, Xiaoping;Chen, Yunyu;Shang, Chao

作者机构：

关键词： SARS-CoV-2; main protease inhibitor; fluorescence polarization; andrographolide; schaftoside

期刊名称：NATURAL PRODUCT RESEARCH （ 影响因子：2.2； 五年影响因子：2.3 ）

ISSN： 1478-6419

年卷期： 2024 年

页码：

收录情况： SCI

摘要： Recently, andrographolide, kaempferol, maslinic acid, rutin, and schaftoside have been identified as potent SARS-CoV-2 main protease (Mpro) inhibitors via molecular docking studies. However, no comprehensive in vitro testing of these compounds against Mpro has been conducted. In this study, we rigorously evaluated the in vitro inhibition of Mpro by these compounds using combinational experiments, including fluorescence resonance energy transfer (FRET), fluorescence polarization (FP), and dimerization-dependent red fluorescent protein (ddRFP) assays. Our data revealed that these compounds are not Mpro inhibitors based on the results from a set of in vitro assays. These results suggest that an efficient combination of a molecular docking approach and an experimental assay is essential for the discovery of Mpro inhibitors in the future. [Graphical Abstract]

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