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Study on the mechanism of active components of Liupao tea on 3CLpro based on HPLC-DAD fingerprint and molecular docking technique

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机构： [1]College of Traditional Chinese Medicine, Guangdong Pharmaceutical University, Guangzhou, P.R. China [2]Guangdong Provincial Key Laboratory of Biomedical Imaging, The Fifth Affiliated Hospital, Sun Yat-sen University, Zhuhai, P.R. China [3]College of Pharmacy, Guilin Medical University, Guilin, P.R. China [4]Tea Technology Research Department, Wuzhou Institute of Agricultural Sciences, Wuzhou, P.R. China

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关键词： 3-Chymotrypsin-Like protease (3CLpro) COVID-19 enzyme inhibition fingerprint spectrum Liupao tea molecular docking

摘要：

Liupao tea, a drink homologous to medicine and food. It can treat dysentery, relieve heat, remove dampness, and regulate the intestines and stomach. The objective of this study is to explore the material basis and mechanism of Liupao tea intervention in COVID-19 and to provide a new prevention and treatment programme for COVID-19. We used high performance liquid chromatography to analyze the extract of Liupao tea and establish its fingerprint. The main index components of the fingerprint were determined using SARS-COV-2 3-chymotrypsin-like protease (3CLpro), and an in vitro drug screening model based on fluorescence resonance energy transfer was used to evaluate its inhibitory activity in vitro. The fingerprint results showed that the alcohol extract of Liupao tea contained gallic acid, epigallocatechin gallate (EGCG), caffeine, epicatechin gallate, rutin, and ellagic acid. The molecular docking binding energies of the six index components of SARS-CoV-2 3Clpro were all less than −5.0 kJ/mol and showed strong binding affinity. The results of in vitro activity showed that the IC50 of EGCG was 8.84 μmol/L, which could inhibit SARS-CoV-2 3Clpro to a certain extent. This study unleashed that EGCG has a certain inhibitory effect on SARS-CoV-2 3CLpro, and Liupao tea has a certain significance as a tea drink for the prevention of COVID-19. Practical applications: The objective of this study was to explore the material basis and mechanism of Liupao tea intervention in COVID-19 and to provide a new prevention and treatment programme for COVID-19. The molecular docking binding energies of the six index components of Liupao tea with SARS-CoV-2 3CLpro were all less than −5.0 kJ/mol, among them, the enzyme activity experiment shows that EGCG has a certain inhibitory effect on SARS-CoV-2 3CLpro, it can be used as a potential SARS-CoV-2 3CLpro inhibitor. We predicted that the understandings gained in the current research may evidence that Liupao tea has a certain significance as a tea drink for the prevention of COVID-19. © 2021 Wiley Periodicals LLC.

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出版当年[2020]版：

大类 | 4 区生物

小类 | 4 区生化与分子生物学 4 区食品科技

最新[2025]版：

大类 | 3 区农林科学

小类 | 3 区生化与分子生物学 3 区食品科技

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出版当年[2019]版：

Q3 FOOD SCIENCE & TECHNOLOGY Q4 BIOCHEMISTRY & MOLECULAR BIOLOGY

最新[2023]版：

Q2 BIOCHEMISTRY & MOLECULAR BIOLOGY Q2 FOOD SCIENCE & TECHNOLOGY

影响因子： 3.5 最新[2023版] 3.8 最新五年平均 1.662 出版当年[2019版] 1.705 出版当年五年平均 1.358 出版前一年[2018版] 2.72 出版后一年[2020版]

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第一作者机构： [1]College of Traditional Chinese Medicine, Guangdong Pharmaceutical University, Guangzhou, P.R. China

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通讯作者：

通讯机构： [1]College of Traditional Chinese Medicine, Guangdong Pharmaceutical University, Guangzhou, P.R. China [4]Tea Technology Research Department, Wuzhou Institute of Agricultural Sciences, Wuzhou, P.R. China [*1]Wuzhou Institute of Agricultural Sciences, No. 139-3 Xinxing second Road, Wuzhou, Guangxi, 543000, China. [*2]Pharmaceutical University, No.280 East Road, Outer Ring, Guangzhou Higher Education Mega Center, Guangzhou, Guangdong 510006, P.R. China.

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Study on the mechanism of active components of Liupao tea on 3CLpro based on HPLC-DAD fingerprint and molecular docking technique

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