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基于HPLC-DAD指纹图谱和分子对接技术的六堡茶活性成分对3CL作用机制的研究

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

作者信息

Ni Wei-Ju, Chen Xiao-Xue, Wei Shu-Yun, Lan Lun-Li, Qiu Rui-Jin, Ling Yi-Ping, Zhou Dan-Shui, Wu Zhi-Min, Cao Zhong-Huan, Yu Cui-Ping, Zeng Yu

机构信息

College of Traditional Chinese Medicine, Guangdong Pharmaceutical University, Guangzhou, P.R. China.

Guangdong Provincial Key Laboratory of Biomedical Imaging, The Fifth Affiliated Hospital, Sun Yat-sen University, Zhuhai, P.R. China.

出版信息

J Food Biochem. 2021 May;45(5):e13707. doi: 10.1111/jfbc.13707. Epub 2021 Mar 24.

DOI:10.1111/jfbc.13707
PMID:33760271
Abstract

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 (3CL ), 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 3Cl were all less than -5.0 kJ/mol and showed strong binding affinity. The results of in vitro activity showed that the IC of EGCG was 8.84 μmol/L, which could inhibit SARS-CoV-2 3Cl to a certain extent. This study unleashed that EGCG has a certain inhibitory effect on SARS-CoV-2 3CL , 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 3CL 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 3CL , it can be used as a potential SARS-CoV-2 3CL 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.

摘要

六堡茶,一种药食同源的饮品。它能治疗痢疾、清热、祛湿、调理肠胃。本研究的目的是探索六堡茶干预新型冠状病毒肺炎(COVID-19)的物质基础和作用机制,为COVID-19提供新的防治方案。我们采用高效液相色谱法分析六堡茶提取物并建立其指纹图谱。利用新型冠状病毒2型3-糜蛋白酶样蛋白酶(3CL)确定指纹图谱的主要指标成分,并采用基于荧光共振能量转移的体外药物筛选模型评估其体外抑制活性。指纹图谱结果表明,六堡茶乙醇提取物含有没食子酸、表没食子儿茶素没食子酸酯(EGCG)、咖啡因、表儿茶素没食子酸酯、芦丁和鞣花酸。新型冠状病毒2型3Cl的六种指标成分的分子对接结合能均小于-5.0 kJ/mol,显示出较强的结合亲和力。体外活性结果表明,EGCG的IC50为8.84 μmol/L,能一定程度上抑制新型冠状病毒2型3Cl。本研究发现EGCG对新型冠状病毒2型3CL有一定抑制作用,六堡茶作为预防COVID-19的茶饮具有一定意义。实际应用:本研究的目的是探索六堡茶干预COVID-19的物质基础和作用机制,为COVID-19提供新的防治方案。六堡茶与新型冠状病毒2型3CL的六种指标成分的分子对接结合能均小于-5.0 kJ/mol,其中酶活性实验表明EGCG对新型冠状病毒2型3CL有一定抑制作用,可作为潜在的新型冠状病毒2型3CL抑制剂。我们预测,当前研究所得的认识可能证明六堡茶作为预防COVID-19的茶饮具有一定意义。

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